diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index 248e0bed7..5786b82d5 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -17,14 +17,14 @@ jobs: steps: - uses: actions/checkout@v3 - - name: Set up Python 3.9 - uses: actions/setup-python@v3.1.2 + - name: Set up Python 3.10 + uses: actions/setup-python@v4.0.0 with: - python-version: 3.9 + python-version: '3.10' - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-docs-${{ hashFiles('**/pyproject.toml') }} @@ -68,7 +68,7 @@ jobs: - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }} @@ -76,7 +76,7 @@ jobs: pip-pre-commit- - name: Set up Python 3.8 - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: 3.8 @@ -104,7 +104,7 @@ jobs: - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }} @@ -112,7 +112,7 @@ jobs: pip-${{ matrix.python-version }}-tests - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: ${{ matrix.python-version }} @@ -130,7 +130,7 @@ jobs: pip install codecov codecov - - uses: actions/upload-artifact@v2 + - uses: actions/upload-artifact@v3 if: failure() with: name: matplotlib-comparison-${{ matrix.python-version }} @@ -144,7 +144,7 @@ jobs: steps: - uses: actions/checkout@v3 - name: Set up Python 3.7 - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: 3.7 - name: Install flit diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 8dadb753f..a4ddfd193 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -11,14 +11,14 @@ jobs: steps: - uses: actions/checkout@v3 - - name: Set up Python 3.9 - uses: actions/setup-python@v3.1.2 + - name: Set up Python 3.10 + uses: actions/setup-python@v4.0.0 with: - python-version: 3.9 + python-version: '3.10' - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-docs-${{ hashFiles('**/pyproject.toml') }} @@ -62,7 +62,7 @@ jobs: - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }} @@ -70,7 +70,7 @@ jobs: pip-pre-commit- - name: Set up Python 3.8 - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: 3.8 @@ -103,7 +103,7 @@ jobs: - name: Cache python dependencies id: cache-pip - uses: actions/cache@v3.0.2 + uses: actions/cache@v3.0.4 with: path: ~/.cache/pip key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }} @@ -111,7 +111,7 @@ jobs: pip-${{ matrix.python-version }}-tests - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: ${{ matrix.python-version }} @@ -129,7 +129,7 @@ jobs: pip install codecov codecov - - uses: actions/upload-artifact@v2 + - uses: actions/upload-artifact@v3 if: failure() with: name: matplotlib-comparison-${{ matrix.python-version }} diff --git a/.github/workflows/fleur-release.yml b/.github/workflows/fleur-release.yml index c8ce9baf3..b2a5db75a 100644 --- a/.github/workflows/fleur-release.yml +++ b/.github/workflows/fleur-release.yml @@ -14,7 +14,7 @@ jobs: - uses: actions/checkout@v3 - name: Set up Python 3.8 - uses: actions/setup-python@v3.1.2 + uses: actions/setup-python@v4.0.0 with: python-version: 3.8 @@ -40,7 +40,7 @@ jobs: run: exit 1 - name: Create Pull Request - uses: peter-evans/create-pull-request@v4.0.2 + uses: peter-evans/create-pull-request@v4.0.4 with: commit-message: "[fleur release] Fleur schema update" branch: fleur-release/schema diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 71396aa1b..1479983c1 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -5,7 +5,7 @@ ci: repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.1.0 + rev: v4.2.0 hooks: - id: double-quote-string-fixer types: [python] @@ -42,7 +42,7 @@ repos: ] - repo: https://github.com/asottile/pyupgrade - rev: v2.31.1 + rev: v2.32.0 hooks: - id: pyupgrade args: [ @@ -52,6 +52,13 @@ repos: - repo: local hooks: + #Since this runs after the formatter the docstrings should already satisfy all other hooks + - id: make-fleurxmlmodifier-doc + name: Generate Docstrings for Setter methods of FleurXMLModifier + entry: python ./utils/write_fleurxmlmodifier_docstrings.py + language: system + pass_filenames: false + - id: pylint-errors name: pylint-errors entry: pylint @@ -103,4 +110,5 @@ repos: masci_tools/tools/greensfunction.py| masci_tools/cmdline/parameters/slice.py| masci_tools/vis/parameters.py| + masci_tools/util/ipython.py| )$ diff --git a/.readthedocs.yml b/.readthedocs.yml index d3f7cf52f..b8f0969bd 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -5,7 +5,6 @@ formats: - pdf python: - version: 3.9 install: - method: pip path: . @@ -13,4 +12,6 @@ python: - docs build: - image: testing + os: ubuntu-20.04 + tools: + python: "3.10" diff --git a/CHANGELOG.md b/CHANGELOG.md index d1223542f..6106c000a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,53 @@ # Changelog +## v.0.11.0 +[full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.10.1...v0.11.0) + +This release adds some improvements to the XML and HDF5 handling mainly for better AiiDA-Fleur +support. Also major updates to documentation configurations and Green's function calculations. + +### Added +- Added `FleurElementMaker` class. This can be used to create XML elements compatible with a given version from scratch. + Has case-insensitivity and converts values to strings for XML [[#159]](https://github.com/JuDFTteam/masci-tools/pull/159) + Example + ```python + from masci_tools.util.xml.builder import FleurElementMaker + E = FleurElementMaker.fromVersion('0.35') + new_kpointset = E.kpointlist( + *( + E.kpoint(kpoint, weight=weight, label=special_labels[indx]) if indx in special_labels else + E.kpoint(kpoint, weight=weight) for indx, (kpoint, weight) in enumerate(zip(kpoints, weights)) + ), + name=name, + count=nkpts, + type=kpoint_type) + ``` +- Function `serialize_xml_arguments` to `masci_tools.util.xml.common_functions` to remove XML elements/trees from positional/keyword arguments and replace them with string representations of the XML. Can be used in AiiDA-Fleur +- Module `masci_tools.util.ipython` and ipython extension (`%load_ext masci_tools`). Adds syntax highlighted XML tree output and creating HTML syntax highlighted diffs of XML trees [[#158]](https://github.com/JuDFTteam/masci-tools/pull/158) +- Added calculation of Jij Tensor from intersite Green's functions [[#170]](https://github.com/JuDFTteam/masci-tools/pull/170) + +### Improvements +- Added `name` entry to `SchemaDict.tag_info` which contains the tag name in the original case [[#159]](https://github.com/JuDFTteam/masci-tools/pull/159) +- `convert_to_xml` is made more strict. Conversion `int` to `str` uses the `{:d}` format specifier and string conversion is no longer always attempted [[#159]](https://github.com/JuDFTteam/masci-tools/pull/159) +- Improvements to Colorbar creation in matplotlib plotting methods. Limits are now set consistently with `limits={'color': (low, high)}` in the plot and colorbar. Spinpolarized bandplots now show two colorbars for the two colormaps if requested +- `get_parameter_data` now also extracts the `gamma` switch for kpoint generation for more consistent roundtrips. This is only set if the first kpoint in the mesh is the gamma point and there are multiple +- `load_inpxml` and `load_outxml` now consistently accept the XML file given as a +string of the content. The content no longer has to be manually encoded as bytes +- The method `FleurXMLModifier.modify_xmlfile` now always returns two things. The modified XML tree and a dictionary with all additional file contents, e.g. `n_mmp_mat`. +- Support for aligning spin/real-space frames of Green's functions. Several further imporvements/bugfixes for Green's function modules [[#170]](https://github.com/JuDFTteam/masci-tools/pull/170) + +### Bugfixes +- Bugfix for `outxml_parser` returning a nested list for Hubbard 1 distances, where a flat list was expected. Removed `force_list` argument from the parsing task definition +- Fixes in `plot_fleur_bands`, when providing custom weights without spin suffixes, i.e. `_up`/`_down` +- Fix in `HDF5Reader`. IO like objects without an attached filename would lead to an early error. This is the case for example for some readers in the file repository implementation used in AiiDA v2.0 +- Fix in `HDF5Reader`. The file handles for compressed files in the AiiDA v2 repository have to be copied into a temporary file first before they can be used + +### For Developers +- Docs: Updated `sphinx` and `sphinx-autodoc-typehints` versions and build docs on python 3.10 [[#156]](https://github.com/JuDFTteam/masci-tools/pull/156) +- Docs: Converted to `MyST` markdown and where appropriate introduced `myst-nb` for executing code cells in the documentation, e.g. generate plotting examples [[#157]](https://github.com/JuDFTteam/masci-tools/pull/157) +- Bokeh regression tests now strip out the bokeh version from the test files +- Added pre-commit hook, which generates the docstrings for the `FleurXMLModifier` registration methods from their XML setter function counterparts [[#166]](https://github.com/JuDFTteam/masci-tools/pull/166) + ## v0.10.1 [full changelog](https://github.com/JuDFTteam/masci-tools/compare/v0.10.0...v0.10.1) @@ -13,11 +61,11 @@ This release provides several new features in the XML modification/evaluation fo working with DFT+U density matrix files are also fixed. ### Added - New XML setter `align_nmmpmat_to_sqa` to rotate the density matrix file according to SQAs specified either for noco or second variation SOC [[#140]](https://github.com/JuDFTteam/masci-tools/pull/140) -- Added `task_list` property to `FleurXMLModifier` to construct a list which can be used to replicate the same `FleurXMLModifier` with the `fromList()` classmethod [[#149]](https://github.com/JuDFTteam/masci-tools/pull/#149) -- Added `FleurXMLContext`, which acts as a holder of th XML elements, schema dictionary, constants and logger to reduce the amount of information/clutter in functions evaluating things from the XML file [[#152]](https://github.com/JuDFTteam/masci-tools/pull/#152) +- Added `task_list` property to `FleurXMLModifier` to construct a list which can be used to replicate the same `FleurXMLModifier` with the `fromList()` classmethod [[#149]](https://github.com/JuDFTteam/masci-tools/pull/149) +- Added `FleurXMLContext`, which acts as a holder of th XML elements, schema dictionary, constants and logger to reduce the amount of information/clutter in functions evaluating things from the XML file [[#152]](https://github.com/JuDFTteam/masci-tools/pull/152) Note: The class `ParseTasks` used in the `outxml_parser` was simplified and placed into the `outxml_parser` module and the decorator `register_parsing_function` was removed. This was done without deprecation since they were exclusively used in the `outxml_parser` and were the main cause of cyclic import problems previously -- Added several predefined conversions to/from input version `0.35` to `inpxml_converter` [[#153]](https://github.com/JuDFTteam/masci-tools/pull/#153) +- Added several predefined conversions to/from input version `0.35` to `inpxml_converter` [[#153]](https://github.com/JuDFTteam/masci-tools/pull/153) ### Improvements - Added `inverse` argument to nmmpmat XML setters. These will correctly produce the inverse rotation operation for the given angles. Also allow setting `orbital='all'` in `rotate_nmmpmat` to rotate all blocks by the given angles [[#140]](https://github.com/JuDFTteam/masci-tools/pull/140) @@ -28,11 +76,11 @@ working with DFT+U density matrix files are also fixed. - Added basic tests of `masci_tools.tools.greensfunction` module and fixed several bugs found due to this [[#150]](https://github.com/JuDFTteam/masci-tools/pull/150) - Fixed bug in XML setters operating on the DFT+U density matrix file not correctly extracting the number of spin blocks when only setting `l_mperp` - Fixed bug, when using the `FleurXMLModifier` directly (not in `aiida-fleur`), included XML files were not handled -- Fixed bug in `outxml_parser`, when the XML file had to be repaired and more than one iteration was present the wrong iteration was chosen as the last stable iteration [[#152]](https://github.com/JuDFTteam/masci-tools/pull/#152) +- Fixed bug in `outxml_parser`, when the XML file had to be repaired and more than one iteration was present the wrong iteration was chosen as the last stable iteration [[#152]](https://github.com/JuDFTteam/masci-tools/pull/152) ### Deprecated -- The module `masci_tools.io.io_fleurxml` is renamed to `masci_tools.io.fleur_xml` [[#152]](https://github.com/JuDFTteam/masci-tools/pull/#152) -- The module `masci_tools.util.parse_task_decorator` is removed. All decorators are now availaibe under `masci_tools.io.parsers.fleur` [[#152]](https://github.com/JuDFTteam/masci-tools/pull/#152) +- The module `masci_tools.io.io_fleurxml` is renamed to `masci_tools.io.fleur_xml` [[#152]](https://github.com/JuDFTteam/masci-tools/pull/152) +- The module `masci_tools.util.parse_task_decorator` is removed. All decorators are now availaibe under `masci_tools.io.parsers.fleur` [[#152]](https://github.com/JuDFTteam/masci-tools/pull/152) ### For Developers - Added `py.typed` marker to masci-tools, since a large part of the outside facing code (especially the XML APIs are typed). With this marker other packages can use the typehints in this package diff --git a/docs/source/conf.py b/docs/source/conf.py index f2ce90166..6144bbda3 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,7 +27,7 @@ # Add any Sphinx extension module names here, as strings. They can be # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. -extensions = ['myst_parser', +extensions = ['myst_nb', 'sphinx.ext.autodoc', 'sphinx.ext.doctest', 'sphinx.ext.todo', @@ -36,17 +36,20 @@ 'sphinx.ext.ifconfig', 'sphinx.ext.viewcode', 'sphinx.ext.intersphinx', - 'sphinx_toolbox.more_autodoc.typehints', - 'sphinx_toolbox.more_autodoc.overloads', 'sphinx_autodoc_typehints', + 'sphinx_copybutton', 'sphinx_click'] intersphinx_mapping = {'numpy': ('https://numpy.org/doc/stable/', None), 'python': ('https://docs.python.org/3', None), 'lxml': ('https://lxml.de/apidoc/',None), - 'h5py': ('https://docs.h5py.org/en/latest/', None)} + 'h5py': ('https://docs.h5py.org/en/latest/', None), + 'pandas': ('http://pandas.pydata.org/pandas-docs/dev', None)} -myst_enable_extensions = [] +myst_enable_extensions = ['colon_fence', + 'fieldlist', + 'dollarmath', + 'deflist'] todo_include_todos = True @@ -255,7 +258,7 @@ # No sphinx_rtd_theme installed pass -autodoc_mock_imports = ['bokeh'] +autodoc_mock_imports = ['bokeh', '_typeshed'] # -- Options for manual page output --------------------------------------- @@ -397,15 +400,10 @@ ('py:obj', 'plum'), ('py:class', 'etree._XPathObject'), ('py:class', 'h5py._hl.group.Group'), - ('py:class', 'etree._Element'), - ('py:class', 'etree.XPath'), ('py:class', 'TypeAlias'), - ('py:class', 'Logger'), - ('py:class', 'FilterType'), - ('py:class', 'XMLLike'), - ('py:class', 'etree.XPathElementEvaluator'), ('py:class', 'contextlib._GeneratorContextManager'), - ('py:data', 'masci_tools.io.parsers.fleur.fleur_outxml_parser.F') + ('py:data', 'masci_tools.io.parsers.fleur.fleur_outxml_parser.F'), + ('py:class', 'np.ndarray') ] diff --git a/docs/source/devel_guide/fleur_parser.md b/docs/source/devel_guide/fleur_parser.md new file mode 100644 index 000000000..d2a11856d --- /dev/null +++ b/docs/source/devel_guide/fleur_parser.md @@ -0,0 +1,147 @@ +(devguidefleurxml)= + +# Updating or adapting the Fleur Parsers + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.fleur_schema +``` + +Each input and output file for Fleur has a correspong XML-Schema, where the structure +of these files are defined. + +To be able to parse such files efficiently and without hardcoding their structure +we extract all necessary information about the schemas in the modules under +{py:mod}`~masci_tools.io.parsers.fleur_schema`. The resulting python dictionaries +can be accessed via the classes {py:class}`InputSchemaDict` and {py:class}`OutputSchemaDict`. +The easiest way to instantiate one of these objects is to use the +{py:meth}`InputSchemaDict.fromVersion()` or {py:meth}`OutputSchemaDict.fromVersion()` methods +by providing the desired version string. + +## Adding/modifying a Fleur Schema: + +The command `masci-tools fleur-schema add ` can be used to add +the schema to the repository. If the schema for the specified version already exists +an error is raised. To ignore this error the option `--overwrite` can be used. + +## Adapting the outxml_parser: + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.fleur +``` + +In contrast to the input file parser {py:func}`inpxml_parser()`, which parses all information available, +the {py:func}`outxml_parser()` has to be more flexible. The out file has much more information which might +not be always useful for users. Therefore the selection of what is parsed has to be much more specific. + +This selection is expressed in the context of tasks. In general this corresponds to things like: +\- Total energy +\- Charge density distances +\- Magnetic moments +\- and so on ... + +These are expressed in a definition in form of a dictionary. Below a simple example +(Total energy) is shown, which parses the `value` and `units` attribute of the +`totalEnergy` tag. The hardcoded known parsing tasks can be found in +{py:mod}`~masci_tools.io.parsers.fleur.default_parse_tasks`. + +```python +total_energy_definition = { + 'energy_hartree': { + 'parse_type': 'singleValue', + 'path_spec': { + 'name': 'totalEnergy' + } + }, +} +``` + +The definition of a task can consist of multiple keys (in this case only `energy_hartree`), +which by default correspond to the keys in the resulting output dictionary. Each key has +to contain the `parse_type` and `path_spec` key. The `parse_type` defines the +method used to extract the information. + +The following are possible: + +:attrib: Will parse the value of the given attribute +:text: Will parse the text of the given tag +:numberNodes: Will return the number of nodes for the given tag +:exists: Will return, whether the given tag exists +:attrib_exists: Will return, whether the given attribute exists +:allAttribs: Will parse all known attributes at the given tag + into a dictionary +:parentAttribs: Will parse all known attributes at the given tag + into a dictionary, but for the parent of the tag +:singleValue: Special case of allAttribs to parse value and units + attribute for the given tag +:xmlGetter: Will execute a function in the module {py:mod}`~masci_tools.util.xml.xml_getters` given in the `name` entry + +The `path_spec` key specifies how the key can be uniquely identified. +It can contain the following specifications: + +:name: Name of the wanted tag/attribute +:contains: A phrase, which has to occur in the path +:not_contains: A phrase, which has to not occur in the path +:exclude: list of str. Only valid for attributes (these are sorted into different + categories `unique`, `unique_path` and `other`). This attribute can + exclude one or more of these categories + +All except the `name` key are optional and should be constructed so that there is only one +possible choice. Otherwise an exception is raised. There are other keywords, which can be entered +here. These control how the parsed data is entered into the output dictionary. +For a definition of these keywords, please refer to +{py:mod}`~masci_tools.io.parsers.fleur.default_parse_tasks`. + +Each task can also contain a number of control keys, determining when to perform the tasks. +Each of these keys begins with an underscore. All of these are optional. +The following are valid: + +:_general: bool, if True (default False) the task is not performed for + each iteration but once on the root of the file +:_minimal: bool, if True the task is performed even when `minimal_mode = True` + is given +:_modes: list of tuples specifying requirements on the `fleur_modes` for the task. + For example `[('jspins', 2), ('soc', True)]` will only perform the task for a + magnetic SOC calculation +:_conversions: list of str, giving the names of functions to call after this task. + Functions given here have to be decorated with the + {py:func}`conversion_function()` decorator +:_special: bool, if True (default False) this task is *NEVER* added automatically + and has to be added by hand + +## Migrating the parsing tasks + +These task definitions might have to be adapted for new fleur versions. Some changes +might be possible to make in {py:mod}`~masci_tools.io.parsers.fleur.default_parse_tasks` +directly without breaking backwards compatibility. If this is not possible there is +a decorator {py:func}`register_migration()` to define a function that is recognized +by the {py:func}`outxml_parser()` to convert between versions. A usage example is shown below. + +```python +from masci_tools.io.parsers.fleur import register_migration +import copy + +@register_migration(base_version='0.33', target_version='0.34') +def migrate_033_to034(definition_dict): + """ + Fictitious migration from 0.33 to 0.34 + Moves the `number_of_atom_types` attribute from reading a simple + attribute to counting the number of atomGroups in the input section + And removes orbital_magnetic_moments task + """ + + #IMPORTANT: First copy the original dict + new_dict = copy.deepcopy(definition_dict) + + #If a task is incompatible remove it from the defintion_dict + new_dict.pop('orbital_magnetic_moments') + + new_dict['general_out_info'].pop('number_of_atom_types') + new_dict['general_inp_info']['number_of_atom_types'] = { + 'parse_type': 'numberNodes', + 'path_spec': { + 'name': 'atomGroup' + } + } + + return new_dict +``` diff --git a/docs/source/devel_guide/fleur_parser.rst b/docs/source/devel_guide/fleur_parser.rst deleted file mode 100644 index ff81a57a8..000000000 --- a/docs/source/devel_guide/fleur_parser.rst +++ /dev/null @@ -1,118 +0,0 @@ -Updating or adapting the Fleur Parsers -++++++++++++++++++++++++++++++++++++++++++++++++ - -Each input and output file for Fleur has a correspong XML-Schema, where the structure -of these files are defined. - -To be able to parse such files efficiently and without hardcoding their structure we extract all necessary information about the schemas in the modules under :py:mod:`~masci_tools.io.parsers.fleur_schema`. The resulting python dictionaries can be accessed via the classes :py:class:`~masci_tools.io.parsers.fleur_schema.InputSchemaDict` and :py:class:`~masci_tools.io.parsers.fleur_schema.OutputSchemaDict`. The easiest way to instantiate one of these objects is to use the :py:meth:`~masci_tools.io.parsers.fleur_schema.InputSchemaDict.fromVersion()` or :py:meth:`~masci_tools.io.parsers.fleur_schema.OutputSchemaDict.fromVersion()` methods by providing the desired version string. - -Adding/modifying a Fleur Schema: ---------------------------------- - -The command ``masci-tools fleur-schema add `` can be used to add the schema to the repository. If the schema for the specified version already exists an error is raised. To ignore this error the option ``--overwrite`` can be used. - -Adapting the outxml_parser: ----------------------------- - -In contrast to the input file parser :py:func:`~masci_tools.io.parsers.fleur.inpxml_parser()`, which parses all information available, -the :py:func:`~masci_tools.io.parsers.fleur.outxml_parser()` has to be more flexible. The out file has much more information which might -not be always useful for users. Therefore the selection of what is parsed has to be much more specific. - -This selection is expressed in the context of tasks. In general this corresponds to things like: - - Total energy - - Charge density distances - - Magnetic moments - - and so on ... - -These are expressed in a definition in form of a dictionary. Below a simple example (Total energy) is shown, which parses the ```value``` and ```units``` attribute of the ```totalEnergy``` tag. The hardcoded known parsing tasks can be found in :py:mod:`~masci_tools.io.parsers.fleur.default_parse_tasks` - -.. code-block:: python - - total_energy_definition = { - 'energy_hartree': { - 'parse_type': 'singleValue', - 'path_spec': { - 'name': 'totalEnergy' - } - }, - } - -The definition of a task can consist of multiple keys (in this case only ```energy_hartree```), which by default correspond to the keys in the resulting output dictionary. Each key has to contain the ```parse_type``` and ```path_spec``` key. The ```parse_type``` defines the method used to extract the information. - -The following are possible: - :attrib: Will parse the value of the given attribute - :text: Will parse the text of the given tag - :numberNodes: Will return the number of nodes for the given tag - :exists: Will return, whether the given tag exists - :attrib_exists: Will return, whether the given attribute exists - :allAttribs: Will parse all known attributes at the given tag - into a dictionary - :parentAttribs: Will parse all known attributes at the given tag - into a dictionary, but for the parent of the tag - :singleValue: Special case of allAttribs to parse value and units - attribute for the given tag - :xmlGetter: Will execute a function in the module `masci_tools.util.xml.xml_getters` given in the `name` entry - -The ```path_spec``` key specifies how the key can be uniquely identified. - -It can contain the following specifications: - :name: Name of the wanted tag/attribute - :contains: A phrase, which has to occur in the path - :not_contains: A phrase, which has to not occur in the path - :exclude: list of str. Only valid for attributes (these are sorted into different categories - ```unique```, ```unique_path``` and ```other```). This attribute can exclude one or more - of these categories - -All except the ```name``` key are optional and should be constructed so that there is only one -possible choice. Otherwise an exception is raised. There are other keywords, which can be entered -here. These control how the parsed data is entered into the output dictionary. For a definition of these keywords, please refer to :py:mod:`~masci_tools.io.parsers.fleur.default_parse_tasks`. - -Each task can also contain a number of control keys, determining when to perform the tasks. -Each of these keys begins with an underscore. All of these are optional. -The following are valid: - - :_general: bool, if True (default False) the task is not performed for each iteration but once - on the root of the file - :_minimal: bool, if True the task is performed even when ```minimal_mode = True``` is given - :_modes: list of tuples specifying requirements on the ```fleur_modes``` for the task. - For example ```[('jspins', 2), ('soc', True)]``` will only perform the task for a - magnetic SOC calculation - :_conversions: list of str, giving the names of functions to call after this task. Functions - given here have to be decorated with the :py:func:`~masci_tools.io.parsers.fleur.conversion_function()` decorator - :_special: bool, if True (default False) this task is NEVER added automatically and has to be added - by hand - -Migrating the parsing tasks ----------------------------- - -These task definitions might have to be adapted for new fleur versions. Some changes might be possible to make in :py:mod:`~masci_tools.io.parsers.fleur.default_parse_tasks` directly without breaking backwards compatibility. If this is not possible there is a decorator :py:func:`~masci_tools.io.parsers.fleur.register_migration()` to define a function that is recognized by the :py:func:`~masci_tools.io.parsers.fleur.outxml_parser()` to convert between versions. A usage example is shown below. - -.. code-block:: python - - from masci_tools.io.parsers.fleur import register_migration - import copy - - @register_migration(base_version='0.33', target_version='0.34') - def migrate_033_to034(definition_dict): - """ - Fictitious migration from 0.33 to 0.34 - Moves the `number_of_atom_types` attribute from reading a simple - attribute to counting the number of atomGroups in the input section - And removes orbital_magnetic_moments task - """ - - #IMPORTANT: First copy the original dict - new_dict = copy.deepcopy(definition_dict) - - #If a task is incompatible remove it from the defintion_dict - new_dict.pop('orbital_magnetic_moments') - - new_dict['general_out_info'].pop('number_of_atom_types') - new_dict['general_inp_info']['number_of_atom_types'] = { - 'parse_type': 'numberNodes', - 'path_spec': { - 'name': 'atomGroup' - } - } - - return new_dict diff --git a/docs/source/devel_guide/index.md b/docs/source/devel_guide/index.md new file mode 100644 index 000000000..72f3bebcf --- /dev/null +++ b/docs/source/devel_guide/index.md @@ -0,0 +1,11 @@ +# Developers Guide + +This is the developers guide for masci-tools + +```{toctree} +:maxdepth: 3 + +fleur_parser +plotting +plot_data +``` diff --git a/docs/source/devel_guide/index.rst b/docs/source/devel_guide/index.rst deleted file mode 100644 index cf88e6413..000000000 --- a/docs/source/devel_guide/index.rst +++ /dev/null @@ -1,11 +0,0 @@ -Developers Guide -================ - -This is the developers guide for masci-tools - -.. toctree:: - :maxdepth: 3 - - fleur_parser - plotting - plot_data diff --git a/docs/source/devel_guide/plot_data.md b/docs/source/devel_guide/plot_data.md new file mode 100644 index 000000000..8be6f0555 --- /dev/null +++ b/docs/source/devel_guide/plot_data.md @@ -0,0 +1,129 @@ +(devguideplotdata)= + +```{eval-rst} +.. currentmodule:: masci_tools.vis.data +``` + +# Using the {py:class}`PlotData` class + +## Description + +The {py:class}`PlotData` class simplifies supporting data to plotting functions in +multiple ways, while keeping the plotting functions themselves simple and easy to +understand. + +The basic idea of {py:class}`PlotData` is to mimic the behaviour of the `data` +argument in [matplotlib] or the `source` argument in [bokeh]. Suppose we have our +data for a plot in a dictionary `d`, which has the keys `x`, `y1` and `y2`. If +we now want to plot both `y` keys against `x` we can do this in the following way. + +```python +from masci_tools.vis.data import PlotData + +plot_data = PlotData(d, x='x', y=['y1', 'y2']) + +for entry, source in plot_data.items(): + #entry has the keys needed to get the data from the source + #and source is the mapping to use + + print(entry.x, entry.y) #Yields x, y1 in the first loop and x, y2 in the second + + #Now we can plot the data + #for example plt.plot(entry.x, entry.y, data=source) +``` + +The keys are automatically expanded to be of the same length, if this is possible. +There are three iteration modes, with the same names as for dicts: + +:`keys`: Yields `namedtuple` with the keys for each plot +:`values`: Yields `namedtuple` with the values corresponding to the keys for each plot +:`items`: Yields the `keys` and their corresponding mapping for each plot + +All of these functions have an argument `first`, which will only return the first element +if it is given as `True`. + +:::{note} +The names `x` and `y` in the example above are completely arbitrary. +The names for the columns and the fields on the `namedtuple` are determined by the +keyword arguments given to {py:class}`PlotData` at initialization +::: + +:::{note} +At the moment the types of mappings accepted in the {py:class}`PlotData` class are +limited to {py:class}`dict`, `pd.DataFrame` and `ColumnDataSource` ([bokeh]) objects +::: + +## Initializing {py:class}`PlotData` without a mapping + +Users might want to provide data directly as arrays. If this should be allowed, there +is a function {py:func}`process_data_arguments()` to allow for this option. This +function can either take a `data` argument with a mapping and the same keyword +arguments as the {py:class}`PlotData`. + +```python +from masci_tools.vis.data import process_data_arguments + +plot_data = process_data_arguments(data=d, x='x', y=['y1','y2']) +``` + +Or you can provide the arrays directly without a `data` argument + +```python +from masci_tools.vis.data import process_data_arguments + +#x,y1,y2 are the actual arrays +plot_data = process_data_arguments(x=x, y=[y1,y2]) +``` + +If no `data` argument is given the keyword arguments are assumed to contain the data +and they will be processed according to three rules: + +1. If the data is a multidimensional array (list of lists, etc.) and it is not + forbidden by the given argument the first dimension of the array is iterated over + and interpreted as separate entries (if the data was previously split up into multiple + sets a length check is performed) +2. If the data is a one-dimensional array and of a different length than the number + of defined data sets it is added to all previously existing entries +3. If the data is a one-dimensional array and of the same length as the number of + defined data sets each entry is added to the corresponding data set + +:::{note} +List or array in this context refers to `list`, `np.array` and `pd.Series` +::: + +## Available routines on {py:class}`PlotData` + +There are a couple of routines for mutating/copyying or getting information about the data +in a {py:class}`PlotData` instance. These are not meant to be used heavily and should be +used for typical simple work done for plot data processing, i.e. scaling, shifting, +getting limits, ... + +:::{note} +The term data key in the following section refers to the keys of the keyword arguments +given to {py:class}`PlotData` at initialization or the fields on the namedtuples +returned by iterating over an instance +::: + +- {py:meth}`PlotData.get_keys()`: Get all the keys for a given data key in a list +- {py:meth}`PlotData.get_values()`: Get all the values for a given data key in a list +- {py:meth}`PlotData.min()`: Get the minimum value for a given data key. A mask can be + passed to further select the data. If `separate=True` is passed a list of minimum + values for each plot is returned +- {py:meth}`PlotData.max()`: Get the maximum value for a given data key. A mask can be + passed to further select the data. If `separate=True` is passed a list of maximum + values for each plot is returned +- {py:meth}`PlotData.apply()`: Apply a lambda function to transform the data of a given data key (in-place!!) +- {py:meth}`PlotData.get_function_result()`: Apply a function to a given data key and return the results (Does not change the data) +- {py:meth}`PlotData.sort_data()`: Sort the data by the given data keys +- {py:meth}`PlotData.group_data()`: Group the data by the given data keys +- {py:meth}`PlotData.shift_data()`: Shift the data of a given data key either globally or with different shifts for each plot +- {py:meth}`PlotData.copy_data()`: Copy data to a of one data key to a new data key +- {py:meth}`PlotData.distinct_datasets()`: Return how many different datasets exist for a given data key + +:::{warning} +The methods {py:meth}`PlotData.sort_data()` and {py:meth}`PlotData.group_data()` will +always convert the data sources to `pd.DataFrame` objects if they are not already. +::: + +[bokeh]: https://docs.bokeh.org/en/latest/index.html +[matplotlib]: https://matplotlib.org/stable/index.html diff --git a/docs/source/devel_guide/plot_data.rst b/docs/source/devel_guide/plot_data.rst deleted file mode 100644 index 8b03b0477..000000000 --- a/docs/source/devel_guide/plot_data.rst +++ /dev/null @@ -1,94 +0,0 @@ -.. _devguideplotdata: - -Using the :py:class:`~masci_tools.vis.data.PlotData` class -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -.. _matplotlib: https://matplotlib.org/stable/index.html -.. _bokeh: https://docs.bokeh.org/en/latest/index.html - -Description ------------- - -The :py:class:`~masci_tools.vis.data.PlotData` class simplifies supporting data to plotting functions in multiple ways, while keeping the plotting functions themselves simple and easy to understand. - -The basic idea of :py:class:`~masci_tools.vis.data.PlotData` is to mimic the behaviour of the ``data`` argument in `matplotlib`_ or the ``source`` argument in `bokeh`_. Suppose we have our data for a plot in a dictionary ``d``, which has the keys ``x``, ``y1`` and ``y2``. If we now want to plot both ``y`` keys against ``x`` we can do this in the following way. - -.. code-block:: - - from masci_tools.vis.data import PlotData - - plot_data = PlotData(d, x='x', y=['y1', 'y2']) - - for entry, source in plot_data.items(): - #entry has the keys needed to get the data from the source - #and source is the mapping to use - - print(entry.x, entry.y) #Yields x, y1 in the first loop and x, y2 in the second - - #Now we can plot the data - #for example plt.plot(entry.x, entry.y, data=source) - -The keys are automatically expanded to be of the same length, if this is possible. There are three iteration modes, with the same names as for dicts: - - - ``keys``: Yields ``namedtuple`` with the keys for each plot - - ``values``: Yields ``namedtuple`` with the values corresponding to the keys for each plot - - ``items``: Yields the ``keys`` and their corresponding mapping for each plot - -All of these functions have an argument ``first``, which will only return the first element if it is given as ``True``. - -.. note:: - The names ``x`` and ``y`` in the example above are completely arbitrary. The names for the columns and the fields on the ``namedtuple`` are determined by the keyword arguments given to :py:class:`~masci_tools.vis.data.PlotData` at initialization - -.. note:: - At the moment the types of mappings accepted in the :py:class:`~masci_tools.vis.data.PlotData` class are limited to ``dict``, ``pd.DataFrame`` and ``ColumnDataSource`` (`bokeh`_) objects - -Initializing :py:class:`~masci_tools.vis.data.PlotData` without a mapping ----------------------------------------------------------------------------------- - -Users might want to provide data directly as arrays. If this should be allowed, there is a function :py:func:`~masci_tools.vis.data.process_data_arguments()` to allow for this option. This function can either take a ``data`` argument with a mapping and the same keyword arguments as the :py:class:`~masci_tools.vis.data.PlotData`. - -.. code-block:: - - from masci_tools.vis.data import process_data_arguments - - plot_data = process_data_arguments(data=d, x='x', y=['y1','y2']) - -Or you can provide the arrays directly without a ``data`` argument - -.. code-block:: - - from masci_tools.vis.data import process_data_arguments - - #x,y1,y2 are the actual arrays - plot_data = process_data_arguments(x=x, y=[y1,y2]) - -If no ``data`` argument is given the keyword arguments are assumed to contain the data and they will be processed according to three rules: - 1. If the data is a multidimensional array (list of lists, etc.) and it is not forbidden by the given argument the first dimension of the array is iterated over and interpreted as separate entries (if the data was previously split up into multiple sets a length check is performed) - 2. If the data is a one-dimensional array and of a different length than the number of defined data sets it is added to all previously existing entries - 3. If the data is a one-dimensional array and of the same length as the number of defined data sets each entry is added to the corresponding data set - -.. note:: - List or array in this context refers to ``list``, ``np.array`` and ``pd.Series`` - -Available routines on :py:class:`~masci_tools.vis.data.PlotData` ----------------------------------------------------------------------- - -There are a couple of routines for mutating/copyying or getting information about the data in a :py:class:`~masci_tools.vis.data.PlotData` instance. These are not meant to be used heavily and should be used for typical simple work done for plot data processing, i.e. scaling, shifting, getting limits, ... - -.. note:: - The term data key in the following section refers to the keys of the keyword arguments given to :py:class:`~masci_tools.vis.data.PlotData` at initialization or the fields on the namedtuples returned by iterating over an instance - -- :py:meth:`~masci_tools.vis.data.PlotData.get_keys()`: Get all the keys for a given data key in a list -- :py:meth:`~masci_tools.vis.data.PlotData.get_values()`: Get all the values for a given data key in a list -- :py:meth:`~masci_tools.vis.data.PlotData.min()`: Get the minimum value for a given data key. A mask can be passed to further select the data. If ``separate=True`` is passed a list of minimum values for each plot is returned -- :py:meth:`~masci_tools.vis.data.PlotData.max()`: Get the maximum value for a given data key. A mask can be passed to further select the data. If ``separate=True`` is passed a list of maximum values for each plot is returned -- :py:meth:`~masci_tools.vis.data.PlotData.apply()`: Apply a lambda function to transform the data of a given data key (in-place!!) -- :py:meth:`~masci_tools.vis.data.PlotData.get_function_result()`: Apply a function to a given data key and return the results (Does not change the data) -- :py:meth:`~masci_tools.vis.data.PlotData.sort_data()`: Sort the data by the given data keys -- :py:meth:`~masci_tools.vis.data.PlotData.group_data()`: Group the data by the given data keys -- :py:meth:`~masci_tools.vis.data.PlotData.shift_data()`: Shift the data of a given data key either globally or with different shifts for each plot -- :py:meth:`~masci_tools.vis.data.PlotData.copy_data()`: Copy data to a of one data key to a new data key -- :py:meth:`~masci_tools.vis.data.PlotData.distinct_datasets()`: Return how many different datasets exist for a given data key - -.. warning:: - The methods :py:meth:`~masci_tools.vis.data.PlotData.sort_data()` and :py:meth:`~masci_tools.vis.data.PlotData.group_data()` will always convert the data sources to ``pd.DataFrame`` objects if they are not already. diff --git a/docs/source/devel_guide/plotting.md b/docs/source/devel_guide/plotting.md new file mode 100644 index 000000000..8576acbbf --- /dev/null +++ b/docs/source/devel_guide/plotting.md @@ -0,0 +1,526 @@ +--- +jupytext: + text_representation: + extension: .md + format_name: myst + format_version: 0.13 + jupytext_version: 1.11.4 +kernelspec: + display_name: Python 3 + language: python + name: python3 +--- + +(devguideplotting)= + +```{eval-rst} +.. currentmodule:: masci_tools.vis.parameters +``` + +# Using the {py:class}`Plotter` class + +## Description + +The {py:class}`Plotter` class aims to provide a framework, which can be used to +handle default values and collect common codeblocks needed for different plotting +frameworks. The {py:class}`Plotter` class is a base class that should be subclassed +for different Plotting backends. See {py:class}`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter` +or {py:class}`~masci_tools.vis.bokeh_plotter.BokehPlotter` for examples. +The subclass provides a dictionary of all the keys that should be handled by the +plotter class. The Plotter class provides a hierarchy of overwriting these parameters +(Higher numbers take precedence). + +1. Function defaults set with {py:meth}`Plotter.set_defaults()` with `default_type='function'` +2. Global defaults set with {py:meth}`Plotter.set_defaults()` +3. Parameters set with {py:meth}`Plotter.set_parameters()` + +The subclasses should then also provide the plotting backend specific useful code snippets. +For example showing colorbars, legends, and so on ... + +For a list of these functions you can look at the respective documentation +({py:class}`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter` or +{py:class}`~masci_tools.vis.bokeh_plotter.BokehPlotter`) + +## Writing a plotting function + +In the following we will go through a few examples of how to write a simple plotting +function using the {py:class}`Plotter` class. We will be focusing on the +{py:class}`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter`, but all of this is +very similar for other plotting backends. + +### Local instance + +Even though the {py:class}`Plotter` class is meant to be used globally or on the module +level, it can also be useful locally for simplifying simple plotting scripts. Here we have +a example of a function producing a single plot with the given data for the x and y +coordinates. + +```{code-cell} ipython3 +:tags: [hide-output] + +def plot_with_defaults(x,y,**kwargs): + from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter + + #First we instantiate the MatplotlibPlotter class + plot_params = MatplotlibPlotter() + + #Now we process the given arguments + plot_params.set_parameters(**kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x, y, **plot_kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +#Some examples +plot_with_defaults(x, y) +plot_with_defaults(x, y, limits={'x': (0,1)}) +plot_with_defaults(x, y, marker='s', markersize=20) +``` + +### Global/Module level instance + +The local instance already gives us reusable code snippets to avoid common pitfalls when +doing matplotlib/bokeh plots. But when instantiating the {py:class}`Plotter` class locally +we have no way of letting the user modify the global defaults. + +However, when handling global state we need to be careful to not leave the instance of +the {py:class}`Plotter` class in an inconsistent state. If an error is thrown inside the +plotting routine the parameters would stay set and may lead to very unexpected results. +For this reason every plotting function using a global or module level instance of these +plotters should be decorated with the {py:func}`ensure_plotter_consistency()` decorator. +This does two things: + +1. If an error occurs in the decorated function the parameters will be reset before the error is raised +2. It makes sure that nothing inside the plotting routine changed the user defined defaults + +Let us take the previous example and convert it to use a global instance + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +#The decorator needs to get the plotter object +#that is used inside the function +@ensure_plotter_consistency(plot_params) +def plot_with_defaults(x,y,**kwargs): + + #Now we process the given arguments + plot_params.set_parameters(**kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x, y, **plot_kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +#Some examples +plot_with_defaults(x, y) +plot_params.set_defaults(marker='s', markersize=20) +plot_with_defaults(x, y, limits={'x': (0,1)}) +plot_with_defaults(x, y) +``` + +The {py:meth}`Plotter.set_defaults()` method is exposed in the two main modules for +plotting {py:mod}`masci_tools.vis.plot_methods` {py:mod}`masci_tools.vis.bokeh_plots` as +the functions {py:func}`masci_tools.vis.plot_methods.set_mpl_plot_defaults()` and +{py:func}`masci_tools.vis.bokeh_plots.set_bokeh_plot_defaults()` specific to the plotter +instance that is used in these modules. + +### Function defaults + +Some functions may want to set function specific defaults, that make sense inside the +function, but may not be useful globally. The following example sets the default +`linewidth` for our function to `6`. + +:::{note} +Function defaults are also reset by the {py:func}`ensure_plotter_consistency()` +decorator, when the plotting function terminates successfully or in an error +::: + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +#The decorator needs to get the plotter object +#that is used inside the function +@ensure_plotter_consistency(plot_params) +def plot_with_defaults(x,y,**kwargs): + + #Set the function defaults + plot_params.set_defaults(default_type='function', linewidth=6) + + #Now we process the given arguments + plot_params.set_parameters(**kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x, y, **plot_kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +#Some examples +plot_with_defaults(x, y) +plot_params.set_defaults(marker='s', markersize=20) +plot_with_defaults(x, y, limits={'x': (0,1)}) +plot_with_defaults(x, y) +``` + +### Passing keyword arguments directly to plot calls + +The plotter classes have a restricted set of keys that they recognize as valid parameters. +This set is of course not complete, since there is a vast number of parameters you can set +for all plotting backends. In our previous examples unknown keys will immediately lead to +an error in the call to {py:meth}`Plotter.set_parameters()`. To enable this functionality +we can provide the `continue_on_error=True` as an argument to this method. + +Then the unknown keys are ignored and are returned in a dictionary. Additionally you can +explicitly bypass the plotter object if you provide arguments in a dictionary with the +name `extra_kwargs` it will be ignored, unpacked and returned along with the unknown +keys + +:::{warning} +Be careful with the this feature and especially the `extra_kwargs`, since there is +no check for name clashes with this argument. You might also run into situations, where +arguments of different names collide with arguments provided by the {py:class}`Plotter` +::: + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +#The decorator needs to get the plotter object +#that is used inside the function +@ensure_plotter_consistency(plot_params) +def plot_with_defaults(x,y,**kwargs): + + #Set the function defaults + plot_params.set_defaults(default_type='function', linewidth=6) + + #Now we process the given arguments (unknown ones are returned) + kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x, y, **plot_kwargs, **kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +#The key markerfacecolor is not known to the MatplotlibPlotter +plot_with_defaults(x, y, markerfacecolor='red', markersize=20) +``` + +### Multiple plotting calls + +The plotter classes also provide support for multiple plotting calls with different data +sets in a single plotting function. To enable this feature we need to set two properties +on the {py:class}`.Plotter`; `single_plot` to `False` and `num_plots` to the number +of plot calls made in this function. The plot specific parameters can then be specified +in two ways. Shown behind the two ways is the way to set the color of the second data set +to `red`. + +1. List of values (`None` for unspecified values) `[None,'red']` +2. Dict with integer indices for the specified values `{1: 'red'}` + +Unspecified values are replaced with the previously set defaults. + +:::{note} +The `num_plots` and `single_plot` properties are also reset by the +{py:func}`ensure_plotter_consistency()` +::: + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +#The decorator needs to get the plotter object +#that is used inside the function +@ensure_plotter_consistency(plot_params) +def plot_2lines_with_defaults(x,y,**kwargs): + + plot_params.single_plot = False + plot_params.num_plots = 2 + + #Set the function defaults + plot_params.set_defaults(default_type='function', linewidth=6) + + #Now we process the given arguments (unknown ones are returned) + kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + #For multiple plots this will be a list of dicts + #of length `num_plots` + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x[0], y[0], **plot_kwargs[0], **kwargs) + ax.plot(x[1], y[1], **plot_kwargs[1], **kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 +y2 = x**3 + +#The key markerfacecolor is not known to the MatplotlibPlotter +plot_2lines_with_defaults([x,x], [y,y2]) +plot_2lines_with_defaults([x,x], [y,y2], + color={1:'red'}, linestyle=['--',None]) +``` + +### Custom function specific parameters + +You might have situations, where you want to have some function specific parameters, +that should pull from the previously set defaults or even a custom default value. + +The {py:meth}`Plotter.add_parameter()` method is implemented exactly for this purpose. +It creates a new key to be handled by the plotter class and with the arguments +`default_from` or `default_value` we can specify what the defaults should be. +`default_value` sets a specific value, `default_from` specifies a key from the +plotter class from which to take the default value. + +The {py:meth}`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter.plot_kwargs()` method +then can take keyword arguments to replace the arguments to take with your custom +parameters + +:::{note} +These added parameters live on the function defaults and parameters level, meaning +they will be removed by the {py:func}`ensure_plotter_consistency()` decorator after +the function finishes +::: + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +#The decorator needs to get the plotter object +#that is used inside the function +@ensure_plotter_consistency(plot_params) +def plot_shifted_with_defaults(x,y,**kwargs): + + #Set the function defaults + plot_params.set_defaults(default_type='function', linewidth=6) + + plot_params.add_parameter('linestyle_shifted', + default_from='linestyle') + + #Now we process the given arguments (unknown ones are returned) + kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + ax.plot(x, y, **plot_kwargs, **kwargs) + + #This call replaces the parameter linestyle with our custom + #parameter linestyle_shifted + plot_kwargs = plot_params.plot_kwargs(linestyle='linestyle_shifted') + ax.plot(x, y+2, **plot_kwargs, **kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + plot_params.save_plot('figure') + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +plot_shifted_with_defaults(x, y) +plot_shifted_with_defaults(x, y, linestyle_shifted='--') +``` + +### Nested plotting functions + +More complex plotting routines might want to call other plotting routines to simplify their +structure. However, this has a side-effect when working with the {py:class}`Plotter` +class and the {py:func}`ensure_plotter_consistency()` decorator. Since the decorator +resets the parameters and function defaults after a plotting function has been called +you lose everything that you might have modified in the enclosing plotting function. + +If you do need access to these parameters after calling a nested plotting function +the {py:func}`NestedPlotParameters()` contextmanager is implemented. It defines a +local scope, in which a plotting function can change the parameters and function defaults. +After exiting the local scope the parameters and function defaults are always in the same +state as when the `with` block was entered (Even if an error is raised). The nested +plotting function will also start with the state that was set before. + +Usage is shown here: + +```{code-cell} ipython3 +:tags: [hide-output] + +from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter +from masci_tools.vis.parameters import ensure_plotter_consistency +from masci_tools.vis.parameters import NestedPlotParameters + + +#First we instantiate the MatplotlibPlotter class +plot_params = MatplotlibPlotter() + +@ensure_plotter_consistency(plot_params) +def nested_plot_function(x, y, **kwargs): + + plot_params.set_defaults(default_type='function', + linewidth=10, linestyle='--') + + #The contextmanager also needs a reference to the plotter object + #to manage + with NestedPlotParameters(plot_params): + ax = plot_with_defaults(x,y,**kwargs) + + #Will plot with the above set defaults + plot_kwargs = plot_params.plot_kwargs() + ax.plot(x, y+2, **plot_kwargs) + plot_params.save_plot('figure') + + return ax + +@ensure_plotter_consistency(plot_params) +def plot_with_defaults(x,y,**kwargs): + + #Set the function defaults + plot_params.set_defaults(default_type='function', linewidth=6) + + #Now we process the given arguments + plot_params.set_parameters(**kwargs) + + #Set up the axis, on which to plot the data + ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') + + #The plot_kwargs provides a way to get the keyword arguments for the + #actual plotting call to `plot` in this case. + plot_kwargs = plot_params.plot_kwargs() + + ax.plot(x, y, **plot_kwargs) + + #The MatplotlibPlotter has a lot of small helper functions + #In this case we just want to set the limits and scale of the + #axis if they were given + plot_params.set_scale(ax) + plot_params.set_limits(ax) + + return ax + +import numpy as np + +x = np.linspace(-1, 1, 10) +y = x**2 + +nested_plot_function(x, y) +nested_plot_function(x, y, linewidth=1) +``` diff --git a/docs/source/devel_guide/plotting.rst b/docs/source/devel_guide/plotting.rst deleted file mode 100644 index a2ae289f0..000000000 --- a/docs/source/devel_guide/plotting.rst +++ /dev/null @@ -1,433 +0,0 @@ -.. _devguideplotting: - -Using the :py:class:`~masci_tools.vis.parameters.Plotter` class -++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - -Description ------------- - -The :py:class:`~masci_tools.vis.parameters.Plotter` class aims to provide a framework, which can be used to handle default values and collect common codeblocks needed for different plotting frameworks. - -The :py:class:`~masci_tools.vis.parameters.Plotter` class is a base class that should be subclassed for different Plotting backends. See :py:class:`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter` or :py:class:`~masci_tools.vis.bokeh_plotter.BokehPlotter` for examples. The Subclass provides a dictionary of all the keys that should be handled by the plotter class. The Plotter class provides a hierarchy of overwriting these parameters (Higher numbers take precedence). - - 1. Function defaults set with :py:meth:`~masci_tools.vis.parameters.Plotter.set_defaults()` with ``default_type='function'`` - 2. Global defaults set with :py:meth:`~masci_tools.vis.parameters.Plotter.set_defaults()` - 3. Parameters set with :py:meth:`~masci_tools.vis.parameters.Plotter.set_parameters()` - -The subclasses should then also provide the plotting backend specific useful code snippets. For example showing colorbars, legends, and so on ... - -For a list of these functions you can look at the respective documentation (:py:class:`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter` or :py:class:`~masci_tools.vis.bokeh_plotter.BokehPlotter`) - -Writing a plotting function ----------------------------- - -In the following we will go through a few examples of how to write a simple plotting function using the :py:class:`~masci_tools.vis.parameters.Plotter` class. We will be focusing on the :py:class:`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter`, but all of this is very similar for other plotting backends. - -Local instance -^^^^^^^^^^^^^^^ - -Even though the :py:class:`~masci_tools.vis.parameters.Plotter` class is meant to be used globally or on the module level, it can also be useful locally for simplifying simple plotting scripts. Here we have a example of a function producing a single plot with the given data for the x and y coordinates. - -.. code-block:: python - - def plot_with_defaults(x,y,**kwargs): - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #Now we process the given arguments - plot_params.set_parameters(**kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x, y, **plot_kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - #Some examples - plot_with_defaults(x, y) - plot_with_defaults(x, y, limits={'x': (0,1)}) - plot_with_defaults(x, y, marker='s', markersize=20) - -Global/Module level instance -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -The local instance already gives us reusable code snippets to avoid common pitfalls when doing matplotlib/bokeh plots. But when instantiating the :py:class:`~masci_tools.vis.parameters.Plotter` class locally we have no way of letting the user modify the global defaults. - -However, when handling global state we need to be careful to not leave the instance of the :py:class:`~masci_tools.vis.parameters.Plotter` class in an inconsistent state. If an error is thrown inside the plotting routine the parameters would stay set and may lead to very unexpected results. For this reason every plotting function using a global or module level instance of these plotters should be decorated with the :py:func:`~masci_tools.vis.parameters.ensure_plotter_consistency()` decorator. This does two things: - - 1. If an error occurs in the decorated function the parameters will be reset before the error is raised - 2. It makes sure that nothing inside the plotting routine changed the user defined defaults - -Let us take the previous example and convert it to use a global instance - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #The decorator needs to get the plotter object - #that is used inside the function - @ensure_plotter_consistency(plot_params) - def plot_with_defaults(x,y,**kwargs): - - #Now we process the given arguments - plot_params.set_parameters(**kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x, y, **plot_kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - #Some examples - plot_with_defaults(x, y) - plot_params.set_defaults(marker='s', markersize=20) - plot_with_defaults(x, y, limits={'x': (0,1)}) - plot_with_defaults(x, y) - -The :py:meth:`masci_tools.vis.parameters.Plotter.set_defaults()` method is exposed in the two main modules for plotting :py:mod:`masci_tools.vis.plot_methods` :py:mod:`masci_tools.vis.bokeh_plots` as the functions :py:func:`masci_tools.vis.plot_methods.set_mpl_plot_defaults()` and :py:func:`masci_tools.vis.bokeh_plots.set_bokeh_plot_defaults()` specific to the plotter instance that is used in these modules. - -Function defaults -^^^^^^^^^^^^^^^^^^ - -Some functions may want to set function specific defaults, that make sense inside the function, but may not be useful globally. The following example sets the default ``linewidth`` for our function to ``6``. - -.. note:: - Function defaults are also reset by the :py:func:`~masci_tools.vis.parameters.ensure_plotter_consistency()` decorator, when the plotting function terminates successfully or in an error - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #The decorator needs to get the plotter object - #that is used inside the function - @ensure_plotter_consistency(plot_params) - def plot_with_defaults(x,y,**kwargs): - - #Set the function defaults - plot_params.set_defaults(default_type='function', linewidth=6) - - #Now we process the given arguments - plot_params.set_parameters(**kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x, y, **plot_kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - #Some examples - plot_with_defaults(x, y) - plot_params.set_defaults(marker='s', markersize=20) - plot_with_defaults(x, y, limits={'x': (0,1)}) - plot_with_defaults(x, y) - - -Passing keyword arguments directly to plot calls -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -The plotter classes have a restricted set of keys that they recognize as valid parameters. This set is of course not complete, since there is a vast number of parameters you can set for all plotting backends. In our previous examples unknown keys will immediately lead to an error in the call to :py:meth:`~masci_tools.vis.parameters.Plotter.set_parameters()`. To enable this functionality we can provide the ``continue_on_error=True`` as an argument to this method. - -Then the unknown keys are ignored and are returned in a dictionary. Additionally you can explicitly bypass the plotter object if you provide arguments in a dictionary with the name ``extra_kwargs`` it will be ignored, unpacked and returned along with the unknown keys - -.. warning:: - Be careful with the this feature and especially the ``extra_kwargs``, since there is no check for name clashes with this argument. You might also run into situations, where arguments of different names collide with arguments provided by the :py:class:`~masci_tools.vis.parameters.Plotter` - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #The decorator needs to get the plotter object - #that is used inside the function - @ensure_plotter_consistency(plot_params) - def plot_with_defaults(x,y,**kwargs): - - #Set the function defaults - plot_params.set_defaults(default_type='function', linewidth=6) - - #Now we process the given arguments (unknown ones are returned) - kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x, y, **plot_kwargs, **kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - #The key markerfacecolor is not known to the MatplotlibPlotter - plot_with_defaults(x, y, markerfacecolor='red', markersize=20) - -Multiple plotting calls -^^^^^^^^^^^^^^^^^^^^^^^^ - -The plotter classes also provide support for multiple plotting calls with different data sets in a single plotting function. To enable this feature we need to set two properties on the :py:class:`masci_tools.vis.parameters.Plotter`; ``single_plot`` to `False`` and ``num_plots`` to the number of plot calls made in this function. The plot specific parameters can then be specified in two ways. Shown behind the two ways is the way to set the color of the second data set to ``red``. - - 1. List of values (``None`` for unspecified values) ``[None,'red']`` - 2. Dict with integer indices for the specified values ``{1: 'red'}`` - -Unspecified values are replaced with the previously set defaults. - -.. note:: - The ``num_plots`` and ``single_plot`` properties are also reset by the :py:func:`~masci_tools.vis.parameters.ensure_plotter_consistency()` - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #The decorator needs to get the plotter object - #that is used inside the function - @ensure_plotter_consistency(plot_params) - def plot_2lines_with_defaults(x,y,**kwargs): - - plot_params.single_plot = False - plot_params.num_plots = 2 - - #Set the function defaults - plot_params.set_defaults(default_type='function', linewidth=6) - - #Now we process the given arguments (unknown ones are returned) - kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - #For multiple plots this will be a list of dicts - #of length `num_plots` - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x[0], y[0], **plot_kwargs[0], **kwargs) - ax.plot(x[1], y[1], **plot_kwargs[1], **kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - y2 = x**3 - - #The key markerfacecolor is not known to the MatplotlibPlotter - plot_2lines_with_defaults([x,x], [y,y2]) - plot_2lines_with_defaults([x,x], [y,y2], - color={1:'red'}, linestyle=['--',None]) - -Custom function specific parameters -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -You might have situations, where you want to have some function specific parameters, that should pull from the previously set defaults or even a custom default value. - -The :py:meth:`~masci_tools.vis.parameters.Plotter.add_parameter()` method is implemented exactly for this purpose. It creates a new key to be handled by the plotter class and with the arguments ``default_from`` or ``default_value`` we can specify what the defaults should be. ``default_value`` sets a specific value, ``default_from`` specifies a key from the plotter class from which to take the default value. - -The :py:meth:`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter.plot_kwargs()` method then can take keyword arguments to replace the arguments to take with your custom parameters - -.. note:: - These added parameters live on the function defaults and parameters level, meaning they will be removed by the :py:func:`~masci_tools.vis.parameters.ensure_plotter_consistency()` decorator after the function finishes - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - #The decorator needs to get the plotter object - #that is used inside the function - @ensure_plotter_consistency(plot_params) - def plot_shifted_with_defaults(x,y,**kwargs): - - #Set the function defaults - plot_params.set_defaults(default_type='function', linewidth=6) - - plot_params.add_parameter('linestyle_shifted', - default_from='linestyle') - - #Now we process the given arguments (unknown ones are returned) - kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - ax.plot(x, y, **plot_kwargs, **kwargs) - - #This call replaces the parameter linestyle with our custom - #parameter linestyle_shifted - plot_kwargs = plot_params.plot_kwargs(linestyle='linestyle_shifted') - ax.plot(x, y+2, **plot_kwargs, **kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - plot_shifted_with_defaults(x, y) - plot_shifted_with_defaults(x, y, linestyle_shifted='--') - - -Nested plotting functions -^^^^^^^^^^^^^^^^^^^^^^^^^^ - -More complex plotting routines might want to call other plotting routines to simplify their structure. However, this has a side-effect when working with the :py:class:`~masci_tools.vis.parameters.Plotter` class and the :py:func:`~masci_tools.vis.parameters.ensure_plotter_consistency()` decorator. Since the decorator resets the parameters and function defaults after a plotting function has been called you lose everything that you might have modified in the enclosing plotting function. - -If you do need access to these parameters after calling a nested plotting function the :py:func:`~masci_tools.vis.parameters.NestedPlotParameters()` contextmanager is implemented. It defines a local scope, in which a plotting function can change the parameters and function defaults. After exiting the local scope the parameters and function defaults are always in the same state as when the ``with`` block was entered (Even if an error is raised). The nested plotting function will also start with the state that was set before. - -Usage is shown here: - -.. code-block:: python - - from masci_tools.vis.matplotlib_plotter import MatplotlibPlotter - from masci_tools.vis import ensure_plotter_consistency - from masci_tools.vis import NestedPlotParameters - - - #First we instantiate the MatplotlibPlotter class - plot_params = MatplotlibPlotter() - - @ensure_plotter_consistency(plot_params) - def nested_plot_function(x, y, **kwargs): - - plot_params.set_defaults(default_type='function', - linewidth=10, linestyle='--') - - #The contextmanager also needs a reference to the plotter object - #to manage - with NestedPlotParameters(plot_params): - ax = plot_with_defaults(x,y,**kwargs) - - #Will plot with the above set defaults - plot_kwargs = plot_params.plot_kwargs() - ax.plot(x, y+2, **plot_kwargs) - - @ensure_plotter_consistency(plot_params) - def plot_with_defaults(x,y,**kwargs): - - #Set the function defaults - plot_params.set_defaults(default_type='function', linewidth=6) - - #Now we process the given arguments - plot_params.set_parameters(**kwargs) - - #Set up the axis, on which to plot the data - ax = plot_params.prepare_plot(xlabel='X', ylabel='Y', title='Single Scatterplot') - - #The plot_kwargs provides a way to get the keyword arguments for the - #actual plotting call to `plot` in this case. - plot_kwargs = plot_params.plot_kwargs() - - ax.plot(x, y, **plot_kwargs) - - #The MatplotlibPlotter has a lot of small helper functions - #In this case we just want to set the limits and scale of the - #axis if they were given - plot_params.set_scale(ax) - plot_params.set_limits(ax) - - return ax - - import numpy as np - - x = np.linspace(-1, 1, 10) - y = x**2 - - nested_plot_function(x, y) - nested_plot_function(x, y, linewidth=1) diff --git a/docs/source/images/bandstructure_simple_non_spinpol.png b/docs/source/images/bandstructure_simple_non_spinpol.png deleted file mode 100644 index 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7d1512992..000000000 Binary files a/docs/source/images/scatterplot_scale.png and /dev/null differ diff --git a/docs/source/images/scatterplot_standard.png b/docs/source/images/scatterplot_standard.png deleted file mode 100644 index 882f604a8..000000000 Binary files a/docs/source/images/scatterplot_standard.png and /dev/null differ diff --git a/docs/source/index.md b/docs/source/index.md new file mode 100644 index 000000000..9d70a0901 --- /dev/null +++ b/docs/source/index.md @@ -0,0 +1,84 @@ +# Welcome to the [Masci-tools]'s documentation! + +This package was developed in the process of developing the [AiiDA-FLEUR] and [AiiDA_KKR] plugins to [AiiDA]. +It contains helper functions that can help with common pre- and postprocessing steps of the [FLEUR] and [KKR] codes +developed at the Forschungszentrum Jülich (see also the [juDFT] website for more information). + +If you use this package please cite: ... + +## Requirements to use this code: + +- `lxml` +- `h5py` +- `numpy` +- `matplotlib` +- `bokeh` (optional) +- `seaborn` +- `ase` +- `mendeleev` +- `click` +- `click-completion` +- `PyYAML` +- `tabulate` +- `deepdiff` +- `humanfriendly` +- `more_itertools` + +## Installation Instructions: + +Install from pypi the latest release + +```bash +pip install masci-tools +``` + +or from the masci-tools source folder any branch + +```bash +pip install . +# or which is very useful to keep track of the changes (developers) +pip install -e . +``` + +## Acknowledgments: + +We acknowledge partial support from the EU Centre of Excellence “MaX – Materials Design at the Exascale” (). (Horizon 2020 EINFRA-5, Grant No. 676598) +We thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspiring. + +# User's Guide + +```{toctree} +:maxdepth: 4 + +user_guide/index +``` + +# Developer's Guide + +```{toctree} +:maxdepth: 4 + +devel_guide/index +``` + +# Reference + +```{toctree} +:maxdepth: 2 + +reference/index +``` + +# Indices and tables + +- {ref}`genindex` +- {ref}`modindex` +- {ref}`search` + +[aiida]: https://aiida.net +[aiida-fleur]: https://github.com/JuDFTteam/aiida-fleur +[aiida_kkr]: https://github.com/JuDFTteam/aiida-kkr +[fleur]: http://www.flapw.de +[judft]: http://judft.de +[kkr]: https://jukkr.fz-juelich.de +[masci-tools]: https://github.com/JuDFTteam/masci-tools diff --git a/docs/source/index.rst b/docs/source/index.rst deleted file mode 100644 index 395d65d19..000000000 --- a/docs/source/index.rst +++ /dev/null @@ -1,94 +0,0 @@ -.. fleur_fleur documentation master file, created by - sphinx-quickstart on Wed Aug 10 10:20:55 2016. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - -Welcome to the `Masci-tools`_'s documentation! -############################################## - - -.. _FLEUR: http://www.flapw.de -.. _AiiDA-FLEUR: https://github.com/JuDFTteam/aiida-fleur -.. _Masci-tools: https://github.com/JuDFTteam/masci-tools -.. _AiiDA_KKR: https://github.com/JuDFTteam/aiida-kkr -.. _AIIDA: https://aiida.net -.. _KKR: https://jukkr.fz-juelich.de -.. _juDFT: http://judft.de - -This package was developed in the process of developing the `AiiDA-FLEUR`_ and `AiiDA_KKR`_ plugins to `AiiDA`_. -It contains helper functions that can help with common pre- and postprocessing steps of the `FLEUR`_ and `KKR`_ codes developed at the Forschungszentrum Jülich (see also the `juDFT`_ website for more information). - -If you use this package please cite: ... - - -Requirements to use this code: ------------------------------- - -* lxml -* h5py -* ase -* pymatgen -* numpy -* scipy -* more_itertools - -Installation Instructions: --------------------------- - -Install from pypi the latest release:: - - $ pip install masci-tools - - -or from the masci-tools source folder any branch:: - - $ pip install . - # or which is very useful to keep track of the changes (developers) - $ pip install -e . - -Acknowledgments: ----------------- - -We acknowledge partial support from the EU Centre of Excellence “MaX – Materials Design at the Exascale” (http://www.max-centre.eu). (Horizon 2020 EINFRA-5, Grant No. 676598) -We thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspiring. - -User's Guide -############ - -.. toctree:: - :maxdepth: 4 - - user_guide/index - - -Developer's Guide -################# - -.. toctree:: - :maxdepth: 4 - - devel_guide/index - -Module reference (API) -###################### - -.. toctree:: - :maxdepth: 4 - - module_guide/mg_index - -Reference -########## - -.. toctree:: - :maxdepth: 2 - - reference/index - - -Indices and tables -################## - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` diff --git a/docs/source/module_guide/mg_index.rst b/docs/source/module_guide/mg_index.rst deleted file mode 100644 index d6837ad9c..000000000 --- a/docs/source/module_guide/mg_index.rst +++ /dev/null @@ -1,8 +0,0 @@ -Source code Documentation (API reference) -========================================= - -.. toctree:: - :maxdepth: 3 - - code - tools diff --git a/docs/source/reference/index.md b/docs/source/reference/index.md new file mode 100644 index 000000000..acb9b2517 --- /dev/null +++ b/docs/source/reference/index.md @@ -0,0 +1,8 @@ +# Reference + +```{toctree} +:maxdepth: 2 + +_changelog +module_guide/index +``` diff --git a/docs/source/reference/index.rst b/docs/source/reference/index.rst deleted file mode 100644 index 22d1b42b7..000000000 --- a/docs/source/reference/index.rst +++ /dev/null @@ -1,7 +0,0 @@ -Reference -========== - -.. toctree:: - :maxdepth: 2 - - _changelog.md diff --git a/docs/source/module_guide/code.rst b/docs/source/reference/module_guide/code.md similarity index 63% rename from docs/source/module_guide/code.rst rename to docs/source/reference/module_guide/code.md index f1e83e73b..b63415cb2 100644 --- a/docs/source/module_guide/code.rst +++ b/docs/source/reference/module_guide/code.md @@ -1,155 +1,207 @@ +# Visualisation and Plotting -Visualisation and Plotting -++++++++++++++++++++++++++ - -Fleur specific Plotting ------------------------- +## Fleur specific Plotting +```{eval-rst} .. automodule:: masci_tools.vis.fleur :members: +``` + +## KKR specific Plotting -KKR specific Plotting ----------------------- +```{eval-rst} .. automodule:: masci_tools.vis.kkr_plot_FS_qdos :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.kkr_plot_bandstruc_qdos :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.kkr_plot_dos :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.kkr_plot_shapefun :members: +``` -General Plotting ------------------ +## General Plotting +```{eval-rst} .. automodule:: masci_tools.vis.parameters :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.data :members: +``` +```{eval-rst} +.. automodule:: masci_tools.vis.helpers + :members: +``` + +```{eval-rst} .. automodule:: masci_tools.vis.common :members: +``` -Matplotlib -^^^^^^^^^^^ +### Matplotlib +```{eval-rst} .. automodule:: masci_tools.vis.matplotlib_plotter :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.plot_methods :members: +``` -Bokeh -^^^^^^^^^^^ +### Bokeh +```{eval-rst} .. automodule:: masci_tools.vis.bokeh_plotter :members: +``` +```{eval-rst} .. automodule:: masci_tools.vis.bokeh_plots :members: +``` -Calculation tools -+++++++++++++++++++++++++++ +# Calculation tools +```{eval-rst} .. automodule:: masci_tools.tools.cf_calculation :members: +``` +```{eval-rst} .. automodule:: masci_tools.tools.greensfunction :members: +``` +```{eval-rst} .. automodule:: masci_tools.tools.greensf_calculations :members: +``` -IO helper functions and file parsers -+++++++++++++++++++++++++++++++++++++ +# IO helper functions and file parsers -KKR related IO ----------------- +## KKR related IO +```{eval-rst} .. automodule:: masci_tools.io.kkr_params :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.kkr_read_shapefun_info :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.kkrparser_functions :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.voroparser_functions :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.kkrimp_parser_functions :members: +``` -Fleur related IO ------------------- +## Fleur related IO -Input/Output Parser -^^^^^^^^^^^^^^^^^^^ +### Input/Output Parser +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur :members: +``` -Inputgenerator related IO -^^^^^^^^^^^^^^^^^^^^^^^^^ +### Inputgenerator related IO +```{eval-rst} .. automodule:: masci_tools.io.fleur_inpgen :members: +``` -Functions for modifying the input file -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +### Functions for modifying the input file +```{eval-rst} .. automodule:: masci_tools.io.fleurxmlmodifier :members: +``` -Functions/Classes for loading/validating fleur XML files -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +### Functions/Classes for loading/validating fleur XML files +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur_schema.schema_dict :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.fleur_xml :members: :private-members: _EvalContext +``` -Helper functions for the ``n_mmp_mat`` file -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +### Helper functions for the `n_mmp_mat` file +```{eval-rst} .. automodule:: masci_tools.io.io_nmmpmat :members: +``` -General HDF5 parser -------------------------- +## General HDF5 parser +```{eval-rst} .. automodule:: masci_tools.io.parsers.hdf5.reader :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.hdf5.recipes :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.hdf5.transforms :members: +``` -Definition of default parsing tasks for fleur out.xml ------------------------------------------------------ +## Definition of default parsing tasks for fleur out.xml +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur.default_parse_tasks :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur.task_migrations :members: +``` + +# Commandline interface (CLI) -Commandline interface (CLI) -+++++++++++++++++++++++++++ -.. _masci_tools_cmdline: +(masci-tools-cmdline)= +```{eval-rst} .. click:: masci_tools.cmdline.commands.root:cli :prog: masci_tools :show-nested: +``` diff --git a/docs/source/reference/module_guide/index.md b/docs/source/reference/module_guide/index.md new file mode 100644 index 000000000..019a03db9 --- /dev/null +++ b/docs/source/reference/module_guide/index.md @@ -0,0 +1,8 @@ +# Source code documentation + +```{toctree} +:maxdepth: 3 + +code +tools +``` diff --git a/docs/source/module_guide/tools.rst b/docs/source/reference/module_guide/tools.md similarity index 67% rename from docs/source/module_guide/tools.rst rename to docs/source/reference/module_guide/tools.md index 021f5f127..df304e18a 100644 --- a/docs/source/module_guide/tools.rst +++ b/docs/source/reference/module_guide/tools.md @@ -1,94 +1,130 @@ +# Utility Functions/Classes -Utility Functions/Classes -++++++++++++++++++++++++++ - -Custom Datatypes ------------------ +## Custom Datatypes +```{eval-rst} .. automodule:: masci_tools.util.lockable_containers :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.case_insensitive_dict :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.typing :members: +``` + +## Common XML utility -Common XML utility ------------------- +```{eval-rst} +.. automodule:: masci_tools.util.xml + :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.common_functions :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.converters :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.xpathbuilder :members: +``` -XML Setter functions ---------------------- +## XML Setter functions +```{eval-rst} .. automodule:: masci_tools.util.xml.xml_setters_names :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.xml_setters_nmmpmat :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.xml_setters_xpaths :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.xml.xml_setters_basic :members: +``` -XML Getter functions ---------------------- +## XML Getter functions +```{eval-rst} .. automodule:: masci_tools.util.xml.xml_getters :members: +``` -Basic IO helper functions ---------------------------- +## Basic IO helper functions +```{eval-rst} .. automodule:: masci_tools.io.common_functions :members: :private-members: _TVectorType +``` +```{eval-rst} .. automodule:: masci_tools.io.hdf5_util :members: +``` -Logging Utility ----------------- +## Logging Utility +```{eval-rst} .. automodule:: masci_tools.util.logging_util :members: +``` -Fleur parser utility ----------------------- +## Fleur parser utility +```{eval-rst} .. automodule:: masci_tools.util.schema_dict_util :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.fleur_calculate_expression :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur.outxml_conversions :members: +``` +```{eval-rst} .. automodule:: masci_tools.util.econfig :members: +``` -Basic Fleur Schema parser functions -++++++++++++++++++++++++++++++++++++ +# Basic Fleur Schema parser functions +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur_schema :members: +``` +```{eval-rst} .. automodule:: masci_tools.io.parsers.fleur_schema.fleur_schema_parser_functions :members: +``` -Defined constants -++++++++++++++++++++ +# Defined constants +```{eval-rst} .. automodule:: masci_tools.util.constants +``` diff --git a/docs/source/user_guide/files/banddos_bands.hdf b/docs/source/user_guide/files/banddos_bands.hdf new file mode 100644 index 000000000..b3c0203b8 Binary files /dev/null and b/docs/source/user_guide/files/banddos_bands.hdf differ diff --git a/docs/source/user_guide/files/banddos_dos.hdf b/docs/source/user_guide/files/banddos_dos.hdf new file mode 100644 index 000000000..77d330b2d Binary files /dev/null and b/docs/source/user_guide/files/banddos_dos.hdf differ diff --git a/docs/source/user_guide/files/banddos_spinpol_bands.hdf b/docs/source/user_guide/files/banddos_spinpol_bands.hdf new file mode 100644 index 000000000..5ed6356dc Binary files /dev/null and b/docs/source/user_guide/files/banddos_spinpol_bands.hdf differ diff --git a/docs/source/user_guide/files/banddos_spinpol_dos.hdf b/docs/source/user_guide/files/banddos_spinpol_dos.hdf new file mode 100644 index 000000000..49d8f3178 Binary files /dev/null and b/docs/source/user_guide/files/banddos_spinpol_dos.hdf differ diff --git a/docs/source/user_guide/fleur_parser.md b/docs/source/user_guide/fleur_parser.md new file mode 100644 index 000000000..ac2fb0c12 --- /dev/null +++ b/docs/source/user_guide/fleur_parser.md @@ -0,0 +1,190 @@ +# Using the Fleur input/output parsers + +```{contents} +``` + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.fleur +``` + +## Parser for the Fleur inp.xml file + +The fleur `inp.xml` contains all the information about the setup of a fleur calculation. +To use this information in external scripts or aiida-fleur, the information needs to be +parsed from the `.xml` format somehow. + +For this purpose the {py:func}`inpxml_parser()` is implemented. The usage is shown below. +The input file is parsed recursively and all information is put into the dictionary. + +```python +from masci_tools.io.parsers.fleur import inpxml_parser + +input_dict = inpxml_parser('/path/to/random/inp.xml') + +#The call below will output warnings about failed conversions in the warnings dictionary +warnings = {'parser_warnings': []} +input_dict = inpxml_parser('/path/to/random/inp.xml', parser_info_out=warnings) +``` + +The conversion of each attribute or text is done according to the FleurInputSchema for the +same version, which is stored in this repository for versions from `0.27` to `0.35`. +The following table shows the version compatibility of the input parser. + +|File Version|Compatible | +|--|--| +| `0.27` - `0.35` |Yes | +| `0.36` |Fallback to 0.35 | + + +## Parser for the Fleur out.xml file + +For the `out.xml` file a similar parser is implemented. However, since the output file +contains a lot more information, which is not always useful the {py:func}`outxml_parser()` +is defined a lot more selectively. But the usage is almost completely identical to the input file. + +```python +from masci_tools.io.parsers.fleur import outxml_parser + +#The default is that only the last stable iteration is parsed +output_dict = outxml_parser('/path/to/random/out.xml') + +#Here all iterations are parsed +output_dict = outxml_parser('/path/to/random/out.xml', iteration_to_parse='all') + +#Or the 5. +output_dict = outxml_parser('/path/to/random/out.xml', iteration_to_parse=5) + +#The call below will output warnings about failed conversions in the warnings dictionary +warnings = {'parser_warnings': []} +output_dict = outxml_parser('/path/to/random/out.xml', parser_info_out=warnings) +``` + +For each iteration the parser decides based on the type of fleur calculation, +what things should be parsed. For a more detailed explanation refer to the +{ref}`devguidefleurxml`. + +The following table shows the version compatibility of the output parser. +For versions before `0.34` the file version corresponds to the input version, +since the output version is `0.27` for all versions before this point. + +|File Version|Compatible | +|--|--| +| `0.27` - `0.29` |0.29 version is assumed (no XML validation) | +| `0.30` - `0.31` |Yes (no XML validation) | +| `0.32` | No (Does not exist for any release version of fleur) | +| `0.33` |Yes (no XML validation) | +| `0.34` - `0.35` |`Yes | +| `0.36` - |Fallback to 0.35 | + + +````{admonition} Using File handles +Both the {py:func}`inpxml_parser()` and {py:func}`outxml_parser()` +can also be used with file handles like shown below. + +```python + from masci_tools.io.parsers.fleur import inpxml_parser + + with open('/path/to/random/inp.xml', 'rb') as file: + input_dict = inpxml_parser(file) +``` + +Notice that the file has to be opened in binary mode. +```` + +## XML getter functions + +There are a number of functions for extracting specific parts of the XML files +in the {py:mod}`~masci_tools.util.xml.xml_getters` module. The following are available: + +```{eval-rst} +.. currentmodule:: masci_tools.util.xml.xml_getters +``` + +- {py:func}`get_fleur_modes()`: Get information about the mode of the fleur calculation +- {py:func}`get_nkpts()`: Get the (for older versions approximate if not `kPointList` is + used) number of kpoints to be used in the calculation +- {py:func}`get_cell()`: Get the Bravais matrix of the system +- {py:func}`get_parameter_data()`: Get the information about the calculation parameters + needed to reproduce a calculation starting from the inpgen +- {py:func}`get_structure_data()`: Get the structure from the xml file + (atom positions + unit cell) +- {py:func}`get_kpoints_data()`: Get the defined kpoint sets (single/multiple) + from the xml file (kpoints + weights + unit cell) +- {py:func}`get_relaxation_information()`: Get the relaxation history and current displacements +- {py:func}`get_symmetry_information()`: Get the symmetry operations used in the calculation + +All of these are used in the same way + +```python +from masci_tools.io.fleur_xml import load_inpxml +from masci_tools.util.xml.xml_getters import get_fleur_modes + +xmltree, schema_dict = load_inpxml('/path/to/inp.xml') + +fleur_modes = get_fleur_modes(xmltree, schema_dict) +print(fleur_modes) +``` + +## Using the {py:mod}`~masci_tools.util.schema_dict_util` functions + +If only a small amount of information is required from the input or output files +of fleur the full parsers might be overkill. But there are a number of utility +functions allowing easy access to information from the `.xml` files without knowing +the exact XPath expressions for each version of the input/output. A code example extracting +information from a input file is given below. + +```python +from masci_tools.io.fleur_xml import load_inpxml +from masci_tools.util.schema_dict_util import evaluate_attribute, eval_simple_xpath + +#First we create a xml-tree from the input file and load the desired input schema dictionary +xmltree, schema_dict = load_inpxml('/path/to/inp.xml') +root = xmltree.getroot() + +#Here an example of extracting some attributes. The interface to all functions in +#schema_dict_util is the same + +#Number of spins +spins = evaluate_attribute(root, schema_dict, 'jspins') + +#Planewave cutoff (notice the names are case-insensitive, 'KMAX' would work as well) +kmax = evaluate_attribute(root, schema_dict, 'kmax') + +#Some attributes need to be specified further for a distinct path +#`radius` exists both for atom species and atom groups so we give a phrase to distinguish them +mt_radii = evaluate_attribute(root, schema_dict, 'radius', contains='species') + +#But we can also make implicit constraints +# 1. Get some element in the xml tree, where the path is more specified. In the example lets +# get the element containing all species +# 2. If we evaluate the `radius` attribute now on the species elements, we do not need +# the contains parameter, since from the point of the species element there is only one possibility +# for the `radius` attribute + +species = eval_simple_xpath(root, schema_dict, 'atomSpecies') +mt_radii = evaluate_attribute(species, schema_dict, 'radius') +``` + +To manage the context of these functions the {py:func}`~masci_tools.io.fleur_xml.FleurXMLContext()` +is available to write the same code as above more concisely. + +```python +from masci_tools.io.fleur_xml import load_inpxml, FleurXMLContext +xmltree, schema_dict = load_inpxml('/path/to/inp.xml') + +with FleurXMLContext(xmltree, schema_dict) as root: + spins = root.attribute('jspins') + noco = root.attribute('l_noco', default=False) + + #Not nesting the context we need to specify which elements are meant + mt_radii = root.attribute('radius', contains='species') + + #Nesting using find (the first element is return) + with root.find('atomspecies') as all_species: + mt_radii = all_species.attribute('radius') + + #Nesting using iter (each iteration returns a new context for the next element) + mt_radii = [] + for species in root.iter('species'): + mt_radii.append(species.attribute('radius')) +``` diff --git a/docs/source/user_guide/fleur_parser.rst b/docs/source/user_guide/fleur_parser.rst deleted file mode 100644 index 24e100e5e..000000000 --- a/docs/source/user_guide/fleur_parser.rst +++ /dev/null @@ -1,176 +0,0 @@ -Using the Fleur input/output parsers -+++++++++++++++++++++++++++++++++++++ - -.. role:: raw-html(raw) - :format: html - -.. contents:: - -Parser for the Fleur inp.xml file ----------------------------------- - -The fleur ```inp.xml``` contains all the information about the setup of a fleur calculation. To use this information in external scripts or aiida-fleur, the information needs to be parsed from the ```.xml``` format somehow. - -For this purpose the :py:func:`~masci_tools.io.parsers.fleur.inpxml_parser()` is implemented. The usage is shown below. The input file is parsed recursively and all information is put into the dictionary. - -.. code-block:: python - - from masci_tools.io.parsers.fleur import inpxml_parser - - input_dict = inpxml_parser('/path/to/random/inp.xml') - - #The call below will output warnings about failed conversions in the warnings dictionary - warnings = {'parser_warnings': []} - input_dict = inpxml_parser('/path/to/random/inp.xml', parser_info_out=warnings) - -The conversion of each attribute or text is done according to the FleurInputSchema for the same version, which is stored in this repository for versions from ```0.27``` to ```0.34```. The following table shows the version compatibility of the input parser. - -+------------------+------------------------------------------------------------------------------+ -| File version | Compatible? | -+------------------+------------------------------------------------------------------------------+ -| `0.27` - `0.35` | :raw-html:` Yes ` | -+------------------+------------------------------------------------------------------------------+ -| `0.36` - | :raw-html:` Fallback to 0.35 ` | -+------------------+------------------------------------------------------------------------------+ - - -Parser for the Fleur out.xml file ----------------------------------- - -For the ```out.xml``` file a similar parser is implemented. However, since the output file contains a lot more information, which is not always useful the :py:func:`~masci_tools.io.parsers.fleur.outxml_parser()` is defined a lot more selectively. But the usage is almost completely identical to the input file. - -.. code-block:: python - - from masci_tools.io.parsers.fleur import outxml_parser - - #The default is that only the last stable iteration is parsed - output_dict = outxml_parser('/path/to/random/out.xml') - - #Here all iterations are parsed - output_dict = outxml_parser('/path/to/random/out.xml', iteration_to_parse='all') - - #Or the 5. - output_dict = outxml_parser('/path/to/random/out.xml', iteration_to_parse=5) - - #The call below will output warnings about failed conversions in the warnings dictionary - warnings = {'parser_warnings': []} - output_dict = outxml_parser('/path/to/random/out.xml', parser_info_out=warnings) - -For each iteration the parser decides based on the type of fleur calculation, what things should be parsed. For a more detailed explanation refer to the :doc:`../../devel_guide/index`. - -The following table shows the version compatibility of the output parser. For versions before `0.34` the file version corresponds to the input version, since the output version is `0.27` for all versions before this point. - -+------------------+-----------------------------------------------------------------------------------------------------+ -| File version | Compatible? | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.27` - `0.29` | :raw-html:` 0.29 version is assumed (no XML validation) ` | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.30` - `0.31` | :raw-html:` Yes (no XML validation) ` | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.32` | :raw-html:` No (Does not exist for any release version of fleur) ` | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.33` | :raw-html:` Yes (no XML validation) ` | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.34` - `0.35` | :raw-html:` Yes ` | -+------------------+-----------------------------------------------------------------------------------------------------+ -| `0.36` - | :raw-html:` Fallback to 0.35 ` | -+------------------+-----------------------------------------------------------------------------------------------------+ - -.. note:: Using File handles - - Both the :py:func:`~masci_tools.io.parsers.fleur.inpxml_parser()` and :py:func:`~masci_tools.io.parsers.fleur.outxml_parser()` - can also be used with file handles like shown below. - - .. code-block::python - - from masci_tools.io.parsers.fleur import inpxml_parser - - with open('/path/to/random/inp.xml', 'rb') as file: - input_dict = inpxml_parser(file) - - Notice that the file has to be opened in binary mode. - -XML getter functions ---------------------- - -There are a number of functions for extracting specific parts of the XML files in the :py:mod:`~masci_tools.util.xml.xml_getters` module. The following are available: - - * :py:func:`~masci_tools.util.xml.xml_getters.get_fleur_modes()`: Get information about the mode of the fleur calculation - * :py:func:`~masci_tools.util.xml.xml_getters.get_nkpts()`: Get the (for older versions approximate if not `kPointList` is used) number of kpoints to be used in the calculation - * :py:func:`~masci_tools.util.xml.xml_getters.get_cell()`: Get the Bravais matrix of the system - * :py:func:`~masci_tools.util.xml.xml_getters.get_parameter_data()`: Get the information about the calculation parameters needed to reproduce a calculation starting from the inpgen - * :py:func:`~masci_tools.util.xml.xml_getters.get_structure_data()`: Get the structure from the xml file (atom positions + unit cell) - * :py:func:`~masci_tools.util.xml.xml_getters.get_kpoints_data()`: Get the defined kpoint sets (single/multiple) from the xml file (kpoints + weights + unit cell) - * :py:func:`~masci_tools.util.xml.xml_getters.get_relaxation_information()`: Get the relaxation history and current displacements - * :py:func:`~masci_tools.util.xml.xml_getters.get_symmetry_information()`: Get the symmetry operations used in the calculation - -All of these are used in the same way:: - - from masci_tools.io.fleur_xml import load_inpxml - from masci_tools.util.xml.xml_getters import get_fleur_modes - - xmltree, schema_dict = load_inpxml('/path/to/inp.xml') - - fleur_modes = get_fleur_modes(xmltree, schema_dict) - print(fleur_modes) - -Using the :py:mod:`~masci_tools.util.schema_dict_util` functions ------------------------------------------------------------------ - -If only a small amount of information is required from the input or output files of fleur the full parsers might be overkill. But there are a number of utility functions allowing easy access to information from the ```.xml``` files without knowing the exact xpath expressions for each version of the input/output. A code example extracting information from a input file is given below. - -.. code-block:: python - - from masci_tools.io.fleur_xml import load_inpxml - from masci_tools.util.schema_dict_util import evaluate_attribute, eval_simple_xpath - - #First we create a xml-tree from the input file and load the desired input schema dictionary - xmltree, schema_dict = load_inpxml('/path/to/inp.xml') - root = xmltree.getroot() - - #Here an example of extracting some attributes. The interface to all functions in - #schema_dict_util is the same - - #Number of spins - spins = evaluate_attribute(root, schema_dict, 'jspins') - - #Planewave cutoff (notice the names are case-insensitive, 'KMAX' would work as well) - kmax = evaluate_attribute(root, schema_dict, 'kmax') - - #Some attributes need to be specified further for a distinct path - #`radius` exists both for atom species and atom groups so we give a phrase to distinguish them - mt_radii = evaluate_attribute(root, schema_dict, 'radius', contains='species') - - #But we can also make implicit constraints - # 1. Get some element in the xml tree, where the path is more specified. In the example lets - # get the element containing all species - # 2. If we evaluate the `radius` attribute now on the species elements, we do not need - # the contains parameter, since from the point of the species element there is only one possibility - # for the `radius` attribute - - species = eval_simple_xpath(root, schema_dict, 'atomSpecies') - mt_radii = evaluate_attribute(species, schema_dict, 'radius') - -To manage the context of these functions the :py:func:`~masci_tools.io.fleur_xml.FleurXMLContext()` -is available to write the same code as above more concisely. - -.. code-block:: python - - from masci_tools.io.fleur_xml import load_inpxml, FleurXMLContext - xmltree, schema_dict = load_inpxml('/path/to/inp.xml') - - with FleurXMLContext(xmltree, schema_dict) as root: - spins = root.attribute('jspins') - noco = root.attribute('l_noco', default=False) - - #Not nesting the context we need to specify which elements are meant - mt_radii = root.attribute('radius', contains='species') - - #Nesting using find (the first element is return) - with root.find('atomspecies') as all_species: - mt_radii = all_species.attribute('radius') - - #Nesting using iter (each iteration returns a new context for the next element) - mt_radii = [] - for species in root.iter('species'): - mt_radii.append(species.attribute('radius')) diff --git a/docs/source/user_guide/fleur_plots.md b/docs/source/user_guide/fleur_plots.md new file mode 100644 index 000000000..42083aad1 --- /dev/null +++ b/docs/source/user_guide/fleur_plots.md @@ -0,0 +1,621 @@ +--- +jupytext: + text_representation: + extension: .md + format_name: myst + format_version: 0.13 + jupytext_version: 1.11.4 +kernelspec: + display_name: Python 3 + language: python + name: python3 +--- + + +```{code-cell} ipython3 +:tags: [remove-cell] +from masci_tools.vis.plot_methods import set_mpl_plot_defaults +set_mpl_plot_defaults(figure_kwargs={'dpi':450}) +``` + +# Plotting Fleur DOS/bandstructures + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.hdf5 +``` + +This section discusses how to obtain plots of data in the `banddos.hdf` for +density of states and bandstructure calculations. + +In the following bandstructure and DOS plots are explained. Each section leads with the +names of the recipes from the {py:mod}`~masci_tools.io.parsers.hdf5.recipes` module that +can be used with the explained visualization function. + +All Fleur specific plotting routines are found in {py:mod}`~masci_tools.vis.fleur` have +implementations for both the matplotlib and bokeh plotting libraries and can be customized +heavily. For an explanation on customizing plots refer to {ref}`plotting`. + +```{contents} +``` + +## Reading `banddos.hdf` files + +The process here is divided in two parts. First we extract and transform the data in a +way to make it easy to plot via the {py:class}`reader.HDF5Reader`. For a detailed +explanation of the capabilities of this tool refer to {ref}`hdf5-parser`. +Here we show the basic usage: + +```{code-cell} ipython3 +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands + +with HDF5Reader('files/banddos_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +print(f"The following datasets were read: {list(data.keys())}") +print(f"The following attributes were read: {list(attributes.keys())}") +``` +## Bandstructures + +Compatible Recipes for the {py:class}`reader.HDF5Reader`: + +- `FleurBands`: Default recipe reading in the kpoints, eignevalues and weights for atom and orbital contributions +- `FleurSimpleBands`: Reads in only the kpoints and eigenvalues and now weights +- `FleurOrbcompBands`: In addition to the eigenvalues the weights from an orbital decomposition calculation are read in +- `FleurjDOSBands`: In addition to the eigenvalues the weights from a jDOS calculation are read in +- `FleurMCDBands`: In addition to the eigenvalues the weights from a MCD calculation are read in +- {py:func}`recipes.get_fleur_bands_specific_weights()`: Function to generate a recipe for reading in the eigenvalues+a provided list of weights + +```{eval-rst} +.. currentmodule:: masci_tools.vis.fleur +``` + +The bandstructure visualization {py:func}`plot_fleur_bands()` can be used to plot + +1. Non-spinpolarized/spinpolarized bandstructures +2. Bandstructures with emphasized weights on all eigenvalues (Also non-spinpolarized and spinpolarized) + +### Standard bandstructure + +To plot a simple bandstructure without any weighting we just have to pass the data, that +the {py:class}`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` provided to the +{py:func}`plot_fleur_bands()`. + +The two examples below show the resulting plots for a non-psinpolarized system (bulk Si) +and a spin-polarized system (Fe fcc). For both systems the necessary code is exactly the +same and is shown above the plots. The shown plots are the ones for the matplotlib plotting +backend: + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized bandstructure for a bulk Si structure + + name: fleur-bandplot-simple +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-13, 5)}, + markersize=10) +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Spinpolarized bandstructure for a bulk Fe fcc structure + + name: fleur-bandplot-simple-spinplot +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-9, 5)}, + markersize=10) +``` + +### Bandstructure with weights + +To plot a simple bandstructure with weighting we do the same procedure as above, but we +pass in the entry we want to use for weights. These correspond to the entries in the +`banddos.hdf` file (for example the weight for the s-orbital on the first atom type is +called `MT:1s`). The weights will be used to change the size and color (according to a colormap) to +indicate regions of high weight. + +The two examples below show the resulting plots for a non-psinpolarized system (bulk Si) +weighted for the s-orbital on the first atom and a spin-polarized system (Fe fcc) with +weights for the d-orbital on the first atom type. For both systems the necessary code +is exactly the same and is shown above the plots. The shown plots are the ones for the +matplotlib plotting backend: + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized bandstructure for a bulk Si structure. + The s-like character inside the Muffin-tin sphere is highlighted + + name: fleur-bandplot-simple-weighted +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + weight='MT:1s', + limits={'y': (-13,5)}) +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Spinpolarized bandstructure for a bulk Fe fcc structure. + The d-like character inside the Muffin-tin sphere is highlighted + name: fleur-bandplot-simple-spinpol-weighted +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + weight='MT:1d', + limits={'y': (-9,4)}) +``` + +### Plotting options for bandstructure plots + +The {py:func}`plot_fleur_bands()` function has a couple of options to modify, what is being +displayed from the `banddos.hdf` file. Below we show a few examples of ways to use these +options, together with examples of resulting plots. + +#### Plotting bandstructure without spinpolarization + +Providing `spinpol=False` will display the bandstructure as non spinpolarized, even +if there are two spins in the data. Works for both non-weighted and weighted +bandstructures. + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized bandstructure for a bulk Fe fcc structure. + name: fleur-bandplot-spinpol-false +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-9,4)}, + markersize=10, + spinpol=False) +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized bandstructure for a bulk Fe fcc structure. + The d-like character inside the Muffin-tin sphere is highlighted + name: fleur-bandplot-spinpol-weighted +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-9,4)}, + weight='MT:1d', + spinpol=False) +``` + +#### Selecting a specific spin channel + +Providing `only_spin='up'` or `'down'` will plot only the given spin channel + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Bandstructure for a bulk Fe fcc structure (only spin up). + name: fleur-bandplot-only-spin-up +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-9,4)}, + only_spin='up', + markersize=10, + color='darkblue') +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Bandstructure for a bulk Fe fcc structure (only spin down). + The color is changed manually + name: fleur-bandplot-only-spin-down +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands +from masci_tools.vis.fleur import plot_fleur_bands + +#Read in data +with HDF5Reader('files/banddos_spinpol_bands.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_bands(data, + attributes, + limits={'y': (-9,4)}, + only_spin='down', + markersize=10, + color='darkred') +``` + +## Density of States + +Compatible Recipes for the {py:class}`~masci_tools.io.parsers.hdf5.reader.HDF5Reader`: + +- `FleurDOS`: Default recipe reading in the total, interstitial, vacuum, atom and l-channel resolved DOS +- `FleurORBCOMP`: Read in the DOS from an orbital decomposition calculation +- `FleurJDOS`: Read in the DOS from a jDOS calculation +- `FleurMCD`: Read in the DOS from a MCD calculation + +The dos visualization {py:func}`plot_fleur_dos()` can be used to plot +non spinpolarized and spinpolarized DOS, with selection of which components to plot. + +### Standard density of states plot + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized DOS for a bulk Si structure + + name: fleur-dos-simple +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_dos(data, + attributes, + limits={'energy': (-13,5)}) +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Spinpolarized DOS for a bulk Fe fcc structure + + name: fleur-dos-spinpol-simple +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_spinpol_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_dos(data, + attributes, + limits={'energy': (-9,4)}) +``` + +### Plotting options for DOS plots + +The {py:func}`plot_fleur_dos()` function has a couple of options to modify, what is being +displayed from the `banddos.hdf` file. Below we show a few examples of ways to use these +options, together with examples of resulting plots. + +#### Selecting specific DOS components + +The DOS is made up of a lot of contributions that can be displayed separately. + +Here we list the options that are available and show example plots for only selecting +the atom projected compinents of the density of states + +- `plot_keys`: Can be used to provide a explicit list of keys you want to display (Same format as in the `banddos.hdf`) +- `show_total`: Control, whether to show the total density of states (default `True`) +- `show_interstitial`: Control, whether to show the interstitial contribution of the density of states (default `True`) +- `show_atoms`: Control, which total atom projected DOS to show. Can be either the string + `all` (All components are shown), the value `None` (no components are shown) or a list + of the integer indices of the atom types that should be displayed (default `all`) +- `show_lresolved`: Control, on which atoms to show the orbital projected DOS. Can be + either the string `all` (All components are shown), the value `None` + (no components are shown) or a list of the integer indices of the atom types for + which to display the orbital components (default `None`) + +Below an example of only displaying the atom projected DOS together with their orbital contributions is shown. + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized DOS for a bulk Si structure. + Only the atom and l-channel projected DOS is shown + + name: fleur-dos-selection +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +ax = plot_fleur_dos(data, attributes, + show_total=False, + show_interstitial=False, + show_lresolved='all', + limits={'energy': (-13,5)}) +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized DOS for a bulk Fe fcc structure. + Only the atom and l-channel projected DOS is shown + + name: fleur-dos-spinpol-selection +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_spinpol_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +ax = plot_fleur_dos(data, attributes, + show_total=False, + show_interstitial=False, + show_lresolved='all', + limits={'energy': (-13,5)}) +``` + +#### Plotting DOS without spinpolarization + +Providing `spinpol=False` will display the DOS as non spinpolarized, even +if there are two spins in the data. + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + Non spinpolarized DOS for a bulk Fe fcc structure. + name: fleur-dos-spinpol-false +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_spinpol_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_dos(data, + attributes, + limits={'energy': (-9,4)}, + spinpol=False) +``` + +#### Selecting a specific spin channel + +Providing `only_spin='up'` or `'down'` will plot only the given spin channel + +```{code-cell} ipython3 +--- +mystnb: + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + DOS for a bulk Fe fcc structure (only spin up). + name: fleur-dos-only-spin-up +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_spinpol_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_dos(data, + attributes, + limits={'energy': (-9,4)}, + only_spin='up') +``` + +```{code-cell} ipython3 +--- +mystnb: + remove_code_source: true + image: + align: center + width: 100% + classes: shadow bg-primary + figure: + caption: | + DOS for a bulk Fe fcc structure (only spin down). + name: fleur-dos-only-spin-down +--- +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurDOS +from masci_tools.vis.fleur import plot_fleur_dos + +#Read in data +with HDF5Reader('files/banddos_spinpol_dos.hdf') as h5reader: + data, attributes = h5reader.read(recipe=FleurDOS) + +#Plot the data +#Notice that you get the axis object of this plot is returned +#if you want to make any special additions +ax = plot_fleur_dos(data, + attributes, + limits={'energy': (-9,4)}, + only_spin='down') +``` diff --git a/docs/source/user_guide/fleur_plots.rst b/docs/source/user_guide/fleur_plots.rst deleted file mode 100644 index e13606a0e..000000000 --- a/docs/source/user_guide/fleur_plots.rst +++ /dev/null @@ -1,208 +0,0 @@ -Plotting Fleur DOS/bandstructures -++++++++++++++++++++++++++++++++++ - -This section discusses how to obtain plots of data in the ``banddos.hdf`` for density of states and bandstructure calculations. - -The process here is divided in two parts. First we extract and transform the data in a way to make it easy to plot via the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader`. For a detailed explanation of the capabilities of this tool refer to :ref:`hdf5_parser`. Here we show the basic usage: - -.. code-block:: python - - #Example: Bandstructure calculation - - from masci_tools.io.parsers.hdf5 import HDF5Reader - from masci_tools.io.parsers.hdf5.recipes import FleurBands - - with HDF5Reader('/path/to/banddos.hdf') as h5reader: - data, attributes = h5reader.read(recipe=FleurBands) - -In the following bandstructure and DOS plots are explained. Each section leads with the names of the recipes from the :py:mod:`~masci_tools.io.parsers.hdf5.recipes` module that can be used with the explained visualization function. - -All Fleur specific plotting routines are found in :py:mod:`~masci_tools.vis.fleur` have implementations for both the matplotlib and bokeh plotting libraries and can be customized heavily. For an explanation on customizing plots refer to :ref:`plotting`. - -Bandstructures ---------------- - -Compatible Recipes for the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader`: - - * ``FleurBands``: Default recipe reading in the kpoints, eignevalues and weights for atom and orbital contributions - * ``FleurSimpleBands``: Reads in only the kpoints and eigenvalues and now weights - * ``FleurOrbcompBands``: In addition to the eigenvalues the weights from an orbital decomposition calculation are read in - * ``FleurjDOSBands``: In addition to the eigenvalues the weights from a jDOS calculation are read in - * ``FleurMCDBands``: In addition to the eigenvalues the weights from a MCD calculation are read in - * :py:func:`~masci_tools.io.parsers.hdf5.recipes.get_fleur_bands_specific_weights()`: Function to generate a recipe for reading in the eigenvalues+a provided list of weights - -The bandstructure visualization :py:func:`~masci_tools.vis.fleur.plot_fleur_bands()` can be used to plot - - 1. Non-spinpolarized/spinpolarized bandstructures - 2. Bandstructures with emphasized weights on all eigenvalues (Also non-spinpolarized and spinpolarized) - -Standard bandstructure -^^^^^^^^^^^^^^^^^^^^^^^^ - -To plot a simple bandstructure without any weighting we just have to pass the data, that the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` provided to the :py:func:`~masci_tools.vis.fleur.plot_fleur_bands()` - -The two examples below show the resulting plots for a non-psinpolarized system (bulk Si) and a spin-polarized system (Fe fcc). For both systems the necessary code is exactly the same and is shown above the plots. The shown plots are the ones for the matplotlib plotting backend: - -.. code-block:: python - - from masci_tools.io.parsers.hdf5 import HDF5Reader - from masci_tools.io.parsers.hdf5.recipes import FleurBands - from masci_tools.vis.fleur import plot_fleur_bands - - #Read in data - with HDF5Reader('/path/to/banddos.hdf') as h5reader: - data, attributes = h5reader.read(recipe=FleurBands) - - #Plot the data - #Notice that you get the axis object of this plot is returned - #if you want to make any special additions - ax = plot_fleur_bands(data, attributes) - - -Non spinpolarized bandstructure -"""""""""""""""""""""""""""""""" - -.. image:: ../images/bandstructure_simple_non_spinpol.png - :width: 100% - :align: center - -Spinpolarized bandstructure -"""""""""""""""""""""""""""""""" - -.. image:: ../images/bandstructure_simple_spinpol.png - :width: 100% - :align: center - -Bandstructure with weights -^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -To plot a simple bandstructure with weighting we do the same procedure as above, but we pass in the entry we want to use for weights. These correspond to the entries in the ``banddos.hdf`` file (for example the weight for the s-orbital on the first atom type is called ``MT:1s``) - -The weights will be used to change the size and color (according to a colormap) to indicate regions of high weight. - -The two examples below show the resulting plots for a non-psinpolarized system (bulk Si) weighted for the s-orbital on the first atom and a spin-polarized system (Fe fcc) with weights for the d-orbital on the first atom type. For both systems the necessary code is exactly the same and is shown above the plots. The shown plots are the ones for the matplotlib plotting backend: - -.. code-block:: python - - from masci_tools.io.parsers.hdf5 import HDF5Reader - from masci_tools.io.parsers.hdf5.recipes import FleurBands - from masci_tools.vis.fleur import plot_fleur_bands - - #Read in data - with HDF5Reader('/path/to/banddos.hdf') as h5reader: - data, attributes = h5reader.read(recipe=FleurBands) - - #Plot the data - #Notice that you get the axis object of this plot is returned - #if you want to make any special additions - ax = plot_fleur_bands(data, attributes, weight='MT:1s') - - -Non spinpolarized bandstructure (weights for s-orbital) -"""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -.. image:: ../images/bandstructure_weighted_non_spinpol.png - :width: 100% - :align: center - -Spinpolarized bandstructure (weights for d-orbital) -"""""""""""""""""""""""""""""""""""""""""""""""""""" - -.. image:: ../images/bandstructure_weighted_spinpol.png - :width: 100% - :align: center - -Density of States ------------------- - -Compatible Recipes for the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader`: - - * ``FleurDOS``: Default recipe reading in the total, interstitial, vacuum, atom and l-channle resolved DOS - * ``FleurORBCOMP``: Read in the DOS from an orbital decomposition calculation - * ``FleurJDOS``: Read in the DOS from a jDOS calculation - * ``FleurMCD``: Read in the DOS from a MCD calculation - -The dos visualization :py:func:`~masci_tools.vis.fleur.plot_fleur_dos()` can be used to plot -non spinpolarized and spinpolarized DOS, with selection of which components to plot. - -Standard density of states plot -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. code-block:: python - - from masci_tools.io.parsers.hdf5 import HDF5Reader - from masci_tools.io.parsers.hdf5.recipes import FleurDOS - from masci_tools.vis.fleur import plot_fleur_dos - - #Read in data - with HDF5Reader('/path/to/banddos.hdf') as h5reader: - data, attributes = h5reader.read(recipe=FleurDOS) - - #Plot the data - #Notice that you get the axis object of this plot is returned - #if you want to make any special additions - ax = plot_fleur_dos(data, attributes) - -Non spinpolarized DOS -"""""""""""""""""""""" - -.. image:: ../images/dos_non_spinpol_standard.png - :width: 100% - :align: center - -Spinpolarized DOS -"""""""""""""""""""""" - -.. image:: ../images/dos_spinpol_standard.png - :width: 100% - :align: center - -Plotting options for DOS plots -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -The :py:func:`~masci_tools.vis.fleur.plot_fleur_dos()` function has a couple of options to modify, what is being displayed from the ``banddos.hdf`` file. Below we show a few examples of ways to use these options, together with examples of resulting plots. - -DOS with atom components scaled with equivalent atoms -"""""""""""""""""""""""""""""""""""""""""""""""""""""" - -When you look at the example plot for the non spin-polarized DOS, you might notice that the interstitial component and the atom projected components do not add up to the total density of states. This system has two symmetry equivalent `Si` atoms. By default the atom projected density of states corresponds to only one of these atoms. - -If you wish to show the atom projected components of the DOS scaled with the number of symmetry equivalent atoms you can provide the option ``multiply_by_equiv_atoms=True`` option to the plotting function. - -.. code-block:: python - - ax = plot_fleur_dos(data, attributes, multiply_by_equiv_atoms=True) - -.. image:: ../images/dos_non_spinpol_multiplied.png - :width: 100% - :align: center - -Selecting specific DOS components -"""""""""""""""""""""""""""""""""" - -The DOS is made up of a lot of contributions that can be displayed separately. - -Here we list the options that are available and show example plots for only selecting the atom projected compinents of the density of states - - - :plot_keys: Can be used to provide a explicit list of keys you want to display (Same format as in the ``banddos.hdf``) - - :show_total: Control, whether to show the total density of states (default ``True``) - - :show_interstitial: Control, whether to show the interstitial contribution of the density of states (default ``True``) - - :show_atoms: Control, which total atom projected DOS to show. Can be either the string ``all`` (All components are shown), the value ``None`` (no components are shown) or a list of the integer indices of the atom types that should be displayed (default ``all``) - - :show_lresolved: Control, on which atoms to show the orbital projected DOS. Can be either the string ``all`` (All components are shown), the value ``None`` (no components are shown) or a list of the integer indices of the atom types for which to display the orbital components (default ``None``) - -Below an example of only displaying the atom projected DOS together with their orbital contributions is shown. - -.. code-block:: python - - ax = plot_fleur_dos(data, attributes, - show_total=False, - show_interstitial=False, - show_lresolved='all') - -.. image:: ../images/dos_non_spinpol_selection.png - :width: 100% - :align: center - -.. image:: ../images/dos_spinpol_selection.png - :width: 100% - :align: center diff --git a/docs/source/user_guide/fleurxmlmodifier.md b/docs/source/user_guide/fleurxmlmodifier.md new file mode 100644 index 000000000..72a556a64 --- /dev/null +++ b/docs/source/user_guide/fleurxmlmodifier.md @@ -0,0 +1,136 @@ +(fleurxml-mod)= + +# FleurXMLModifier + +```{eval-rst} +.. currentmodule:: masci_tools.io.fleurxmlmodifier +``` + +## Description + +The {py:class}`FleurXMLModifier` class can be used if you want to change anything in a +`inp.xml` file in an easy and robust way. It will validate all the changes you wish +to do and apply all these changes to a given `inp.xml` and produce a new XML tree. + +## Usage + +To modify an existing `inp.xml`, a {py:class}`FleurXMLModifier` instance has to be initialised. +After that, a user should register certain modifications which will be cached. +They will be applied on a given `inp.xml`. However, the provided `inp.xml` will not be +changed but only a modified XML tree is returned, which you can store in a new `.xml` file. + +```python +from masci_tools.io.fleurxmlmodifier import FleurXMLModifier + +fm = FleurXMLModifier() # Initialise FleurXMLModifier class +fm.set_inpchanges({'dos' : True, 'Kmax': 3.9 }) # Add changes +new_xmltree, _ = fm.modify_xmlfile('/path/to/original/inp.xml') #Apply +``` + +## User Methods + +### General methods + +- {py:meth}`FleurXMLModifier.modify_xmlfile()`: Applies the registered changes to a + given `inp.xml` (and optional `n_mmp_mat` file) +- {py:meth}`FleurXMLModifier.changes()`: Displays the current list of changes. +- {py:meth}`FleurXMLModifier.undo()`: Removes the + last task or all tasks from the list of changes. + +(modify-methods)= + +### Modification registration methods + +The registration methods can be separated into two groups. First of all, +there are XML methods that require deeper knowledge about the structure of an `inp.xml` file. +All of them require an xpath input and start their method names start with `xml_`: + +- {py:meth}`FleurXMLModifier.xml_set_attrib_value_no_create()`: Set attributes on the result(s) of the given xpath +- {py:meth}`FleurXMLModifier.xml_set_text_no_create()`: Set text on the result(s) of the given xpath +- {py:meth}`FleurXMLModifier.xml_create_tag()`: Insert + an xml element in the xml tree on the result(s) of the given xpath. +- {py:meth}`FleurXMLModifier.xml_delete_tag()`: Delete + an xml element in the xml tree on the result(s) of the given xpath. +- {py:meth}`FleurXMLModifier.xml_delete_att()`: Delete + an attribute in the xml tree on the result(s) of the given xpath. +- {py:meth}`FleurXMLModifier.xml_replace_tag()`: Replace an xml element on the result(s) of the given xpath. + +On the other hand, there are shortcut methods that already know some paths: + +- {py:meth}`FleurXMLModifier.set_species()`: Specific + user-friendly method to change species parameters. +- {py:meth}`FleurXMLModifier.clone_species()`: Method to + create a clone of a given species with optional modifications +- {py:meth}`FleurXMLModifier.set_atomgroup()`: Specific + method to change atom group parameters. +- {py:meth}`FleurXMLModifier.set_species_label()`: Specific + user-friendly method to change a species of an atom with a certain label. +- {py:meth}`FleurXMLModifier.set_atomgroup_label()`: Specific + method to change atom group parameters of an atom with a certain label. +- {py:meth}`FleurXMLModifier.switch_species()`: user-friendly method for switching the atom species of a atom group +- {py:meth}`FleurXMLModifier.switch_species_label()`: user-friendly method for switching the atom species of a atom group with an atom with a certain label. +- {py:meth}`FleurXMLModifier.set_nkpts()`: user-friendly method for setting the `kPointCount` (**Only for MaX4 and older**) +- {py:meth}`FleurXMLModifier.set_kpath()`: user-friendly method for setting the path for a bandstructure calculations (**Only for MaX4 and older**) +- {py:meth}`FleurXMLModifier.set_kpointlist()`: user-friendly method for setting/creating a `kPointlist` from lists +- {py:meth}`FleurXMLModifier.switch_kpointset()`: user-friendly method for switching the used kpoint set in a calculation (**Only for MaX5 and newer**) +- {py:meth}`FleurXMLModifier.set_inpchanges()`: Specific + user-friendly method for easy changes of attribute key value type. +- {py:meth}`FleurXMLModifier.shift_value()`: Specific + user-friendly method to shift value of an attribute. +- {py:meth}`FleurXMLModifier.shift_value_species_label()`: Specific + user-friendly method to shift value of an attribute of an atom with a certain label. +- {py:meth}`FleurXMLModifier.set_attrib_value()`: user-friendly method for setting attributes in the xml file by specifying their name +- {py:meth}`FleurXMLModifier.set_first_attrib_value()`: user-friendly method for setting the first occurrence of an attribute in the xml file by specifying its name +- {py:meth}`FleurXMLModifier.add_number_to_attrib()`: user-friendly method for adding to or multiplying values of attributes in the xml file by specifying their name +- {py:meth}`FleurXMLModifier.add_number_to_first_attrib()`: user-friendly method for adding to or multiplying values of the first occurrence of the attribute in the xml file by specifying their name +- {py:meth}`FleurXMLModifier.set_text()`: user-friendly method for setting text on xml elements in the xml file by specifying their name +- {py:meth}`FleurXMLModifier.set_first_text()`: user-friendly method for setting the text on the first occurrence of an xml element in the xml file by specifying its name +- {py:meth}`FleurXMLModifier.set_simple_tag()`: user-friendly method for creating and setting attributes on simple xml elements (only attributes) in the xml file by specifying its name +- {py:meth}`FleurXMLModifier.set_complex_tag()`: user-friendly method for creating complex tags in the xml file by specifying its name +- {py:meth}`FleurXMLModifier.create_tag()`: User-friendly method for inserting a tag in the right place by specifying it's name +- {py:meth}`FleurXMLModifier.delete_tag()`: User-friendly method for delete a tag by specifying it's name +- {py:meth}`FleurXMLModifier.delete_att()`: User-friendly method for deleting an attribute from a tag by specifying it's name +- {py:meth}`FleurXMLModifier.replace_tag()`: User-friendly method for replacing a tag by another by specifying its name +- {py:meth}`FleurXMLModifier.set_nmmpmat()`: Specific + method for initializing or modifying the density matrix file for a LDA+U calculation (details see below) +- {py:meth}`FleurXMLModifier.rotate_nmmpmat()`: Specific + method for rotating a block/blocks of the density matrix file for a LDA+U calculation (details see below) in real space +- {py:meth}`FleurXMLModifier.align_nmmpmat_to_sqa()`: Specific + method for aligning a block/blocks of the density matrix file for a LDA+U calculation (details see below) in real space with the SQA already specified in the `inp.xml` + +% The figure below shows a comparison between the use of XML and shortcut methods. +% +% .. image:: images/registration_methods.png +% :width: 100% +% :align: center + +## Modifying the density matrix for LDA+U calculations + +The above mentioned {py:meth}`FleurXMLModifier.set_nmmpmat()`, {py:meth}`FleurXMLModifier.rotate_nmmpmat()` and +{py:meth}`FleurXMLModifier.align_nmmpmat_to_sqa()` take a special role in the modification registration methods, +as the modifications are not done on the `inp.xml` file but the density matrix file `n_mmp_mat` used by Fleur +for LDA+U calculations. The resulting new `n_mmp_mat` file is returned next to the new `inp.xml` by +the {py:meth}`FleurXMLModifier.modify_xmlfile()`. + +The code example below shows how to use this method to add a LDA+U procedure to an atom species and provide +an initial guess for the density matrix. + +```python +from masci_tools.io.fleurxmlmodifier import FleurXMLModifier + +fm = FleurXMLModifier() +# Add LDA+U procedure +fm.set_species('Nd-1', {'ldaU':{'l': 3, 'U': 6.76, 'J': 0.76, 'l_amf': 'F'}}) +# Initialize n_mmp_mat file with the states m = -3 to m = 0 occupied for spin up +# spin down is initialized with 0 by default, since no n_mmp_mat file is provided +fm.set_nmmpmat('Nd-1', orbital=3, spin=1, state_occupations=[1,1,1,1,0,0,0]) +new_xmltree, add_files = fm.modify_xmlfile('/path/to/original/inp.xml') +print(add_files['n_mmp_mat']) +``` + +:::{note} +The `n_mmp_mat` file is a simple text file with no knowledge of which density matrix block corresponds to which +LDA+U procedure. They are read in the same order as they appear in the `inp.xml`. For this reason the `n_mmp_mat` +file can become invalid if one adds/removes a LDA+U procedure to the `inp.xml` after the `n_mmp_mat` file was +initialized. Therefore any modifications to the `n_mmp_mat` file should be done after adding/removing or modifying the LDA+U configuration. +::: diff --git a/docs/source/user_guide/fleurxmlmodifier.rst b/docs/source/user_guide/fleurxmlmodifier.rst deleted file mode 100644 index 096d3de2d..000000000 --- a/docs/source/user_guide/fleurxmlmodifier.rst +++ /dev/null @@ -1,140 +0,0 @@ -.. _fleurxml_mod: - -FleurXMLModifier -+++++++++++++++++ - -Description ------------ -The :py:class:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier` class can be -used if you want to change anything in a `inp.xml` file in an easy and robust way. -It will validate all the changes you wish to do and apply all these changes to a given -`inp.xml` and produce a new xmltree. - -Usage ------- -To modify an existing `inp.xml`, a -:py:class:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier` instance -has to be initialised. -After that, a user should register -certain modifications which will be cached. They will be applied on -a given `inp.xml`. However, the provided `inp.xml` will not be changed but only -a modified xmltree is returned, which you can store in a new `.xml` file. - -.. code-block:: python - - from masci_tools.io.fleurxmlmodifier import FleurXMLModifier - - fm = FleurXMLModifier() # Initialise FleurXMLModifier class - fm.set_inpchanges({'dos' : True, 'Kmax': 3.9 }) # Add changes - new_xmltree = fm.modify_xmlfile('/path/to/original/inp.xml') #Apply - -User Methods ------------- - -General methods -_______________ - - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.modify_xmlfile()`: Applies the registered changes to a given `inp.xml` (and optional `n_mmp_mat` file) - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.changes()`: Displays the - current list of changes. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.undo()`: Removes the - last task or all tasks from the list of changes. - -.. _modify_methods: - -Modification registration methods -_________________________________ -The registration methods can be separated into two groups. First of all, -there are XML methods that require deeper knowledge about the structure of an ``inp.xml`` file. -All of them require an xpath input and start their method names start with `xml_`: - - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_set_attrib_value_no_create()`: Set attributes on the result(s) of the given xpath - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_set_text_no_create()`: Set text on the result(s) of the given xpath - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_create_tag()`: Insert - an xml element in the xml tree on the result(s) of the given xpath. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_delete_tag()`: Delete - an xml element in the xml tree on the result(s) of the given xpath. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_delete_att()`: Delete - an attribute in the xml tree on the result(s) of the given xpath. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.xml_replace_tag()`: Replace an xml element on the result(s) of the given xpath. - -On the other hand, there are shortcut methods that already know some paths: - - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_species()`: Specific - user-friendly method to change species parameters. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.clone_species()`: Method to - create a clone of a given species with optional modifications - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_atomgroup()`: Specific - method to change atom group parameters. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_species_label()`: Specific - user-friendly method to change a species of an atom with a certain label. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_atomgroup_label()`: Specific - method to change atom group parameters of an atom with a certain label. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.switch_species()`: user-friendly method for switching the atom species of a atom group - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.switch_species_label()`: user-friendly method for switching the atom species of a atom group with an atom with a certain label. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_nkpts()`: user-friendly method for setting the `kPointCount` (**Only for MaX4 and older**) - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_kpath()`: user-friendly method for setting the path for a bandstructure calculations (**Only for MaX4 and older**) - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_kpointlist()`: user-friendly method for setting/creating a `kPointlist` from lists - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.switch_kpointset()`: user-friendly method for switching the used kpoint set in a calculation (**Only for MaX5 and newer**) - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_inpchanges()`: Specific - user-friendly method for easy changes of attribute key value type. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.shift_value()`: Specific - user-friendly method to shift value of an attribute. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.shift_value_species_label()`: Specific - user-friendly method to shift value of an attribute of an atom with a certain label. - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_attrib_value()`: user-friendly method for setting attributes in the xml file by specifying their name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_attrib_value()`: user-friendly method for setting the first occurrence of an attribute in the xml file by specifying its name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.add_number_to_attrib()`: user-friendly method for adding to or multiplying values of attributes in the xml file by specifying their name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.add_number_to_first_attrib()`: user-friendly method for adding to or multiplying values of the first occurrence of the attribute in the xml file by specifying their name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_text()`: user-friendly method for setting text on xml elements in the xml file by specifying their name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_first_text()`: user-friendly method for setting the text on the first occurrence of an xml element in the xml file by specifying its name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_simple_tag()`: user-friendly method for creating and setting attributes on simple xml elements (only attributes) in the xml file by specifying its name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_complex_tag()`: user-friendly method for creating complex tags in the xml file by specifying its name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.create_tag()`: User-friendly method for inserting a tag in the right place by specifying it's name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.delete_tag()`: User-friendly method for delete a tag by specifying it's name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.delete_att()`: User-friendly method for deleting an attribute from a tag by specifying it's name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.replace_tag()`: User-friendly method for replacing a tag by another by specifying its name - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_nmmpmat()`: Specific - method for initializing or modifying the density matrix file for a LDA+U calculation (details see below) - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.rotate_nmmpmat()`: Specific - method for rotating a block/blocks of the density matrix file for a LDA+U calculation (details see below) in real space - * :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.align_nmmpmat_to_sqa()`: Specific - method for aligning a block/blocks of the density matrix file for a LDA+U calculation (details see below) in real space with the SQA already specified in the `inp.xml` - -.. The figure below shows a comparison between the use of XML and shortcut methods. - - .. image:: images/registration_methods.png - :width: 100% - :align: center - -Modifying the density matrix for LDA+U calculations ---------------------------------------------------- - -The above mentioned :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.set_nmmpmat()`, -:py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.rotate_nmmpmat()` and -:py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.align_nmmpmat_to_sqa()` take a special -role in the modification registration methods, as the modifications are not done on the ``inp.xml`` file but the -density matrix file ``n_mmp_mat`` used by Fleur for LDA+U calculations. The resulting new `n_mmp_mat` file is returned next to the new `inp.xml` by -the :py:func:`~masci_tools.io.fleurxmlmodifier.FleurXMLModifier.modify_xmlfile()`. - -The code example below shows how to use this method to add a LDA+U procedure to an atom species and provide -an initial guess for the density matrix. - -.. code-block:: python - - from masci_tools.io.fleurxmlmodifier import FleurXMLModifier - - fm = FleurXMLModifier() # Initialise FleurXMLModifier class - fm.set_species('Nd-1', {'ldaU': # Add LDA+U procedure - {'l': 3, 'U': 6.76, 'J': 0.76, 'l_amf': 'F'}}) - fm.set_nmmpmat('Nd-1', orbital=3, spin=1, state_occupations=[1,1,1,1,0,0,0]) # Initialize n_mmp_mat file with the states - # m = -3 to m = 0 occupied for spin up - # spin down is initialized with 0 by default - new_xmltree, nmmp_content = fm.modify_xmlfile('/path/to/original/inp.xml') # Apply - -.. note:: - The ``n_mmp_mat`` file is a simple text file with no knowledge of which density matrix block corresponds to which - LDA+U procedure. They are read in the same order as they appear in the ``inp.xml``. For this reason the ``n_mmp_mat`` - file can become invalid if one adds/removes a LDA+U procedure to the ``inp.xml`` after the ``n_mmp_mat`` file was - initialized. Therefore any modifications to the `n_mmp_mat` file should be done after adding/removing or modifying the LDA+U configuration. - diff --git a/docs/source/user_guide/hdf5_parser.md b/docs/source/user_guide/hdf5_parser.md new file mode 100644 index 000000000..502da2363 --- /dev/null +++ b/docs/source/user_guide/hdf5_parser.md @@ -0,0 +1,153 @@ +(hdf5-parser)= + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.hdf5 +``` + +# General `HDF5` file reader + +Fleur uses the HDF5 library for output files containing large datasets. +The masci-tools library provides the {py:class}`reader.HDF5Reader` class to extract and transform +information from these files. The `h5py` library is used to get information from `.hdf` files. + +## Basic Usage + +The specifications of what to extract and how to transform the data are given in the form +of a python dictionary. Let us look at a usage example; extracting data for a bandstructure +calculation from the `banddos.hdf` file produced by Fleur. + +```python +from masci_tools.io.parsers.hdf5 import HDF5Reader +from masci_tools.io.parsers.hdf5.recipes import FleurBands + +#The HDF5Reader is used with a contextmanager to safely handle +#opening/closing the h5py.File object that is produced to extract information +with HDF5Reader('/path/to/banddos.hdf') as h5reader: + datasets, attributes = h5reader.read(recipe=FleurBands) +``` + +The method {py:meth}`reader.HDF5Reader.read` produces two python dictionaries. +In the case of the `FleurBands` recipe these contain the following information. + +- `datasets` + : - Eigenvalues converted to eV shited to `E_F=0` (if available in the `banddos.hdf`) + and split up into spin-up/down and flattened to one dimension + - The kpath projected to 1D and reshaped to same length as weights/eigenvalues + - The weights (flattened) of the interstitial region, each atom, each orbital on + each atom for all eigenvalues +- `attributes` + : - The coordinates of the used kpoints + - Positions, atomic symbols and indices of symmetry equivalent atoms + - Dimensions of eigenvalues (`nkpts` and `nbands`) + - Bravais matrix/Reciprocal cell of the system + - Indices and labels of special k-points + - Fermi energy + - Number of spins in the calculation + +The following pre-defined recipes are stored in {py:mod}`masci_tools.io.parsers.hdf5.recipes`: + +> - Recipe for `banddos.hdf` for bandstructure calculations +> - Recipe for `banddos.hdf` for standard density of states calculations +> - Different DOS modes are also supported (`jDOS`, `orbcomp`, `mcd`) + +If no recipe is provided to the {py:class}`reader.HDF5Reader`, it will create the `datasets` +and `attributes` as two nested dictionaries, exactly mirroring the structure of the `.hdf` +file and converting datasets into numpy arrays. + +For big datasets it might be useful to keep the dataset as a reference to the file and not +load the dataset into memory. To achieve this you can pass `move_to_memory=False`, when +initializing the reader. Notice that most of the transformations will still implicitly +create numpy arrays and after the hdf file is closed the datasets will no longer be +available. + +## Structure of recipes for the {py:class}`reader.HDF5Reader` + +The recipe for extracting bandstructure information form the `banddos.hdf` looks like this: + +```{literalinclude} ../../../masci_tools/io/parsers/hdf5/recipes.py +:language: python +:linenos: true +:lines: 170-323 +``` + +Each recipe can define the `datasets` and `attributes` entry (if one is not defined, +a empty dict is returned in its place). Each entry in these sections has the same structure. + +```python +#Example entry from the FleurBands recipe + +'fermi_energy': { + 'h5path': + '/general', + 'description': + 'fermi_energy of the system', + 'transforms': [ + Transformation(name='get_attribute', args=('lastFermiEnergy',), kwargs={}), + Transformation(name='get_first_element', args=(), kwargs={}) + ] + } +``` + +All entries must define the key `h5path`. This gives the initial dataset for this key, +which will be extracted from the given `.hdf` file. The key of the entry corresponds to +the key under which the result will be saved to the output dictionary. + +If the dataset should be transformed in some way after reading it, there are a number +of defined transformations in {py:mod}`masci_tools.io.parsers.hdf5.transforms`. +These are added to an entry by adding a list of namedtuples +({py:class}`reader.Transformation` for general transformations; +{py:class}`reader.AttribTransformation` for attribute transformations) under the key +`transforms`. General Transformations can be used in all entries, while transformations +using an attribute value can only be used in the `datasets` entries. Each namedtuple takes +the `name` of the transformation function and the positional (`args`), +and keyword arguments (`kwargs`) for the transformation. Attribute transformations +also take the name of the attribute, whose value should be passed to the transformation +in `attrib_name`. + +At the moment the following transformation functions are pre-defined: + +```{eval-rst} +.. currentmodule:: masci_tools.io.parsers.hdf5.transforms +``` + +General Transformations: + +- {py:func}`get_first_element()`: Get the index `0` of the dataset +- {py:func}`index_dataset()`: Get the index `index` of the dataset +- {py:func}`slice_dataset()`: Slice the given dataset with the given argument +- {py:func}`get_shape()`: Get the shape of the dataset +- {py:func}`tile_array()`: Use np.tile to repeat dataset a given amount of times +- {py:func}`repeat_array()`: Use np.repeat to repeat each element in the dataset a given amount of times +- {py:func}`get_all_child_datasets()`: extract all datasets contained in the current hdf + group and enter them into a dict +- {py:func}`merge_subgroup_datasets()`: extract all datasets contained in the subgroups of + the current hdf group and enter them into a dict in a list (or one numpy array) +- {py:func}`stack_datasets()`: Stack the given datasets in the dictionary along a given axis +- {py:func}`shift_dataset()`: Shift the given dataset with a scalar value +- {py:func}`multiply_scalar()`: Multiply the given dataset with a scalar value +- {py:func}`multiply_array()`: Multiply the given dataset with a given array +- {py:func}`convert_to_complex_array()`: Convert real dataset to complex array +- {py:func}`calculate_norm()`: Calculate norm of list of vectors (either absolute or difference between subsequent entries) +- {py:func}`cumulative_sum()`: Calculative cumulative sum of dataset +- {py:func}`get_attribute()`: Get the value of one given attribute on the dataset +- {py:func}`attributes()`: Get all defined attributes on the dataset as a dict +- {py:func}`move_to_memory()`: Convert dataset to numpy array (if not already done implicitly) +- {py:func}`flatten_array()`: Create copy of dataset flattened into one dimension +- {py:func}`split_array()`: Split the given dataset along its first index and store result in a dictionary with keys with suffixes +- {py:func}`convert_to_str()`: Convert datatype of dataset to string +- {py:func}`periodic_elements()`: Convert atomic numbers to their atomic symbols + +Transformations using an attribute: + +- {py:func}`multiply_by_attribute()`: Multiply dataset by value of attribute (both scalar and matrix) +- {py:func}`shift_by_attribute()`: Shift the given dataset with the value of an attribute +- {py:func}`repeat_array_by_attribute()`: Call {py:func}`repeat_array()` with the value of an attribute as argument +- {py:func}`tile_array_by_attribute()`: Call {py:func}`tile_array()` with the value of an attribute as argument +- {py:func}`add_partial_sums()`: Sum over entries in dictionary datasets with given + patterns in the key (Pattern is formatted with given attribute value) + +Custom transformation functions can also be defined using the {py:func}`hdf5_transformation()` +decorator. For some transformation, e.g. {py:func}`get_all_child_datasets()`, the result +will be a subdictionary in the `datasets` or `attributes` dictionary. If this is not desired +the entry can include `'unpack_dict': True`. With this all keys from the resulting dict +will be extracted after all transformations and put into the root dictionary. diff --git a/docs/source/user_guide/hdf5_parser.rst b/docs/source/user_guide/hdf5_parser.rst deleted file mode 100644 index c6344eff6..000000000 --- a/docs/source/user_guide/hdf5_parser.rst +++ /dev/null @@ -1,114 +0,0 @@ -.. _hdf5_parser: - -General ``HDF5`` file reader -+++++++++++++++++++++++++++++ - -Fleur uses the HDF5 library for output files containing large datasets. The masci-tools library provides the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` class to extract and transform information from these files. The ``h5py`` library is used to get information from ``.hdf`` files - -Basic Usage ------------- - -The specifications of what to extract and how to transform the data are given in the form of a python dictionary. Let us look at a usage example; extracting data for a bandstructure calculation from the ``banddos.hdf`` file produced by Fleur. - -.. code-block:: python - - from masci_tools.io.parsers.hdf5 import HDF5Reader - from masci_tools.io.parsers.hdf5.recipes import FleurBands - - #The HDF5Reader is used with a contextmanager to safely handle - #opening/closing the h5py.File object that is produced to extract information - with HDF5Reader('/path/to/banddos.hdf') as h5reader: - datasets, attributes = h5reader.read(recipe=FleurBands) - -The method :py:meth:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader.read` produces two python dictionaries. In the case of the ``FleurBands`` recipe these contain the following information. - - - `datasets` - - Eigenvalues converted to eV shited to ``E_F=0`` (if available in the ``banddos.hdf``) and split up into spin-up/down and flattened to one dimension - - The kpath projected to 1D and reshaped to same length as weights/eigenvalues - - The weights (flattened) of the interstitial region, each atom, each orbital on each atom for all eigenvalues - - `attributes` - - The coordinates of the used kpoints - - Positions, atomic symbols and indices of symmetry equivalent atoms - - Dimensions of eigenvalues (``nkpts`` and ``nbands``) - - Bravais matrix/Reciprocal cell of the system - - Indices and labels of special k-points - - Fermi energy - - Number of spins in the calculation - -The following pre-defined recipes are stored in :py:mod:`~masci_tools.io.parsers.hdf5.recipes`: - - - Recipe for ``banddos.hdf`` for bandstructure calculations - - Recipe for ``banddos.hdf`` for standard density of states calculations - - Different DOS modes are also supported (``jDOS``, ``orbcomp``, ``mcd``) - -If no recipe is provided to the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader`, it will create the ``datasets`` and ``attributes`` as two nested dictionaries, exactly mirroring the structure of the ``.hdf`` file and converting datasets into numpy arrays. - -For big datasets it might be useful to keep the dataset as a reference to the file and not load the -dataset into memory. To achieve this you can pass ``move_to_memory=False``, when initializing the reader. -Notice that most of the transformations will still implicitly create numpy arrays and after the hdf file is closed the datasets will no longer be available. - -Structure of recipes for the :py:class:`~masci_tools.io.parsers.hdf5.reader.HDF5Reader` -------------------------------------------------------------------------------------------- - -The recipe for extracting bandstructure information form the ``banddos.hdf`` looks like this: - -.. literalinclude:: ../../../masci_tools/io/parsers/hdf5/recipes.py - :language: python - :lines: 168-333 - :linenos: - -Each recipe can define the `datasets` and `attributes` entry (if one is not defined, a empty dict is returned in its place). Each entry in these sections has the same structure. - -.. code-block:: python - - #Example entry from the FleurBands recipe - - 'fermi_energy': { - 'h5path': - '/general', - 'description': - 'fermi_energy of the system', - 'transforms': [ - Transformation(name='get_attribute', args=('lastFermiEnergy',), kwargs={}), - Transformation(name='get_first_element', args=(), kwargs={}) - ] - } - -All entries must define the key ``h5path``. This gives the initial dataset for this key, which will be extracted from the given ``.hdf`` file. The key of the entry corresponds to the key under which the result will be saved to the output dictionary. - -If the dataset should be transformed in some way after reading it, there are a number of defined transformations in :py:mod:`~masci_tools.io.parsers.hdf5.transforms`. These are added to an entry by adding a list of namedtuples (:py:class:`~masci_tools.io.parsers.hdf5.reader.Transformation` for general transformations; :py:class:`~masci_tools.io.parsers.hdf5.reader.AttribTransformation` for attribute transformations) under the key ``transforms``. General Transformations can be used in all entries, while transformations using an attribute value can only be used in the ``datasets`` entries. Each namedtuple takes the ``name`` of the transformation function and the positional (``args``), and keyword arguments (``kwargs``) for the transformation. Attribute transformations also take the name of the attribute, whose value should be passed to the transformation in ``attrib_name``. - -At the moment the following transformation functions are pre-defined: - -General Transformations: - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.get_first_element()`: Get the index ``0`` of the dataset - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.index_dataset()`: Get the index ``index`` of the dataset - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.slice_dataset()`: Slice the given dataset with the given argument - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.get_shape()`: Get the shape of the dataset - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.tile_array()`: Use np.tile to repeat dataset a given amount of times - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.repeat_array()`: Use np.repeat to repeat each element in the dataset a given amount of times - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.get_all_child_datasets()`: extract all datasets contained in the current hdf group and enter them into a dict - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.merge_subgroup_datasets()`: extract all datasets contained in the subgroups of the current hdf group and enter them into a dict in a list (or one numpy array) - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.stack_datasets()`: Stack the given datasets in the dictionary along a given axis - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.shift_dataset()`: Shift the given dataset with a scalar value - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.multiply_scalar()`: Multiply the given dataset with a scalar value - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.multiply_array()`: Multiply the given dataset with a given array - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.convert_to_complex_array()`: Convert real dataset to complex array - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.calculate_norm()`: Calculate norm of list of vectors (either absolute or difference between subsequent entries) - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.cumulative_sum()`: Calculative cumulative sum of dataset - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.get_attribute()`: Get the value of one given attribute on the dataset - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.attributes()`: Get all defined attributes on the dataset as a dict - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.move_to_memory()`: Convert dataset to numpy array (if not already done implicitly) - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.flatten_array()`: Create copy of dataset flattened into one dimension - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.split_array()`: Split the given dataset along its first index and store result in a dictionary with keys with suffixes - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.convert_to_str()`: Convert datatype of dataset to string - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.periodic_elements()`: Convert atomic numbers to their atomic symbols - -Transformations using an attribute: - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.multiply_by_attribute()`: Multiply dataset by value of attribute (both scalar and matrix) - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.shift_by_attribute()`: Shift the given dataset with the value of an attribute - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.repeat_array_by_attribute()`: Call :py:func:`~masci_tools.io.parsers.hdf5.transforms.repeat_array()` with the value of an attribute as argument - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.tile_array_by_attribute()`: Call :py:func:`~masci_tools.io.parsers.hdf5.transforms.tile_array()` with the value of an attribute as argument - - :py:func:`~masci_tools.io.parsers.hdf5.transforms.add_partial_sums()`: Sum over entries in dictionary datasets with given patterns in the key (Pattern is formatted with given attribute value) - -Custom transformation functions can also be defined using the :py:func:`~masci_tools.io.parsers.hdf5.transforms.hdf5_transformation()` decorator. For some transformation, e.g. :py:func:`~masci_tools.io.parsers.hdf5.transforms.get_all_child_datasets()`, the result will be a subdictionary in the ``datasets`` or ``attributes`` dictionary. If this is not desired the entry can include ``'unpack_dict': True``. With this all keys from the resulting dict will be extracted after all transformations and put into the root dictionary. diff --git a/docs/source/user_guide/index.md b/docs/source/user_guide/index.md new file mode 100644 index 000000000..c2bfe584c --- /dev/null +++ b/docs/source/user_guide/index.md @@ -0,0 +1,13 @@ +# User guide + +This is the masci-tools user’s guide. + +```{toctree} +:maxdepth: 2 + +fleur_parser +fleurxmlmodifier +hdf5_parser +fleur_plots +plotting +``` diff --git a/docs/source/user_guide/index.rst b/docs/source/user_guide/index.rst deleted file mode 100644 index 3c0e6b49c..000000000 --- a/docs/source/user_guide/index.rst +++ /dev/null @@ -1,13 +0,0 @@ -User guide -============= - -This is the masci-tools user’s guide. - -.. toctree:: - :maxdepth: 2 - - fleur_parser - fleurxmlmodifier - hdf5_parser - fleur_plots - plotting diff --git a/docs/source/user_guide/plotting.md b/docs/source/user_guide/plotting.md new file mode 100644 index 000000000..c39d4fefc --- /dev/null +++ b/docs/source/user_guide/plotting.md @@ -0,0 +1,336 @@ +--- +jupytext: + text_representation: + extension: .md + format_name: myst + format_version: 0.13 + jupytext_version: 1.11.4 +kernelspec: + display_name: Python 3 + language: python + name: python3 +--- + +(plotting)= + +# General Plotting routines + +The plotting of data is always a common task that needs to be performed. +However, there is a lot of variation in how someone might want plots to look or be arranged. +Some plots might also need to be interactive to be of a real use. + +For these reasons the `masci_tools` library provides utility for general plotting and +template functions for common plots made when working with DFT methods. +There are two plotting backends available: + +- [matplotlib]: Mainly used for non-interactive plots +- [bokeh]: Mainly used for interactive plots + +## Available Routines + +For both of these there are a lot of plotting routines available (both general or specific +to a problem). All of these routines will return the used `Axes` object in the +case of matplotlib or the `figure` produced by bokeh for custom modifications. + +```{eval-rst} +.. currentmodule:: masci_tools.vis.common +``` + +`common` (Can be used for both backends): +- {py:func}`scatter()`: Make a scatterplot with varying size and color of the points for multiple sets of data +- {py:func}`line()`: Make a lineplot with multiple sets of data +- {py:func}`dos()`: Plot a general density of states (non-spinpolarized) +- {py:func}`spinpol_dos()`: Plot a general density of states (spinpolarized) +- {py:func}`bands()`: Plot a general bandstructure (non-spinpolarized) +- {py:func}`spinpol_bands()`: Plot a general bandstructure (spinpolarized) + +```{eval-rst} +.. currentmodule:: masci_tools.vis.plot_methods +``` + +`matplotlib`: +- {py:func}`single_scatterplot()`: Make a scatterplot with lines for a single set of data +- {py:func}`multiple_scatterplots()`: Make a scatterplot with lines for multiple sets of data +- {py:func}`multi_scatter_plot()`: Make a scatterplot with varying size and color of the points for multiple sets of data +- {py:func}`colormesh_plot()`: Make 2D plot with the data represented as color +- {py:func}`waterfall_plot()`: Make 3D plot with the `scatter3D` function of matplotlib +- {py:func}`surface_plot()`: Make 3D plot with the `plot_surface` function of matplotlib +- {py:func}`multiplot_moved()`: Plot multiple sets of data above each other with a configurable shift +- {py:func}`histogram()`: Make a histogram plot +- {py:func}`barchart()`: Make a barchart plot +- {py:func}`multiaxis_scatterplot()`: Make a plot containing multiple sets of data distributed over multiple subplots in a grid +- {py:func}`plot_convex_hull2d()`: Make a 2D plot of a convex hull +- {py:func}`plot_residuen()`: Make a residual plot for given real and fit data. Can also produce a histogram of the deviations +- {py:func}`plot_convergence()`: Plot the convergence behaviour of charge density distances and energies +- {py:func}`plot_lattice_constant()`: Plot the energy curve with changing unit cell volume +- {py:func}`plot_dos()`: Plot a general density of states (non-spinpolarized) +- {py:func}`plot_spinpol_dos()`: Plot a general density of states (spinpolarized) +- {py:func}`plot_bands()`: Plot a general bandstructure (non-spinpolarized) +- {py:func}`plot_spinpol_bands()`: Plot a general bandstructure (spinpolarized) +- {py:func}`plot_spectral_function`: Plot a spectral function (colormesh along kpath) + +```{eval-rst} +.. currentmodule:: masci_tools.vis.bokeh_plots +``` + +`bokeh`: +- {py:func}`bokeh_scatter()`: Make a scatterplot for a single set of data +- {py:func}`bokeh_multi_scatter()`: Make a scatterplot for a multiple sets of data +- {py:func}`bokeh_line()`: Make a line plot for multiple sets of data +- {py:func}`bokeh_dos()`: Plot a general density of states (non-spinpolarized) +- {py:func}`bokeh_spinpol_dos()`: Plot a general density of states (spinpolarized) +- {py:func}`bokeh_bands()`: Plot a general bandstructure (non-spinpolarized) +- {py:func}`bokeh_spinpol_bands()`: Plot a general bandstructure (spinpolarized) +- {py:func}`bokeh_spectral_function()`: Plot a spectral function (colormesh along kpath) +- {py:func}`periodic_table_plot()`: Make a interactive plot of data for the periodic table +- {py:func}`plot_lattice_constant()`: Plot the energy curve with changing unit cell volume +- {py:func}`plot_convergence()`: Plot the convergence behaviour of charge density distances and energies +- {py:func}`matrix_plot()`: Plot a grid of rectangles with color scaling and added text + +If you have ideas for new useful and beautiful plotting routines you are welcome to +contribute. Refer to the sections {ref}`devguideplotting` and {ref}`devguideplotdata` for +a guide on how to get started. + +## Providing Data + +Data can be provided to plotting functions in two main ways: + +1. The first arguments and data arguments are given the keys in a mapping, + which should be used. The corresponding mapping is provided via the `data` keyword argument +2. The first arguments and data arguments are given the data that should be plotted against each other. + +The following two code blocks are equivalent in terms of the provided data. + +```python +from masci_tools.vis.plot_methods import multiple_scatterplots +import numpy as np + +x = np.linspace(-10,10,100) +y1 = x**2 +y2 = 20*np.sin(x) + +#The data is split up according to fixed rules that the plot function defines. +#The default behaviour is that a list of lists is interpreted as multiple separate plots +ax = multiple_scatterplots(x, [y1, y2]) +``` + +```python +from masci_tools.vis.plot_methods import multiple_scatterplots +import numpy as np + +x = np.linspace(-10,10,100) +y1 = x**2 +y2 = 20*np.sin(x) +data = {'x': x, 'y1': y1, 'y2': y2} + +ax = multiple_scatterplots('x', ['y1', 'y2'], data=data) +``` + +## Customizing Plots + +```{eval-rst} +.. currentmodule:: masci_tools.vis +``` + +You might want to change the parameters of your plot. From changing the color, +linestyle or shape of the markers there are a million options to tweak. +These can be set by simply passing the keyword arguments with the desired parameters +to the plotting function. The names of these parameters mostly correspond to the +same names as in the plotting library that is used in the plotting function. +However, there are some deviations and also some special keywords that you can use. +We will go over the most important ones in this section accompanied with concrete code +examples. For a reference of the defaults defined in the `masci_tools` library you can +refer to {py:class}`matplotlib_plotter.MatplotlibPlotter` and +{py:class}`bokeh_plotter.BokehPlotter` for a complete reference. + +The most important special keywords are listed below. If there are deviating names for +these in `matplotlib` and `bokeh` plotting functions both names are written in the +order `matplotlib` or `bokeh`: + +- `limits`: This is used to set the bounds of the axis specifically. Provided in form + of a dictionary. For example passing `limits={'x': (-5,5)}` will set the x-axis limits + between `-5` and `5` and `limits={'x': (-5,5), 'y':(0,10)}` will set the y-axis limits + in addition +- `scale`: Used to set the scaling of the axis in the plots. Also provided in form + of a dictionary. For example passing `scale={'x': 'log', 'y': 'log'}` will set both + axis to logarithmic scaling `scale={'y': 'log'}` will only to it for the y-axis +- `lines` or `straight_lines`: Easy way to draw help lines into the plot. Provided in form + of a dictionary. For example passing `lines={'vertical': 0}` will draw a vertical line + at `x=0` `lines={'horizontal': [1,5,10]}` will draw three horizontal lines + at `y=1, 5 or 10` respectively +- `` plot_labels` `` or `` legend_labels` ``: Defines labels for the legend of a plot +- `labels for axis`: Normally called `xlabel` or `ylabel`, but specialized plot routines might have different names +- `title`: Title for the produced plot +- `saving options`: `show=True` call the plotting library specific show routines (default). + For matplotlib you can also specify `saveas='filename'` and `save_plots=True` to save the plot to file + +In the following we will look at examples using the matplotlib plotting functions in +{py:mod}`~masci_tools.vis.plot_methods`. The options are the same for the bokeh +plotting routines in {py:mod}`~masci_tools.vis.bokeh_plots`. + +### Single plots + +We start from the default result of calling the {py:func}`plot_methods.single_scatterplot()` function +with an exponential function. Afterwards we go through examples of modifying this call in +one particular way. All of these can be combined to customize the plot to your desire + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +ax = single_scatterplot(x,y) +``` + +#### Setting limits + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +ax = single_scatterplot(x,y, limits={'x': (-1,1), 'y': (0,4)}) +``` + +#### Modifying the scale of the axis + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +ax = single_scatterplot(x,y, scale={'y': 'log'}) +``` + +#### Setting labels on the axis and a title + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +ax = single_scatterplot(x,y, xlabel='X', ylabel='Y', title='Exponential Growth') +``` + +#### Modifying plot parameters + +See the [matplotlib] documentation for complete references of possible options + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +ax = single_scatterplot(x,y, color='darkblue', linestyle='--', marker=None) +``` + +### Setting user defaults + +If you wish to change some parameters for all the plots you want to do, you can use the +functions {py:func}`plot_methods.set_mpl_plot_defaults()` or +{py:func}`bokeh_plots.set_bokeh_plot_defaults()` for the matplotlib and bokeh plotting +library respectively. These functions accept the same keyword arguments as above and +they will be applied to all the next plots that you do. + +You can reset the changes to the defaults with {py:func}`plot_methods.reset_mpl_plot_defaults()` +or {py:func}`bokeh_plots.reset_bokeh_plot_defaults()` + +:::{note} +You can still override these defaults by simply passing in another value for the +parameter you wish to overwrite in the call to a plotting function +::: + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import single_scatterplot, set_mpl_plot_defaults +import numpy as np + +x = np.linspace(-10, 10, 100) +y = np.exp(x) + +set_mpl_plot_defaults(color='darkblue', linestyle='--', marker=None) + +ax = single_scatterplot(x,y, scale={'y': 'log'}) +``` + +Resetting defaults: +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import reset_mpl_plot_defaults +reset_mpl_plot_defaults() +``` +### Multiple plots + +Many plotting routines accept multiple sets of data to plot. An example of this is the +{py:func}`plot_methods.multiple_scatterplots()` function. The usage of these is essentially +the same. However, some parameters can be changed for each data set to plot. These +include but are not limited to `linestyle`, `linewidth`, `marker`, `markersize` and `color`. +These parameters can either be set to a single value applying it to all data sets, or can +be specified for some/all data sets with unspecified values being replaced with the current +defaults. This second way can be done in two ways (Both of the below examples have the same +effect): + +1. List of values (`None` for unspecified values) Example: `linestyle=['-', None, '--']` +2. Dictionary with integer indices Example: `linestyle={0:'-', 2:'--'}` + +:::{warning} +Specifying parameters for multiple data sets is only valid for the parameters passed +into the function. Setting defaults with values for multiple data sets is not supported +::: + +#### Default plot + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import multiple_scatterplots +import numpy as np + +x = np.linspace(-1,1,100) +y = np.exp(x) +y2 = x**2 +y3 = np.sin(x) + +ax = multiple_scatterplots([x, x, x], [y, y2, y3]) +``` + +#### Changing parameters on all plots + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import multiple_scatterplots +import numpy as np + +x = np.linspace(-1,1,100) +y = np.exp(x) +y2 = x**2 +y3 = np.sin(x) + +ax = multiple_scatterplots([x, x, x], [y, y2, y3], linestyle='--', marker=None) +``` + +#### Changing parameters on specific plots + +```{code-cell} ipython3 +from masci_tools.vis.plot_methods import multiple_scatterplots +import numpy as np + +x = np.linspace(-1,1,100) +y = np.exp(x) +y2 = x**2 +y3 = np.sin(x) + +ax = multiple_scatterplots([x, x, x], [y, y2, y3], + linestyle='--', + marker=None, + color=['darkgreen', None, 'darkred'], + linewidth={0: 10}) +``` + +[bokeh]: https://docs.bokeh.org/en/latest/index.html +[matplotlib]: https://matplotlib.org/stable/index.html diff --git a/docs/source/user_guide/plotting.rst b/docs/source/user_guide/plotting.rst deleted file mode 100644 index 52201c054..000000000 --- a/docs/source/user_guide/plotting.rst +++ /dev/null @@ -1,297 +0,0 @@ -.. _plotting: - -General Plotting routines -++++++++++++++++++++++++++ - -.. _matplotlib: https://matplotlib.org/stable/index.html -.. _bokeh: https://docs.bokeh.org/en/latest/index.html - -The plotting of data is always a common task that needs to be performed. However, there is a lot of variation in how someone might want plots to look or be arranged. Some plots might also need to be interactive to be of a real use. - -For these reasons the ``masci_tools`` library provides utility for general plotting and template functions for common plots made when working with DFT methods. There are two plotting backends available: - - - :`matplotlib`_: Mainly used for non-interactive plots - - :`bokeh`_: Mainly used for interactive plots - -Available Routines -------------------- - -For both of these there are a lot of plotting routines available (both general or specific to a problem). All of these routines will return the used ``Axes`` object in the case of matplotlib or the ``figure`` produced by bokeh for custom modifications. - - - `common` (Can be used for both backends): - - :py:func:`~masci_tools.vis.common.scatter()`: Make a scatterplot with varying size and color of the points for multiple sets of data - - :py:func:`~masci_tools.vis.common.line()`: Make a lineplot with multiple sets of data - - :py:func:`~masci_tools.vis.common.dos()`: Plot a general density of states (non-spinpolarized) - - :py:func:`~masci_tools.vis.common.spinpol_dos()`: Plot a general density of states (spinpolarized) - - :py:func:`~masci_tools.vis.common.bands()`: Plot a general bandstructure (non-spinpolarized) - - :py:func:`~masci_tools.vis.common.spinpol_bands()`: Plot a general bandstructure (spinpolarized) - - `matplotlib`: - - :py:func:`~masci_tools.vis.plot_methods.single_scatterplot()`: Make a scatterplot with lines for a single set of data - - :py:func:`~masci_tools.vis.plot_methods.multiple_scatterplots()`: Make a scatterplot with lines for multiple sets of data - - :py:func:`~masci_tools.vis.plot_methods.multi_scatter_plot()`: Make a scatterplot with varying size and color of the points for multiple sets of data - - :py:func:`~masci_tools.vis.plot_methods.colormesh_plot()`: Make 2D plot with the data represented as color - - :py:func:`~masci_tools.vis.plot_methods.waterfall_plot()`: Make 3D plot with the `scatter3D` function of matplotlib - - :py:func:`~masci_tools.vis.plot_methods.surface_plot()`: Make 3D plot with the `plot_surface` function of matplotlib - - :py:func:`~masci_tools.vis.plot_methods.multiplot_moved()`: Plot multiple sets of data above each other with a configurable shift - - :py:func:`~masci_tools.vis.plot_methods.histogram()`: Make a histogram plot - - :py:func:`~masci_tools.vis.plot_methods.barchart()`: Make a barchart plot - - :py:func:`~masci_tools.vis.plot_methods.multiaxis_scatterplot()`: Make a plot containing multiple sets of data distributed over multiple subplots in a grid - - :py:func:`~masci_tools.vis.plot_methods.plot_convex_hull2d()`: Make a 2D plot of a convex hull - - :py:func:`~masci_tools.vis.plot_methods.plot_residuen()`: Make a residual plot for given real and fit data. Can also produce a histogram of the deviations - - :py:func:`~masci_tools.vis.plot_methods.plot_convergence_results()`: Plot the convergence behaviour of charge density distances and energies of a single calculation - - :py:func:`~masci_tools.vis.plot_methods.plot_convergence_results_m()`: Plot the convergence behaviour of charge density distances and energies of multiple calculations - - :py:func:`~masci_tools.vis.plot_methods.plot_lattice_constant()`: Plot the energy curve with changing unit cell volume - - :py:func:`~masci_tools.vis.plot_methods.plot_dos()`: Plot a general density of states (non-spinpolarized) - - :py:func:`~masci_tools.vis.plot_methods.plot_spinpol_dos()`: Plot a general density of states (spinpolarized) - - :py:func:`~masci_tools.vis.plot_methods.plot_bands()`: Plot a general bandstructure (non-spinpolarized) - - :py:func:`~masci_tools.vis.plot_methods.plot_spinpol_bands()`: Plot a general bandstructure (spinpolarized) - - `bokeh`: - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_scatter()`: Make a scatterplot for a single set of data - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_multi_scatter()`: Make a scatterplot for a multiple sets of data - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_line()`: Make a line plot for multiple sets of data - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_dos()`: Plot a general density of states (non-spinpolarized) - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_spinpol_dos()`: Plot a general density of states (spinpolarized) - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_bands()`: Plot a general bandstructure (non-spinpolarized) - - :py:func:`~masci_tools.vis.bokeh_plots.bokeh_spinpol_bands()`: Plot a general bandstructure (spinpolarized) - - :py:func:`~masci_tools.vis.bokeh_plots.periodic_table_plot()`: Make a interactive plot of data for the periodic table - -If you have ideas for new useful and beautiful plotting routines you are welcome to contribute. Refer to the sections :ref:`devguideplotting` and :ref:`devguideplotdata` for a guide on how to get started. - -Providing Data --------------- - -Data can be provided to plotting functions in two main ways: - - 1. The first arguments and data arguments are given the keys in a mapping, which should be used. The corresponding mapping is provided via the ``data`` keyword argument - 2. The first arguments and data arguments are given the data that should be plotted against each other. - -The following two code blocks are equivalent in terms of the provided data. - -.. code-block:: - - from masci_tools.vis.plot_methods import multiple_scatterplots - import numpy as np - - x = np.linspace(-10,10,100) - y1 = x**2 - y2 = 20*np.sin(x) - - #The data is split up according to fixed rules that the plot function defines. - #The default behaviour is that a list of lists is interpreted as multiple separate plots - ax = multiple_scatterplots(x, [y1, y2]) - -.. code-block:: - - from masci_tools.vis.plot_methods import multiple_scatterplots - import numpy as np - - x = np.linspace(-10,10,100) - y1 = x**2 - y2 = 20*np.sin(x) - data = {'x': x, 'y1': y1, 'y2': y2} - - ax = multiple_scatterplots('x', ['y1', 'y2'], data=data) - -Customizing Plots ------------------- - -You might want to change the parameters of your plot. From changing the color, linestyle or shape of the markers there are a million options to tweak. - -These can be set by simply passing the keyword arguments with the desired parameters to the plotting function. The names of these parameters mostly correspond to the same names as in the plotting library that is used in the plotting function. However, there are some deviations and also some special keywords that you can use. We will go over the most important ones in this section accompanied with concrete code examples. For a reference of the defaults defined in the ``masci_tools`` library you can refer to :py:class:`~masci_tools.vis.matplotlib_plotter.MatplotlibPlotter` and :py:class:`~masci_tools.vis.bokeh_plotter.BokehPlotter` for a complete reference. - -The most important special keywords are listed below. If there are deviating names for these in ``matplotlib`` and ``bokeh`` plotting functions both names are written in the order ``matplotlib or bokeh``: - - - :limits: This is used to set the bounds of the axis specifically. Provided in form of a dictionary. For example passing ``limits={'x': (-5,5)}`` will set the x-axis limits between ``-5`` and ``5`` and ``limits={'x': (-5,5), 'y':(0,10)}`` will set the y-axis limits in addition - - :scale: Used to set the scaling of the axis in the plots. Also provided in form of a dictionary. For example passing ``scale={'x': 'log', 'y': 'log'}`` will set both axis to logarithmic scaling ``scale={'y': 'log'}`` will only to it for the y-axis - - :lines or straight_lines: Easy way to draw help lines into the plot. Provided in form of a dictionary. For example passing ``lines={'vertical': 0}`` will draw a vertical line at ``x=0`` ``lines={'horizontal': [1,5,10]}`` will draw three horizontal lines at ``y=1, 5 or 10`` respectively - - :plot_labels or legend_labels: Defines labels for the legend of a plot - - :labels for axis: Normally called ``xlabel`` or ``ylabel``, but specialized plot routines might have different names - - :title: Title for the produced plot - - :saving options: ``show=True`` call the plotting library specific show routines (default). For matplotlib you can also specify ``saveas='filename'`` and ``save_plots=True`` to save the plot to file - -In the following we will look at examples using the matplotlib plotting functions in :py:mod:`~masci_tools.vis.plot_methods`. The options are the same for the bokeh plotting routines in :py:mod:`~masci_tools.vis.bokeh_plots`. - -Single plots -^^^^^^^^^^^^^ - -We start from the default result of calling the :py:func:`~masci_tools.vis.plot_methods.single_scatterplot()` function with an exponential function. Afterwards we go through examples of modifying this call in one particular way. All of these can be combined to customize the plot to your desire - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - ax = single_scatterplot(x,y) - -.. image:: ../images/scatterplot_standard.png - :width: 100% - :align: center - -Setting limits -"""""""""""""""" - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - ax = single_scatterplot(x,y, limits={'x': (-1,1), 'y': (0,4)}) - -.. image:: ../images/scatterplot_limits.png - :width: 100% - :align: center - -Modifying the scale of the axis -""""""""""""""""""""""""""""""""" - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - ax = single_scatterplot(x,y, scale={'y': 'log'}) - -.. image:: ../images/scatterplot_scale.png - :width: 100% - :align: center - -Setting labels on the axis and a title -""""""""""""""""""""""""""""""""""""""" - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - ax = single_scatterplot(x,y, xlabel='X', ylabel='Y', title='Exponential Growth') - -.. image:: ../images/scatterplot_labels.png - :width: 100% - :align: center - -Modifying plot parameters -"""""""""""""""""""""""""" - -See the `matplotlib`_ documentation for complete references of possible options - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - ax = single_scatterplot(x,y, color='darkblue', linestyle='--', marker=None) - -.. image:: ../images/scatterplot_params.png - :width: 100% - :align: center - -Setting user defaults -^^^^^^^^^^^^^^^^^^^^^^ - -If you wish to change some parameters for all the plots you want to do, you can use the functions :py:func:`~masci_tools.vis.plot_methods.set_mpl_plot_defaults()` or :py:func:`~masci_tools.vis.bokeh_plots.set_bokeh_plot_defaults()` for the matplotlib and bokeh plotting library respectively. These functions accept the same keyword arguments as above and they will be applied to all the next plots that you do. - -You can reset the changes to the defaults with :py:func:`~masci_tools.vis.plot_methods.reset_mpl_plot_defaults()` or :py:func:`~masci_tools.vis.bokeh_plots.reset_bokeh_plot_defaults()` - -.. note:: - You can still override these defaults by simply passing in another value for the parameter you wish to overwrite in the call to a plotting function - -.. code-block:: python - - from masci_tools.vis.plot_methods import single_scatterplot, set_mpl_plot_defaults - import numpy as np - - x = np.linspace(-10, 10, 100) - y = np.exp(x) - - set_mpl_plot_defaults(color='darkblue', linestyle='--', marker=None) - - ax = single_scatterplot(x,y, scale={'y': 'log'}) - -.. image:: ../images/scatterplot_defaults.png - :width: 100% - :align: center - -Multiple plots -^^^^^^^^^^^^^^^ - -Many plotting routines accept multiple sets of data to plot. An example of this is the :py:func:`~masci_tools.vis.plot_methods.multiple_scatterplots()` function. The usage of these is essentially the same. However, some parameters can be changed for each data set to plot. These include but are not limited to ``linestyle``, ``linewidth``, ``marker``, ``markersize`` and ``color``. These parameters can either be set to a single value applying it to all data sets, or can be specified for some/all data sets with unspecified values being replaced with the current defaults. This second way can be done in two ways (Both of the below examples have the same effect): - - 1. List of values (``None`` for unspecified values) Example: ``linestyle=['-', None, '--']`` - 2. Dictionary with integer indices Example: ``linestyle={0:'-', 2:'--'}`` - -.. warning:: - Specifying parameters for multiple data sets is only valid for the parameters passed into the function. Setting defaults with values for multiple data sets is not supported - -Default plot -""""""""""""" -.. code-block:: python - - from masci_tools.vis.plot_methods import multiple_scatterplots - import numpy as np - - x = np.linspace(-1,1,100) - y = np.exp(x) - y2 = x**2 - y3 = np.sin(x) - - ax = multiple_scatterplots([x, x, x], [y, y2, y3]) - -.. image:: ../images/scatter_multi.png - :width: 100% - :align: center - - -Changing parameters on all plots -"""""""""""""""""""""""""""""""""""""""" -.. code-block:: python - - from masci_tools.vis.plot_methods import multiple_scatterplots - import numpy as np - - x = np.linspace(-1,1,100) - y = np.exp(x) - y2 = x**2 - y3 = np.sin(x) - - ax = multiple_scatterplots([x, x, x], [y, y2, y3], linestyle='--', marker=None) - -.. image:: ../images/scatter_multi_global_params.png - :width: 100% - :align: center - -Changing parameters on specific plots -""""""""""""""""""""""""""""""""""""""""""""" -.. code-block:: python - - from masci_tools.vis.plot_methods import multiple_scatterplots - import numpy as np - - x = np.linspace(-1,1,100) - y = np.exp(x) - y2 = x**2 - y3 = np.sin(x) - - ax = multiple_scatterplots([x, x, x], [y, y2, y3], - linestyle='--', - marker=None, - color=['darkgreen', None, 'darkred'], - linewidth={0: 10}) - -.. image:: ../images/scatter_multi_specific_params.png - :width: 100% - :align: center diff --git a/masci_tools/__init__.py b/masci_tools/__init__.py index 3b232caf3..40e11049a 100644 --- a/masci_tools/__init__.py +++ b/masci_tools/__init__.py @@ -21,7 +21,16 @@ __copyright__ = ('Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. ' 'All rights reserved.') __license__ = 'MIT license, see LICENSE.txt file.' -__version__ = '0.10.1' +__version__ = '0.11.0' __authors__ = 'The JuDFT team. Also see AUTHORS.txt file.' logging.getLogger(__name__).addHandler(logging.NullHandler()) + + +def load_ipython_extension(ipython): + """ + Load ipython extensions in this package + """ + from masci_tools.util.ipython import register_formatters + + register_formatters(ipython) diff --git a/masci_tools/io/common_functions.py b/masci_tools/io/common_functions.py index 91b529927..b078b5459 100644 --- a/masci_tools/io/common_functions.py +++ b/masci_tools/io/common_functions.py @@ -22,6 +22,10 @@ from typing import TypeAlias else: from typing_extensions import TypeAlias +try: + from typing import Literal +except ImportError: + from typing_extensions import Literal #type:ignore[misc] import numpy as np from collections.abc import Sequence from masci_tools.util.typing import FileLike @@ -670,3 +674,40 @@ def fac(n: int) -> int: if n < 2: return 1 return n * fac(n - 1) + + +def get_spin_rotation(alpha: float, beta: float) -> np.ndarray: + """ + Get matrix to rotate the spin frame by the given angles alpha/beta + + :param alpha: angle in radians + :param beta: angle in radians + """ + return np.array([[np.exp(-1j * alpha / 2.0) * np.cos(beta / 2), + np.exp(-1j * alpha / 2.0) * np.sin(beta / 2)], + [-np.exp(1j * alpha / 2.0) * np.sin(beta / 2), + np.exp(1j * alpha / 2.0) * np.cos(beta / 2)]]) + + +def get_pauli_matrix(direction: Literal['x', 'y', 'z'], alpha: float = 0.0, beta: float = 0.0) -> np.ndarray: + """ + Get the pauli matrix with additional rotation applied + + :param direction: str (x,y or z) for which pauli matrix to return + :param alpha: angle in radians + :param beta: angle in radians + """ + if direction == 'x': + sigma = np.array([[0, 1], [1, 0]], dtype=complex) + elif direction == 'y': + sigma = np.array([[0, -1j], [1j, 0]], dtype=complex) + elif direction == 'z': + sigma = np.array([[1, 0], [0, -1]], dtype=complex) + else: + raise ValueError(f'Invalid value {direction} for direction argument') + + if abs(alpha) > 1e-12 or abs(beta) > 1e-12: + rot = get_spin_rotation(alpha, beta) + sigma = rot.T.conj() @ sigma @ rot + + return sigma diff --git a/masci_tools/io/fleur_inpgen.py b/masci_tools/io/fleur_inpgen.py index 16f8a7048..1ee56a9af 100644 --- a/masci_tools/io/fleur_inpgen.py +++ b/masci_tools/io/fleur_inpgen.py @@ -373,8 +373,8 @@ def write_inpgen_file(cell: np.ndarray | list[list[float]], inpgen_file_content_str = ''.join(inpgen_file_content) if not return_contents: - if isinstance(file, io.IOBase): - file.write(inpgen_file_content_str) + if getattr(file, 'write', None) is not None: + file.write(inpgen_file_content_str) #type: ignore[union-attr] else: with open(file, 'w', encoding='utf-8') as inpfile: #type:ignore[arg-type] inpfile.write(inpgen_file_content_str) diff --git a/masci_tools/io/fleur_xml.py b/masci_tools/io/fleur_xml.py index 5c5a22153..a6a1edeb2 100644 --- a/masci_tools/io/fleur_xml.py +++ b/masci_tools/io/fleur_xml.py @@ -61,6 +61,13 @@ def load_inpxml(inpxmlfile: XMLFileLike, base_url = os.fspath(base_url) xml_parse_func = partial(xml_parse_func, base_url=base_url) + #If the XML text is passed in as a string the XML parser + #will complain since the XML declaration with encoding + #options is contained in the string. We reencode it as utf-8 here + #Since we do not expect fragments of a file here we should be fine + if isinstance(inpxmlfile, str): + inpxmlfile = inpxmlfile.encode('utf-8') + if isinstance(inpxmlfile, etree._ElementTree): xmltree = inpxmlfile else: @@ -144,6 +151,13 @@ def load_outxml_and_check_for_broken_xml( base_url = os.fspath(base_url) xml_parse_func = partial(xml_parse_func, base_url=base_url) + #If the XML text is passed in as a string the XML parser + #will complain since the XML declaration with encoding + #options is contained in the string. We reencode it as utf-8 here + #Since we do not expect fragments of a file here we should be fine + if isinstance(outxmlfile, str): + outxmlfile = outxmlfile.encode('utf-8') + outfile_broken = False if isinstance(outxmlfile, etree._ElementTree): diff --git a/masci_tools/io/fleurxmlmodifier.py b/masci_tools/io/fleurxmlmodifier.py index d9152fe4b..de08d7c06 100644 --- a/masci_tools/io/fleurxmlmodifier.py +++ b/masci_tools/io/fleurxmlmodifier.py @@ -14,6 +14,11 @@ of fleur in a robust way. Essentially a low-level version of the FleurinpModifier in aiida_fleur. + +.. note:: + The docstrings for the setter methods are generated from their actual implementations + in the :py:mod:`~masci_tools.util.xml` modules via a pre-commit hook. Changes in the docstrings + here will be overwritten """ from __future__ import annotations @@ -25,6 +30,7 @@ from masci_tools.util.xml.collect_xml_setters import XPATH_SETTERS, SCHEMA_DICT_SETTERS, NMMPMAT_SETTERS from masci_tools.util.xml.common_functions import clear_xml +from masci_tools.util.schema_dict_util import ensure_relaxation_xinclude from masci_tools.io.fleur_xml import load_inpxml from masci_tools.util.typing import XMLFileLike, FileLike from pathlib import Path @@ -73,7 +79,7 @@ class FleurXMLModifier: #fmode.undo(revert_all=True) #To apply the changes to an input file use the modify_xmlfile method - new_xmltree = fmode.modify_xmlfile('/path/to/input/file/inp.xml') + new_xmltree, additional_files = fmode.modify_xmlfile('/path/to/input/file/inp.xml') """ @@ -81,7 +87,7 @@ class FleurXMLModifier: _schema_dict_functions: dict[str, Callable] = SCHEMA_DICT_SETTERS _nmmpmat_functions: dict[str, Callable] = NMMPMAT_SETTERS - _extra_functions: dict[str, dict[Literal['xpath', 'schema_dict', 'nmmpmat'], Callable]] = {} + _extra_functions: dict[Literal['xpath', 'schema_dict', 'nmmpmat'], dict[str, Callable]] = {} def __new__(cls, validate_signatures=True): @@ -333,7 +339,7 @@ def changes(self) -> list[ModifierTask]: def modify_xmlfile(self, original_inpxmlfile: XMLFileLike, original_nmmp_file: FileLike | list[str] | None = None, - validate_changes: bool = True) -> tuple[etree._ElementTree, list[str]] | etree._ElementTree: + validate_changes: bool = True) -> tuple[etree._ElementTree, dict[str, str]]: """ Applies the registered modifications to a given inputfile @@ -346,10 +352,12 @@ def modify_xmlfile(self, :returns: a modified xmltree and if existent a modified density matrix file """ - original_xmltree, _ = load_inpxml(original_inpxmlfile) + original_xmltree, schema_dict = load_inpxml(original_inpxmlfile) if original_nmmp_file is not None: - if isinstance(original_nmmp_file, (str, Path)): + if isinstance(original_nmmp_file, str) and not Path(original_nmmp_file).is_file(): + original_nmmp_lines = original_nmmp_file.split('\n') + elif isinstance(original_nmmp_file, (str, Path)): with open(original_nmmp_file, encoding='utf-8') as n_mmp_file: original_nmmp_lines = n_mmp_file.read().split('\n') else: @@ -362,24 +370,34 @@ def modify_xmlfile(self, self._tasks, validate_changes=validate_changes) - if new_nmmp_lines is None: - return new_xmltree - return new_xmltree, new_nmmp_lines + ensure_relaxation_xinclude(new_xmltree, schema_dict) + etree.indent(new_xmltree) + + additional_files = {} + if new_nmmp_lines is not None: + additional_files['n_mmp_mat'] = '\n'.join(new_nmmp_lines) + return new_xmltree, additional_files def set_inpchanges(self, *args: Any, **kwargs: Any) -> None: """ Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_inpchanges()` to the list of tasks that will be done on the xmltree. - :param changes: a dictionary with changes + This method sets all the attribute and texts provided in the change_dict. + + The first occurrence of the attribute/tag is set + + :param changes: dictionary {attrib_name : value} with all the wanted changes. :param path_spec: dict, with ggf. necessary further specifications for the path of the attribute An example of changes:: - changes = {'itmax' : 1, - 'l_noco': True, - 'ctail': False, - 'l_ss': True} + changes = { + 'itmax' : 1, + 'l_noco': True, + 'ctail': False, + 'l_ss': True + } """ if 'change_dict' in kwargs: warnings.warn('The argument change_dict is deprecated. Use changes instead', DeprecationWarning) @@ -392,12 +410,17 @@ def shift_value(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.shift_value()` to the list of tasks that will be done on the xmltree. + Shifts numerical values of attributes directly in the inp.xml file. + + The first occurrence of the attribute is shifted + :param changes: a python dictionary with the keys to shift and the shift values. :param mode: str (either `rel`/`relative` or `abs`/`absolute`). `rel`/`relative` multiplies the old value with the given value `abs`/`absolute` adds the old value and the given value :param path_spec: dict, with ggf. necessary further specifications for the path of the attribute + An example of changes:: changes = {'itmax' : 1, 'dVac': -0.123} @@ -413,12 +436,20 @@ def set_species(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_species()` to the list of tasks that will be done on the xmltree. + Method to set parameters of a species tag of the fleur inp.xml file. + :param species_name: string, name of the specie you want to change Can be name of the species, 'all' or 'all-' (sets species with the string in the species name) :param changes: a python dict specifying what you want to change. + :param create: bool, if species does not exist create it and all subtags? :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + :raises ValueError: if species name is non existent in inp.xml and should not be created. + also if other given tags are garbage. (errors from eval_xpath() methods) + + :return xmltree: xml etree of the new inp.xml + **changes** is a python dictionary containing dictionaries that specify attributes to be set inside the certain specie. For example, if one wants to set a MT radius it can be done via:: @@ -445,9 +476,12 @@ def set_species_label(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_species_label()` to the list of tasks that will be done on the xmltree. + This method calls :func:`~masci_tools.util.xml.xml_setters_names.set_species()` + method for a certain atom species that corresponds to an atom with a given label + :param atom_label: string, a label of the atom which specie will be changed. 'all' to change all the species :param changes: a python dict specifying what you want to change. - + :param create: bool, if species does not exist create it and all subtags? """ if 'attributedict' in kwargs: warnings.warn('The argument attributedict is deprecated. Use changes instead', DeprecationWarning) @@ -460,8 +494,12 @@ def clone_species(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.clone_species()` to the list of tasks that will be done on the xmltree. + Method to create a new species from an existing one with evtl. modifications + + For reference of the changes dictionary look at :py:func:`set_species()` + :param species_name: string, name of the specie you want to clone - Has to correspond to one single species (no 'all'/'all-') + Has to correspond to one single species (no 'all'/'all-') :param new_name: new name of the cloned species :param changes: a optional python dict specifying what you want to change. """ @@ -473,14 +511,16 @@ def switch_species(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.switch_species()` to the list of tasks that will be done on the xmltree. + Method to switch the species of an atom group of the fleur inp.xml file. + :param new_species_name: name of the species to switch to :param position: position of an atom group to be changed. If equals to 'all', all species will be changed :param species: atom groups, corresponding to the given species will be changed :param clone: if True and the new species name does not exist and it corresponds to changing - from one species the species will be cloned with :py:func:`clone_species()` + from one species the species will be cloned with :py:func:`clone_species()` :param changes: changes to do if the species is cloned :param filters: Dict specifying constraints to apply on the xpath. - See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details` + See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details """ self._validate_arguments('switch_species', args, kwargs) self._tasks.append(ModifierTask('switch_species', args, kwargs)) @@ -490,10 +530,13 @@ def switch_species_label(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.switch_species_label()` to the list of tasks that will be done on the xmltree. + Method to switch the species of an atom group of the fleur inp.xml file based on a label + of a contained atom + :param atom_label: string, a label of the atom which group will be changed. 'all' to change all the groups :param new_species_name: name of the species to switch to :param clone: if True and the new species name does not exist and it corresponds to changing - from one species the species will be cloned with :py:func:`clone_species()` + from one species the species will be cloned with :py:func:`clone_species()` :param changes: changes to do if the species is cloned """ self._validate_arguments('switch_species_label', args, kwargs) @@ -504,17 +547,19 @@ def shift_value_species_label(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.shift_value_species_label()` to the list of tasks that will be done on the xmltree. + Shifts the value of an attribute on a species by label + if atom_label contains 'all' then applies to all species + :param atom_label: string, a label of the atom which specie will be changed. 'all' if set up all species :param attribute_name: name of the attribute to change :param number_to_add: value to add or to multiply by :param mode: str (either `rel`/`relative` or `abs`/`absolute`). - `rel`/`relative` multiplies the old value with `number_to_add` - `abs`/`absolute` adds the old value and `number_to_add` + `rel`/`relative` multiplies the old value with `number_to_add` + `abs`/`absolute` adds the old value and `number_to_add` Kwargs if the attribute_name does not correspond to a unique path: :param contains: str, this string has to be in the final path :param not_contains: str, this string has to NOT be in the final path - """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use attribute_name instead', DeprecationWarning) @@ -530,18 +575,20 @@ def set_atomgroup(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_atomgroup()` to the list of tasks that will be done on the xmltree. + Method to set parameters of an atom group of the fleur inp.xml file. + :param changes: a python dict specifying what you want to change. :param position: position of an atom group to be changed. If equals to 'all', all species will be changed :param species: atom groups, corresponding to the given species will be changed :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + **changes** is a python dictionary containing dictionaries that specify attributes to be set inside the certain specie. For example, if one wants to set a beta noco parameter it can be done via:: 'changes': {'nocoParams': {'beta': val}} - """ if 'attributedict' in kwargs: warnings.warn('The argument attributedict is deprecated. Use changes instead', DeprecationWarning) @@ -557,15 +604,18 @@ def set_atomgroup_label(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_atomgroup_label()` to the list of tasks that will be done on the xmltree. + This method calls :func:`~masci_tools.util.xml.xml_setters_names.set_atomgroup()` + method for a certain atom species that corresponds to an atom with a given label. + :param atom_label: string, a label of the atom which specie will be changed. 'all' to change all the species :param changes: a python dict specifying what you want to change. + **changes** is a python dictionary containing dictionaries that specify attributes to be set inside the certain specie. For example, if one wants to set a beta noco parameter it can be done via:: 'changes': {'nocoParams': {'beta': val}} - """ if 'attributedict' in kwargs: warnings.warn('The argument attributedict is deprecated. Use changes instead', DeprecationWarning) @@ -581,15 +631,19 @@ def create_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.create_tag()` to the list of tasks that will be done on the xmltree. - :param tag: str of the tag to create or etree Element with the same name + This method creates a tag with a uniquely identified xpath under the nodes of its parent. + If there are no nodes evaluated the subtags can be created with `create_parents=True` + + The tag is always inserted in the correct place if a order is enforced by the schema + + :param tag: str of the tag to create or etree Element or string representing the XML element with the same name to insert :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation + :param filters: Dict specifying constraints to apply on the xpath. + See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details :param create_parents: bool optional (default False), if True and the given xpath has no results the the parent tags are created recursively :param occurrences: int or list of int. Which occurrence of the parent nodes to create a tag. By default all nodes are used. - :param filters: Dict specifying constraints to apply on the xpath. - See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - Kwargs: :param contains: str, this string has to be in the final path @@ -603,13 +657,14 @@ def delete_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.delete_tag()` to the list of tasks that will be done on the xmltree. + This method deletes a tag with a uniquely identified xpath. + :param tag: str of the tag to delete :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param occurrences: int or list of int. Which occurrence of the parent nodes to delete a tag. - By default all nodes are used. :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param occurrences: int or list of int. Which occurrence of the parent nodes to delete a tag. + By default all nodes are used. Kwargs: :param contains: str, this string has to be in the final path @@ -623,13 +678,14 @@ def delete_att(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.delete_att()` to the list of tasks that will be done on the xmltree. + This method deletes a attribute with a uniquely identified xpath. + :param name: str of the attribute to delete :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param occurrences: int or list of int. Which occurrence of the parent nodes to delete a attribute. - By default all nodes are used. :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param occurrences: int or list of int. Which occurrence of the parent nodes to delete a attribute. + By default all nodes are used. Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed @@ -649,14 +705,15 @@ def replace_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.replace_tag()` to the list of tasks that will be done on the xmltree. + This method deletes a tag with a uniquely identified xpath. + :param tag: str of the tag to replace - :param element: a new tag + :param element: etree Element or string representing the XML element to replace the tag :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param occurrences: int or list of int. Which occurrence of the parent nodes to replace a tag. - By default all nodes are used. :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param occurrences: int or list of int. Which occurrence of the parent nodes to replace a tag. + By default all nodes are used. Kwargs: :param contains: str, this string has to be in the final path @@ -673,20 +730,30 @@ def set_complex_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_complex_tag()` to the list of tasks that will be done on the xmltree. + Function to correctly set tags/attributes for a given tag. + Goes through the attributedict and decides based on the schema_dict, how the corresponding + key has to be handled. + The tag is specified via its name and evtl. further specification + + Supports: + + - attributes + - tags with text only + - simple tags, i.e. only attributes (can be optional single/multiple) + - complex tags, will recursively create/modify them + :param tag_name: name of the tag to set :param changes: Keys in the dictionary correspond to names of tags and the values are the modifications to do on this tag (attributename, subdict with changes to the subtag, ...) :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param create: bool optional (default False), if True and the path, where the complex tag is - set does not exist it is created :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param create: bool optional (default False), if True and the path, where the complex tag is + set does not exist it is created Kwargs: :param contains: str, this string has to be in the final path :param not_contains: str, this string has to NOT be in the final path - """ self._validate_arguments('set_complex_tag', args, kwargs) self._tasks.append(ModifierTask('set_complex_tag', args, kwargs)) @@ -696,15 +763,19 @@ def set_simple_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_simple_tag()` to the list of tasks that will be done on the xmltree. + Sets one or multiple `simple` tag(s) in an xmltree. A simple tag can only hold attributes and has no + subtags. The tag is specified by its name and further specification + If the tag can occur multiple times all existing tags are DELETED and new ones are written. + If the tag only occurs once it will automatically be created if its missing. + :param tag_name: str name of the tag to modify/set :param changes: list of dicts or dict with the changes. Elements in list describe multiple tags. Keys in the dictionary correspond to {'attributename': attributevalue} :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param create_parents: bool optional (default False), if True and the path, where the simple tags are - set does not exist it is created :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param create_parents: bool optional (default False), if True and the path, where the simple tags are + set does not exist it is created Kwargs: :param contains: str, this string has to be in the final path @@ -718,19 +789,24 @@ def set_text(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_text()` to the list of tasks that will be done on the xmltree. + Sets the text on tags in a xmltree to a given value, specified by the name of the tag and + further specifications. By default the text will be set on all nodes returned for the specified xpath. + If there are no nodes under the specified xpath a tag can be created with `create=True`. + The text values are converted automatically according to the types + with :py:func:`~masci_tools.util.xml.converters.convert_to_xml()` if they + are not `str` already. + :param tag_name: str name of the tag, where the text should be set :param text: value or list of values to set :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. - :param create: bool optional (default False), if True the tag is created if is missing :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. + :param create: bool optional (default False), if True the tag is created if is missing Kwargs: :param contains: str, this string has to be in the final path :param not_contains: str, this string has to NOT be in the final path - """ self._validate_arguments('set_text', args, kwargs) self._tasks.append(ModifierTask('set_text', args, kwargs)) @@ -740,18 +816,23 @@ def set_first_text(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_first_text()` to the list of tasks that will be done on the xmltree. + Sets the text the first occurrence of a tag in a xmltree to a given value, specified by the name of the tag and + further specifications. By default the text will be set on all nodes returned for the specified xpath. + If there are no nodes under the specified xpath a tag can be created with `create=True`. + The text values are converted automatically according to the types + with :py:func:`~masci_tools.util.xml.converters.convert_to_xml()` if they + are not `str` already. + :param tag_name: str name of the tag, where the text should be set :param text: value or list of values to set :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param create: bool optional (default False), if True the tag is created if is missing :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param create: bool optional (default False), if True the tag is created if is missing Kwargs: :param contains: str, this string has to be in the final path :param not_contains: str, this string has to NOT be in the final path - """ self._validate_arguments('set_first_text', args, kwargs) self._tasks.append(ModifierTask('set_first_text', args, kwargs)) @@ -761,14 +842,20 @@ def set_attrib_value(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_attrib_value()` to the list of tasks that will be done on the xmltree. + Sets an attribute in a xmltree to a given value, specified by its name and further + specifications. + If there are no nodes under the specified xpath a tag can be created with `create=True`. + The attribute values are converted automatically according to the types of the attribute + with :py:func:`~masci_tools.util.xml.converters.convert_to_xml()` if they + are not `str` already. + :param name: the attribute name to set :param value: value or list of values to set :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. - :param create: bool optional (default False), if True the tag is created if is missing :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. + :param create: bool optional (default False), if True the tag is created if is missing Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed @@ -776,7 +863,6 @@ def set_attrib_value(self, *args: Any, **kwargs: Any) -> None: :param not_contains: str, this string has to NOT be in the final path :param exclude: list of str, here specific types of attributes can be excluded valid values are: settable, settable_contains, other - """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use name instead', DeprecationWarning) @@ -792,13 +878,19 @@ def set_first_attrib_value(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_first_attrib_value()` to the list of tasks that will be done on the xmltree. + Sets the first occurrence of an attribute in a xmltree to a given value, specified by its name and further + specifications. + If there are no nodes under the specified xpath a tag can be created with `create=True`. + The attribute values are converted automatically according to the types of the attribute + with :py:func:`~masci_tools.util.xml.converters.convert_to_xml()` if they + are not `str` already. + :param name: the attribute name to set :param value: value or list of values to set :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param create: bool optional (default False), if True the tag is created if is missing :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param create: bool optional (default False), if True the tag is created if is missing Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed @@ -806,7 +898,6 @@ def set_first_attrib_value(self, *args: Any, **kwargs: Any) -> None: :param not_contains: str, this string has to NOT be in the final path :param exclude: list of str, here specific types of attributes can be excluded valid values are: settable, settable_contains, other - """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use name instead', DeprecationWarning) @@ -822,16 +913,19 @@ def add_number_to_attrib(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.add_number_to_attrib()` to the list of tasks that will be done on the xmltree. + Adds a given number to the attribute value in a xmltree specified by the name of the attribute + and optional further specification + If there are no nodes under the specified xpath an error is raised + :param name: the attribute name to change :param number_to_add: number to add/multiply with the old attribute value :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation - :param mode: str (either `rel`/`relative` or `abs`/`absolute`). - `rel`/`relative` multiplies the old value with `number_to_add` - `abs`/`absolute` adds the old value and `number_to_add` - :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - + :param mode: str (either `rel`/`relative` or `abs`/`absolute`). + `rel`/`relative` multiplies the old value with `number_to_add` + `abs`/`absolute` adds the old value and `number_to_add` + :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed @@ -839,7 +933,6 @@ def add_number_to_attrib(self, *args: Any, **kwargs: Any) -> None: :param not_contains: str, this string has to NOT be in the final path :param exclude: list of str, here specific types of attributes can be excluded valid values are: settable, settable_contains, other - """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use name instead', DeprecationWarning) @@ -855,23 +948,25 @@ def add_number_to_first_attrib(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.add_number_to_first_attrib()` to the list of tasks that will be done on the xmltree. + Adds a given number to the first occurrence of an attribute value in a xmltree specified by the name of the attribute + and optional further specification + If there are no nodes under the specified xpath an error is raised + :param name: the attribute name to change :param number_to_add: number to add/multiply with the old attribute value :param complex_xpath: an optional xpath to use instead of the simple xpath for the evaluation :param mode: str (either `rel`/`relative` or `abs`/`absolute`). - `rel`/`relative` multiplies the old value with `number_to_add` - `abs`/`absolute` adds the old value and `number_to_add` + `rel`/`relative` multiplies the old value with `number_to_add` + `abs`/`absolute` adds the old value and `number_to_add` :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details - Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed :param contains: str, this string has to be in the final path :param not_contains: str, this string has to NOT be in the final path :param exclude: list of str, here specific types of attributes can be excluded valid values are: settable, settable_contains, other - """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use name instead', DeprecationWarning) @@ -887,12 +982,25 @@ def xml_create_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_create_tag()` to the list of tasks that will be done on the xmltree. + This method evaluates an xpath expression and creates a tag in a xmltree under the + returned nodes. + If there are no nodes under the specified xpath an error is raised. + + The tag is appended by default, but can be inserted at a certain index (`place_index`) + or can be inserted according to a given order of tags + :param xpath: a path where to place a new tag - :param element: a tag name or etree Element to be created + :param element: a tag name, etree Element or string representing the XML element to be created :param place_index: defines the place where to put a created tag :param tag_order: defines a tag order :param occurrences: int or list of int. Which occurrence of the parent nodes to create a tag. By default all nodes are used. + :param correct_order: bool, if True (default) and a tag_order is given, that does not correspond to the given order + in the xmltree (only order wrong no unknown tags) it will be corrected and a warning is given + This is necessary for some edge cases of the xml schemas of fleur + :param several: bool, if True multiple tags od the given name are allowed + + :raises ValueError: If the insertion failed in any way (tag_order does not match, failed to insert, ...) """ self._validate_arguments('xml_create_tag', args, kwargs) self._tasks.append(ModifierTask('xml_create_tag', args, kwargs)) @@ -902,8 +1010,10 @@ def xml_replace_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_replace_tag()` to the list of tasks that will be done on the xmltree. + Replace XML tags by a given tag on the given XML tree + :param xpath: a path to the tag to be replaced - :param element: a new tag + :param element: an Element or string representing the Element to replace the found tags with :param occurrences: int or list of int. Which occurrence of the parent nodes to create a tag. By default all nodes are used. """ @@ -919,6 +1029,8 @@ def xml_delete_tag(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_delete_tag()` to the list of tasks that will be done on the xmltree. + Deletes a tag in the XML tree. + :param xpath: a path to the tag to be deleted :param occurrences: int or list of int. Which occurrence of the parent nodes to create a tag. By default all nodes are used. @@ -931,8 +1043,10 @@ def xml_delete_att(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_delete_att()` to the list of tasks that will be done on the xmltree. + Deletes an attribute in the XML tree + :param xpath: a path to the attribute to be deleted - :param name: the name of an attribute + :param name: the name of an attribute to delete :param occurrences: int or list of int. Which occurrence of the parent nodes to create a tag. By default all nodes are used. """ @@ -947,10 +1061,15 @@ def xml_set_attrib_value_no_create(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_set_attrib_value_no_create()` to the list of tasks that will be done on the xmltree. + Sets an attribute in a xmltree to a given value. By default the attribute will be set + on all nodes returned for the specified xpath. + :param xpath: a path where to set the attributes :param name: the attribute name to set :param value: value or list of values to set (if not str they will be converted with `str(value)`) :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. + + :raises ValueError: If the lengths of attribv or occurrences do not match number of nodes """ if 'attributename' in kwargs: warnings.warn('The argument attributename is deprecated. Use name instead', DeprecationWarning) @@ -966,9 +1085,14 @@ def xml_set_text_no_create(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_basic.xml_set_text_no_create()` to the list of tasks that will be done on the xmltree. - :param xpath: a path where to set the attributes + Sets the text of a tag in a xmltree to a given value. + By default the text will be set on all nodes returned for the specified xpath. + + :param xpath: a path where to set the text :param text: value or list of values to set (if not str they will be converted with `str(value)`) :param occurrences: int or list of int. Which occurrence of the node to set. By default all are set. + + :raises ValueError: If the lengths of text or occurrences do not match number of nodes """ self._validate_arguments('xml_set_text_no_create', args, kwargs) self._tasks.append(ModifierTask('xml_set_text_no_create', args, kwargs)) @@ -978,16 +1102,22 @@ def set_nmmpmat(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_nmmpmat.set_nmmpmat()` to the list of tasks that will be done on the xmltree. + Routine sets the block in the n_mmp_mat file specified by species_name, orbital and spin + to the desired density matrix + :param species_name: string, name of the species you want to change :param orbital: integer, orbital quantum number of the LDA+U procedure to be modified :param spin: integer, specifies which spin block should be modified :param state_occupations: list, sets the diagonal elements of the density matrix and everything - else to zero + else to zero :param denmat: matrix, specify the density matrix explicitly :param phi: float, optional angle (radian), by which to rotate the density matrix before writing it :param theta: float, optional angle (radian), by which to rotate the density matrix before writing it :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + + :raises ValueError: If something in the input is wrong + :raises KeyError: If no LDA+U procedure is found on a species """ self._validate_arguments('set_nmmpmat', args, kwargs) self._tasks.append(ModifierTask('set_nmmpmat', args, kwargs)) @@ -997,12 +1127,17 @@ def rotate_nmmpmat(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_nmmpmat.rotate_nmmpmat()` to the list of tasks that will be done on the xmltree. + Rotate the density matrix with the given angles phi and theta + :param species_name: string, name of the species you want to change :param orbital: integer or string ('all'), orbital quantum number of the LDA+U procedure to be modified :param phi: float, angle (radian), by which to rotate the density matrix :param theta: float, angle (radian), by which to rotate the density matrix :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + + :raises ValueError: If something in the input is wrong + :raises KeyError: If no LDA+U procedure is found on a species """ self._validate_arguments('rotate_nmmpmat', args, kwargs) self._tasks.append(ModifierTask('rotate_nmmpmat', args, kwargs)) @@ -1012,6 +1147,8 @@ def align_nmmpmat_to_sqa(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_nmmpmat.align_nmmpmat_to_sqa()` to the list of tasks that will be done on the xmltree. + Align the density matrix with the given SQA of the associated species + :param species_name: string, name of the species you want to change :param orbital: integer or string ('all'), orbital quantum number of the LDA+U procedure to be modified :param phi_before: float or list of floats, angle (radian), @@ -1020,6 +1157,9 @@ def align_nmmpmat_to_sqa(self, *args: Any, **kwargs: Any) -> None: values for theta for the previous alignment of the density matrix :param filters: Dict specifying constraints to apply on the xpath. See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + + :raises ValueError: If something in the input is wrong + :raises KeyError: If no LDA+U procedure is found on a species """ self._validate_arguments('align_nmmpmat_to_sqa', args, kwargs) self._tasks.append(ModifierTask('align_nmmpmat_to_sqa', args, kwargs)) @@ -1029,6 +1169,9 @@ def set_kpointlist(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpointlist()` to the list of tasks that will be done on the xmltree. + Explicitly create a kPointList from the given kpoints and weights. This routine will add the + specified kPointList with the given name. + .. warning:: For input versions Max4 and older **all** keyword arguments are not valid (`name`, `kpoint_type`, `special_labels`, `switch` and `overwrite`) @@ -1050,6 +1193,8 @@ def switch_kpointset(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.switch_kpointset()` to the list of tasks that will be done on the xmltree. + Switch the used k-point set + .. warning:: This method is only supported for input versions after the Max5 release @@ -1063,6 +1208,8 @@ def set_nkpts(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_nkpts()` to the list of tasks that will be done on the xmltree. + Sets a k-point mesh directly into inp.xml + .. warning:: This method is only supported for input versions before the Max5 release @@ -1078,6 +1225,8 @@ def set_kpath(self, *args: Any, **kwargs: Any) -> None: Appends a :py:func:`~masci_tools.util.xml.xml_setters_names.set_kpath()` to the list of tasks that will be done on the xmltree. + Sets a k-path directly into inp.xml as a alternative kpoint set with purpose 'bands' + .. warning:: This method is only supported for input versions before the Max5 release diff --git a/masci_tools/io/parsers/fleur/default_parse_tasks.py b/masci_tools/io/parsers/fleur/default_parse_tasks.py index 61d054cd9..44ab89cfc 100644 --- a/masci_tools/io/parsers/fleur/default_parse_tasks.py +++ b/masci_tools/io/parsers/fleur/default_parse_tasks.py @@ -11,12 +11,12 @@ ############################################################################### """ This module contains the dictionary with all defined tasks for the outxml_parser. -The entries in the TASK_DEFINITION dict specify how to parse specific attributes tags. +The entries in the ``TASK_DEFINITION`` dict specify how to parse specific attributes tags. This needs to be maintained if the specifications do not work for a new schema version because of changed attribute names for example. -Each entry in the TASK_DEFINITION dict can contain a series of keys, which by default +Each entry in the ``TASK_DEFINITION`` dict can contain a series of keys, which by default correspond to the keys in the output dictionary The following keys are expected in each entry: @@ -24,12 +24,12 @@ :param subdict: str, if present the parsed values are put into this key in the output dictionary :param overwrite_last: bool, if True no list is inserted and each entry overwrites the last -If `parse_type` is not equal to `xmlGetter` the following key is required: +If `parse_type` is not equal to ``xmlGetter`` the following key is required: :param path_spec: dict with all the arguments that should be passed to tag_xpath or attrib_xpath to get the correct path :param kwargs: additional arguments to pass to the parsing function -In the case of `xmlGetter` the following keys are allowed: +In the case of ``xmlGetter`` the following keys are allowed: :param name: name of the function in `masci_tools.util.xml.xml_getters` (required) :param result_names: list of str defining the keys under which to enter the outputs of the function @@ -56,12 +56,12 @@ The following keys are special at the moment: - - ```fleur_modes``` specifies how to identify the type of the calculation (e.g. SOC, magnetic, lda+u) + - ``fleur_modes`` specifies how to identify the type of the calculation (e.g. SOC, magnetic, lda+u) this is used to determine, whether additional things should be parsed Following is the current specification of tasks -.. literalinclude:: ../../../masci_tools/io/parsers/fleur/default_parse_tasks.py +.. literalinclude:: ../../../../masci_tools/io/parsers/fleur/default_parse_tasks.py :language: python :lines: 66- :linenos: @@ -274,9 +274,9 @@ 'name': 'occupationDistance' }, 'kwargs': { - 'iteration_path': True + 'iteration_path': True, + 'list_return': True }, - 'force_list': True, 'subdict': 'ldahia_info', }, 'element_distance': { @@ -285,9 +285,9 @@ 'name': 'elementDistance' }, 'kwargs': { - 'iteration_path': True + 'iteration_path': True, + 'list_return': True }, - 'force_list': True, 'subdict': 'ldahia_info', } }, diff --git a/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py b/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py index a3d8af3eb..58e16ace9 100644 --- a/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py +++ b/masci_tools/io/parsers/fleur/fleur_inpxml_parser.py @@ -25,7 +25,7 @@ from masci_tools.util.typing import XMLFileLike import logging from typing import Any -from masci_tools.io.parsers.fleur_schema import InputSchemaDict +from masci_tools.io.parsers.fleur_schema import InputSchemaDict, EMPTY_TAG_INFO def inpxml_parser(inpxmlfile: XMLFileLike, @@ -176,11 +176,7 @@ def inpxml_todict(parent: etree._Element, return_dict['text_label'] = return_dict['label'] return_dict.pop('label') - if base_xpath in schema_dict['tag_info']: - tag_info = schema_dict['tag_info'][base_xpath] - else: - tag_info = {'several': []} - + tag_info = schema_dict['tag_info'].get(base_xpath, EMPTY_TAG_INFO) for element in parent: new_base_xpath = f'{base_xpath}/{element.tag}' diff --git a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py index 44d1b9127..f53c49d63 100644 --- a/masci_tools/io/parsers/fleur/fleur_outxml_parser.py +++ b/masci_tools/io/parsers/fleur/fleur_outxml_parser.py @@ -367,7 +367,7 @@ class _TaskParser: REQUIRED_KEYS = {'parse_type'} REQUIRED_KEYS_XML_GETTER = {'parse_type', 'name'} REQUIRED_KEYS_UTIL = {'parse_type', 'path_spec'} - ALLOWED_KEYS = {'parse_type', 'path_spec', 'subdict', 'overwrite_last', 'force_list', 'kwargs'} + ALLOWED_KEYS = {'parse_type', 'path_spec', 'subdict', 'overwrite_last', 'kwargs'} ALLOWED_KEYS_ALLATTRIBS = {'parse_type', 'path_spec', 'subdict', 'base_value', 'overwrite', 'flat', 'kwargs'} ALLOWED_KEYS_XML_GETTER = {'parse_type', 'name', 'kwargs', 'result_names'} @@ -676,8 +676,7 @@ def perform_task(self, task_name: str, context: _EvalContext, out_dict: dict, us else: overwrite = spec.get('overwrite_last', False) - force_list = spec.get('force_list', use_lists) - if force_list and not overwrite: + if use_lists and not overwrite: parsed_dict.setdefault(task_key, []).append(parsed_value) else: parsed_dict[task_key] = parsed_value if parsed_value is not None else parsed_dict.get(task_key) diff --git a/masci_tools/io/parsers/fleur_schema/__init__.py b/masci_tools/io/parsers/fleur_schema/__init__.py index ee01d985d..7e7c7002e 100644 --- a/masci_tools/io/parsers/fleur_schema/__init__.py +++ b/masci_tools/io/parsers/fleur_schema/__init__.py @@ -13,10 +13,10 @@ Load all fleur schema related functions """ from .schema_dict import (InputSchemaDict, OutputSchemaDict, SchemaDict, schema_dict_version_dispatch, NoPathFound, - NoUniquePathFound, IncompatibleSchemaVersions, list_available_versions) + NoUniquePathFound, IncompatibleSchemaVersions, list_available_versions, EMPTY_TAG_INFO) from .fleur_schema_parser_functions import AttributeType __all__ = [ 'InputSchemaDict', 'OutputSchemaDict', 'schema_dict_version_dispatch', 'AttributeType', 'NoPathFound', - 'NoUniquePathFound', 'IncompatibleSchemaVersions', 'SchemaDict', 'list_available_versions' + 'NoUniquePathFound', 'IncompatibleSchemaVersions', 'SchemaDict', 'list_available_versions', 'EMPTY_TAG_INFO' ] diff --git a/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py b/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py index 46212a3dc..e7778f6c9 100644 --- a/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py +++ b/masci_tools/io/parsers/fleur_schema/fleur_schema_parser_functions.py @@ -88,6 +88,7 @@ class AttributeType(_XSDAttributeType): class TagInfo(TypedDict): """Dict representing the entries for the tag information. """ + name: str attribs: CaseInsensitiveFrozenSet[str] optional_attribs: CaseInsensitiveDict[str, str] optional: CaseInsensitiveFrozenSet[str] @@ -1214,7 +1215,7 @@ def get_text_tags(xmlschema_evaluator: etree.XPathDocumentEvaluator, **kwargs: A """ find all elements, who can contain text - :param xmlschema: xmltree representing the schema + :param xmlschema_evaluator: xmltree representing the schema :return: dictionary with tags and their corresponding type_definition meaning a dictionary with possible base types and evtl. length restriction @@ -1320,6 +1321,7 @@ def get_tag_info(xmlschema_evaluator: etree.XPathDocumentEvaluator, **kwargs: An simple_tags = _get_simple_tags(xmlschema_evaluator, type_elem, input_mapping=kwargs.get('_input_basic_types')) info_dict: TagInfo = { + 'name': name_tag, 'attribs': _get_contained_attribs(xmlschema_evaluator, type_elem), 'optional_attribs': _get_contained_optional_attribs(xmlschema_evaluator, type_elem), 'optional': _get_optional_tags(xmlschema_evaluator, type_elem), @@ -1330,7 +1332,7 @@ def get_tag_info(xmlschema_evaluator: etree.XPathDocumentEvaluator, **kwargs: An 'text': _get_contained_text_tags(xmlschema_evaluator, type_elem, kwargs['text_tags']) } - if any(len(elem) != 0 for elem in info_dict.values()): #type: ignore + if any(len(elem) != 0 for key, elem in info_dict.items() if key != 'name'): #type: ignore for path in tag_path: tag_info[path] = info_dict diff --git a/masci_tools/io/parsers/fleur_schema/inpschema_todict.py b/masci_tools/io/parsers/fleur_schema/inpschema_todict.py index 6b9167f8c..f478bba18 100644 --- a/masci_tools/io/parsers/fleur_schema/inpschema_todict.py +++ b/masci_tools/io/parsers/fleur_schema/inpschema_todict.py @@ -132,8 +132,8 @@ def convert_string_to_float_expr(schema_dict: InputSchemaData, inp_version: tupl 'epsforce', 'fermismearingenergy', 'fermismearingtemp', 'U', 'J', 'locx1', 'locx2', 'locy1', 'locy2', 'logincrement', 'm', 'magmom', 'maxeigenval', 'mineigenval', 'maxenergy', 'minenergy', 'maxtimetostartiter', 'ellow', 'elup', 'minDistance', 'phi', 'theta', 'radius', 'scale', 'sig_b_1', - 'sig_b_2', 'sigma', 'spindown', 'spinup', 'spinf', 'theta', 'thetaJ', 'tworkf', 'valenceelectrons', - 'weight', 'zsigma' + 'sig_b_2', 'sigma', 'spindown', 'spinup', 'spinf', 'thetaJ', 'tworkf', 'valenceelectrons', 'weight', + 'zsigma' }, 'add': {'value'} } diff --git a/masci_tools/io/parsers/fleur_schema/schema_dict.py b/masci_tools/io/parsers/fleur_schema/schema_dict.py index bbe71061b..7c72303a9 100644 --- a/masci_tools/io/parsers/fleur_schema/schema_dict.py +++ b/masci_tools/io/parsers/fleur_schema/schema_dict.py @@ -19,6 +19,7 @@ import warnings import tempfile import shutil +import copy from functools import update_wrapper, wraps from pathlib import Path from typing import Callable, Iterable, TypeVar, Any, cast @@ -41,6 +42,18 @@ PACKAGE_DIRECTORY = Path(__file__).parent.resolve() +EMPTY_TAG_INFO: TagInfo = { + 'name': None, #type: ignore[typeddict-item] + 'attribs': CaseInsensitiveFrozenSet(), + 'optional_attribs': CaseInsensitiveDict(), + 'optional': CaseInsensitiveFrozenSet(), + 'order': [], + 'several': CaseInsensitiveFrozenSet(), + 'simple': CaseInsensitiveFrozenSet(), + 'complex': CaseInsensitiveFrozenSet(), + 'text': CaseInsensitiveFrozenSet() +} + class NoPathFound(ValueError): """ @@ -127,12 +140,13 @@ def register_dec(func: F) -> F: if min_version is None and max_version is None: raise ValueError('Either a minimum or maximum version has to be given') - if min_version is not None and max_version is not None: - cond_func = lambda version: min_version_tuple <= version <= max_version_tuple - elif min_version is not None: - cond_func = lambda version: version >= min_version_tuple - else: - cond_func = lambda version: version <= max_version_tuple + def cond_func(version): + if min_version is not None and max_version is not None: + return min_version_tuple <= version <= max_version_tuple + elif min_version is not None: + return version >= min_version_tuple + else: + return version <= max_version_tuple registry[cond_func] = func @@ -529,44 +543,27 @@ def tag_info(self, ' since no tag or info entries are defined') paths = self._find_paths(name, self._tag_entries, contains=contains, not_contains=not_contains) - if len(paths) == 0: - raise NoPathFound(f'The tag {name} has no possible paths with the current specification.\n' - f'contains: {contains}, not_contains: {not_contains}') - - EMPTY_TAG_INFO: TagInfo = { - 'attribs': CaseInsensitiveFrozenSet(), - 'optional_attribs': CaseInsensitiveDict(), - 'optional': CaseInsensitiveFrozenSet(), - 'order': [], - 'several': CaseInsensitiveFrozenSet(), - 'simple': CaseInsensitiveFrozenSet(), - 'complex': CaseInsensitiveFrozenSet(), - 'text': CaseInsensitiveFrozenSet() - } + if parent: + paths = [split_off_tag(path)[0] for path in paths] tag_info = None for path in paths: - if parent: - path, _ = split_off_tag(path) - - entry = None + entry = copy.deepcopy(EMPTY_TAG_INFO) + entry['name'] = split_off_tag(path)[1] for info_entry in self._info_entries: if path in self[info_entry]: entry = self[info_entry][path] - if entry is None: - entry = EMPTY_TAG_INFO - - if tag_info is not None: - if entry != tag_info: - raise NoUniquePathFound(f'Differing tag_info for the found with the current specification\n' - f'contains: {contains}, not_contains: {not_contains}\n' - f'These are possible: {paths}') - else: - tag_info = entry + + if tag_info is not None and entry != tag_info: + raise NoUniquePathFound(f'Differing tag_info for the found with the current specification\n' + f'contains: {contains}, not_contains: {not_contains}\n' + f'These are possible: {paths}') + tag_info = entry if tag_info is None: - raise ValueError(f'No tag info found for paths: {paths}') + raise NoPathFound(f'The tag {name} has no possible paths with the current specification.\n' + f'contains: {contains}, not_contains: {not_contains}, parent: {parent}') return tag_info diff --git a/masci_tools/io/parsers/hdf5/reader.py b/masci_tools/io/parsers/hdf5/reader.py index f4c13b25b..5f598c609 100644 --- a/masci_tools/io/parsers/hdf5/reader.py +++ b/masci_tools/io/parsers/hdf5/reader.py @@ -14,14 +14,15 @@ """ from __future__ import annotations -import io +import tempfile +import shutil import os from types import TracebackType import h5py import warnings import logging from pathlib import Path -from typing import Callable, NamedTuple, Any, cast +from typing import IO, Callable, NamedTuple, Any, cast from masci_tools.util.typing import FileLike try: from typing import TypedDict @@ -70,6 +71,8 @@ class HDF5Reader: :param file: filepath to hdf file or opened file handle (mode 'rb') :param move_to_memory: bool if True after reading and transforming the data all leftover h5py.Datasets are moved into np.arrays + :param filename: Name of the file. Only used for logging. If not given and the file + provides the information extract it from there The recipe is passed to the :py:meth:`HDF5Reader.read()` method and consists of a dict specifying which attributes and datasets to read in and how to transform them @@ -97,19 +100,17 @@ class HDF5Reader: _transforms: dict[str, Callable[[Any], Any]] = {} _attribute_transforms: set[str] = set() - def __init__(self, file: FileLike, move_to_memory: bool = True) -> None: + def __init__(self, file: FileLike, move_to_memory: bool = True, filename: str = 'UNKNOWN') -> None: self._original_file = file self.file: h5py.File = None + self._tempfile: IO[Any] | None = None - if isinstance(self._original_file, (io.IOBase, Path)): - self.filename = self._original_file.name - elif isinstance(self._original_file, bytes): - self.filename = os.fsdecode(self._original_file) + self.filename = filename + if self.filename == 'UNKNOWN': + self.filename, extension = self._get_filename_and_extension(self._original_file) else: - self.filename = cast(str, self._original_file) - - extension = Path(self.filename).suffix + extension = Path(self.filename).suffix if extension and extension not in ('.hdf', '.hdf5', '.h5'): logger.exception('Wrong File Type for %s: Got %s', self.__class__.__name__, self.filename) @@ -120,15 +121,48 @@ def __init__(self, file: FileLike, move_to_memory: bool = True) -> None: self._move_to_memory = move_to_memory def __enter__(self) -> HDF5Reader: - self.file = h5py.File(self._original_file, 'r') + try: + self.file = h5py.File(self._original_file, 'r') + except NotImplementedError: + #This except clause catches a special case resulting from + #the AiiDA v2 file repository. The h5py.File constructor + #wants to determine the end of the file stream and tries + #`os.seek` with the argument `whence=2` (i.e. read starting from the end of the stream) + #The AiiDA v2 file repository cannot support this case if the + #files are compressed/packed (compressed streams want to be read only forwards) + #To circumvent this we copy the file into a temporary file and + #construct the File this way. Notice that we do not lose performance + #if the files are not yet packed, e.g. while workflows are running :) + #The solution below is taken out of a mailing list suggestion for this + #exact problem + self._tempfile = tempfile.TemporaryFile() + # Copy the content of source to target in chunks + shutil.copyfileobj(self._original_file, self._tempfile) #type: ignore[arg-type] + self._tempfile.seek(0) # Make sure to reset the pointer to the beginning of the stream + self.file = h5py.File(self._tempfile, 'r') + logger.debug('Opened h5py.File with id %s', self.file.id) return self def __exit__(self, exc_type: type[BaseException] | None, exc_value: BaseException | None, exc_traceback: TracebackType | None) -> None: self.file.close() + if self._tempfile is not None: + self._tempfile.close() logger.debug('Closed h5py.File with id %s', self.file.id) + @staticmethod + def _get_filename_and_extension(file: FileLike) -> tuple[str, str]: + """Extract the filename and extension of the given file if possible + """ + filename: str = getattr(file, 'name', 'UNKNOWN') + if isinstance(file, bytes): + filename = os.fsdecode(file) + elif isinstance(file, str): + filename = file + + return filename, Path(filename).suffix + def _read_dataset(self, h5path: str, strict: bool = True) -> h5py.Dataset | None: """Return in the dataset specified by the given h5path diff --git a/masci_tools/testing/bokeh.py b/masci_tools/testing/bokeh.py index 121612e44..c2a5b9088 100644 --- a/masci_tools/testing/bokeh.py +++ b/masci_tools/testing/bokeh.py @@ -25,6 +25,11 @@ def pytest_addoption(parser): @pytest.fixture(scope='function') def check_bokeh_plot(data_regression, clean_bokeh_json, pytestconfig, bokeh_basename, previous_bokeh_results, datadir): + try: + import bokeh + except ImportError: + pytest.skip('Bokeh regression tests are skipped only executed if bokeh is installed') + def _regression_bokeh_plot(bokeh_fig): basename = bokeh_basename() #This will skip the test if bokeh is not installed @@ -42,15 +47,18 @@ def _regression_bokeh_plot(bokeh_fig): if not pytestconfig.getoption('--add-bokeh-version'): if prev_version is not None: basename = Path(f'bokeh-{prev_version}') / filename - warnings.warn(f'Results for bokeh version {basename.parent} not available.' - f'Using the last available version {prev_version}' - 'Use the option --add-bokeh-version to add results for this version') + warnings.warn(f'Results for bokeh version {current_version} not available.\n' + f'Using the last available version {prev_version}\n' + ' Use the option --add-bokeh-version to add results for this version') from bokeh.io import curdoc curdoc().clear() curdoc().add_root(bokeh_fig) - data_regression.check(clean_bokeh_json(curdoc().to_json()), basename=os.fspath(basename)) + + result = clean_bokeh_json(curdoc().to_json()) + result.pop('version', None) + data_regression.check(result, basename=os.fspath(basename)) return _regression_bokeh_plot @@ -186,8 +194,12 @@ def normalize_list_of_dicts(list_of_dicts): data[key] = normalize_list_of_dicts(val) elif all(isinstance(x, int) for x in val) and data_entry: data[key] = encode_base64_dict(np.array(val)) + elif all(isinstance(x, float) for x in val) and data_entry: + data[key] = encode_base64_dict(np.around(np.array(val), decimals=np_precision)) else: data[key] = val + elif isinstance(val, float): + data[key] = round(val, np_precision) data = {key: val for key, val in data.items() if val not in (None, [], {})} return data diff --git a/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.mlappinstall b/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.mlappinstall new file mode 100644 index 000000000..3c6b364bd Binary files /dev/null and b/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.mlappinstall differ diff --git a/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.prj b/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.prj new file mode 100644 index 000000000..49e50dad5 --- /dev/null +++ b/masci_tools/tools/EELS_tool/dielec_tool_d0_jan.prj @@ -0,0 +1,82 @@ + + + dielec_tool_d0_jan + + + + + + + + C:\Users\Stefan\AppData\Local\Temp\tpe1af3410_b6b1_4ed3_9ae2_c96fd16d70fb.png + 1.0 + + + + + C:\Users\Stefan\Dropbox\Fleur\MoS2_S_Cr(X-sub)\5x5 + 82a6b38a-b3de-4583-9cf4-7ef69fe5b470 + + + + + + + + + + + + + + + + + ${PROJECT_ROOT}\dielec_tool_d0_new.mlapp + + + C:\Users\Stefan\Dropbox\Fleur\MoS2\matlabfrag.m + C:\Users\Stefan\Dropbox\Fleur\MoS2\mlf2pdf.m + C:\Users\Stefan\Dropbox\Fleur\MoS2\saving_pdf.m + C:\Users\Stefan\Dropbox\Fleur\MoS2\saving_txt.m + + + + + C:\Users\Stefan\Dropbox\Fleur\MoS2_S_Cr(X-sub)\5x5 + + + + C:\Program Files\MATLAB\R2018b + + + + + + + true + + + + + true + + + + + false + false + true + false + false + false + false + false + 10.0 + false + true + win64 + true + + + diff --git a/masci_tools/tools/EELS_tool/dielec_tool_d0_new.mlapp b/masci_tools/tools/EELS_tool/dielec_tool_d0_new.mlapp new file mode 100644 index 000000000..d3f61db6c Binary files /dev/null and b/masci_tools/tools/EELS_tool/dielec_tool_d0_new.mlapp differ diff --git a/masci_tools/tools/EELS_tool/empty b/masci_tools/tools/EELS_tool/empty new file mode 100644 index 000000000..e69de29bb diff --git a/masci_tools/tools/matlabfrag.m b/masci_tools/tools/EELS_tool/matlabfrag.m similarity index 96% rename from masci_tools/tools/matlabfrag.m rename to masci_tools/tools/EELS_tool/matlabfrag.m index cce56df47..6a2a45466 100644 --- a/masci_tools/tools/matlabfrag.m +++ b/masci_tools/tools/EELS_tool/matlabfrag.m @@ -11,7 +11,7 @@ % For use in pdflatex, I recommend the pstool package. % % INPUTS -% FileName (Required) - A string containing the name of the output files. +% FileName (Required) - A string containting the name of the output files. % OPTIONS (Optional) - additional options are added in 'key' and 'value' % pairs % Key | Value @@ -119,7 +119,7 @@ function matlabfrag(FileName,varargin) % FixedWidth (1-true,0-false), LabelType } PsfragCmds = {}; -% Before doing anything to the figure, make sure it is fully drawn +% Before doing anthing to the figure, make sure it is fully drawn drawnow; % Set up the page size to be printed @@ -403,7 +403,7 @@ function ProcessFigure(parent) end end -% Get all of the text object's positions. +% Get all fo the text object's positions. function TextPos = GetTextPos(texthandles) TextPos = cell(1,length(texthandles)); for jj=1:length(texthandles) @@ -924,7 +924,7 @@ function FileWait(filename) while ~exist(filename,'file') pause(0.05); assert( counter < 100, 'matlabfrag:filetimeout',... - 'File Timeout. This occurred after printing %s and trying to then read it.',filename); + 'File Timeout. This occured after printing %s and trying to then read it.',filename); counter = counter + 1; end end diff --git a/masci_tools/tools/mlf2pdf.m b/masci_tools/tools/EELS_tool/mlf2pdf.m similarity index 98% rename from masci_tools/tools/mlf2pdf.m rename to masci_tools/tools/EELS_tool/mlf2pdf.m index 449f1e31f..02669e6c9 100644 --- a/masci_tools/tools/mlf2pdf.m +++ b/masci_tools/tools/EELS_tool/mlf2pdf.m @@ -65,7 +65,7 @@ function mlf2pdf(h,FileName,Packages) fprintf(fid,'\\usepackage{pstool}\n'); if nargin==3 - fprintf(fid,'\\usepackage{%s}\n',Packages); % Supplementary packages + fprintf(fid,'\\usepackage{%s}\n',Packages); % Suplementary packages end fprintf(fid,'\\pagestyle{empty}\n'); fprintf(fid,' \n'); diff --git a/masci_tools/tools/EELS_tool/saving_pdf.m b/masci_tools/tools/EELS_tool/saving_pdf.m new file mode 100644 index 000000000..dc33b54df --- /dev/null +++ b/masci_tools/tools/EELS_tool/saving_pdf.m @@ -0,0 +1,141 @@ +figure(99) +hold on +grid on +xlabel('Energy $(\mathrm{eV})$') % x-axis label +if (app.typeDropDown.Value=='3') %EELS + ylabel('EELS') % y-axis label +elseif (app.typeDropDown.Value=='2') %real(eps) + ylabel('$\Re(\varepsilon)$') % y-axis label +elseif (app.typeDropDown.Value=='1') %imag(eps) + ylabel('$\Im(\varepsilon)$') % y-axis label +end +axis([app.xMinEditField.Value,app.xMaxEditField.Value,app.yMinEditField.Value,app.yMaxEditField.Value]) +plot(energy_mesh(:),dielec_plot(:)) +if app.experimtaldataCheckBox.Value +hold on +plot(exp_data(:,1)+app.shiftEditField.Value,(exp_data(:,2)-app.offsetEditField.Value)*app.scaleEditField.Value) +end +if app.holdCheckBox.Value + hold on +else + hold off +end + +figure(98) +hold on +grid on +xlabel('reciprocal space [$1/\text{Angstrom}$]') % x-axis label +ylabel('reciprocal space [$1/\text{Angstrom}$]') % y-axis label +axis([0,max(q_array(:,4))^(1/2)/0.529,0,max(q_array(:,4))^(1/2)/0.529]) +color_set=[0.8,0.2,0]; +scatter(q_array(:,1)/0.529,q_array(:,2)/0.529,5,color_set,'fill') +if app.useadditionalkptssetCheckBox.Value + color_set=[0.2,0.8,0]; + scatter(q_array_2(:,1)/0.529,q_array_2(:,2)/0.529,5,color_set,'fill') +end +hold off + +% %------adapt plot info/label for latex--------------- +% special_points_name=deblank(special_points_name); +% for i=1:size(special_points_name,1) +% temp=strjoin(special_points_name(i)); +% if temp=='g' +% special_points_name(i) ={'$\mathrm{\Gamma}$'}; +% else +% special_points_name(i)=special_points_name(i); +% end +% end +% figure(99) +% hold on +% grid on +% ylabel('$E-E_{F} (\mathrm{eV})$') % y-axis label +% if (app.replaceButton.Value) || (app.compareButton.Value) +% ylabel('$E-E_{F_{KS}} (\mathrm{eV})$') % y-axis label +% end +% set(gca,'XTick',kpts_dist(special_points_pos)) +% set(gca,'XTickLabel',special_points_name) +% axis([min(kpts_dist),max(kpts_dist),app.yMinEditField.Value,app.yMaxEditField.Value]) +% %line([0,0],[max(kpts_dist),0]) +% if gw==1 +% if jsp==2 +% color_set=[0,1,1]; %CMY +% else +% color_set=[0.6,0.3,0]; %CMY +% end +% else +% if jsp==2 +% color_set=[1.5,0,0]; %CMY +% else +% color_set=[0.4,0.7,1]; %CMY +% end +% end +% if (app.backgroundCheckBox.Value) +% if app.highlightCheckBox.Value +% color_set_bg=[1,0.89,0.1]; %CMY +% select_ev=app.stateEditField.Value; +% if (app.plus1CheckBox.Value) +% select_ev=[app.stateEditField.Value,app.stateEditField.Value+1]; +% end +% if (app.minus1CheckBox.Value) +% select_ev=[app.stateEditField.Value,app.stateEditField.Value-1]; +% end +% if (app.plus1CheckBox.Value && app.minus1CheckBox.Value) +% select_ev=[app.stateEditField.Value-1,app.stateEditField.Value,app.stateEditField.Value+1]; +% end +% else +% select_ev=1:size(eigenvalues,1); +% color_set_bg=[0.8,0.8,0.8]; +% end +% for i=select_ev +% scatter(kpts_dist,eigenvalues(i,:,jsp),app.sizeEditField.Value,color_set_bg,'fill') +% end +% end +% if bandcharacter==0 +% if atomtype~=0 +% maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); +% atom_typ=atomtype; +% for i=1:size(eigenvalues,1) +% colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; +% l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); +% l_char=l_char/maximum; +% scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') +% end +% elseif atomtype==0 +% maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); +% for i=1:size(eigenvalues,1) +% colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; +% %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); +% %l_char=l_char/maximum; +% %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') +% if app.SOCCheckBox.Value +% l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); +% l_char=l_char/maximum; +% scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') +% else +% scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') +% end +% end +% end +% elseif atomtype==0 +% if bandcharacter~=0 +% maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); +% bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) +% for i=1:size(eigenvalues,1) +% colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; +% l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); +% l_char=l_char/maximum; +% scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') +% end +% end +% else +% maximum=max(max(max(max(l_charges)))); +% bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) +% atom_typ=atomtype; +% for i=1:size(eigenvalues,1) +% colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; +% l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); +% l_char=l_char./maximum; +% scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') +% end +% end +% hold off diff --git a/masci_tools/tools/EELS_tool/saving_txt.m b/masci_tools/tools/EELS_tool/saving_txt.m new file mode 100644 index 000000000..4b78036c9 --- /dev/null +++ b/masci_tools/tools/EELS_tool/saving_txt.m @@ -0,0 +1,10 @@ +filename_write=strcat(app.NameEditField.Value,'_plot.dat'); +start=['#x','y']; +dlmwrite(filename_write,start)% +for i=1:(size(energy_mesh)) + dlmwrite(filename_write,[energy_mesh(i)',dielec_plot(i)'],'delimiter','\t','-append') +end +% filename_write=strcat(app.NameEditField.Value,'_full',num2str(jsp),'.dat'); +% start=['#Energy (eV)','Real','Imag']; +% dlmwrite(filename_write,start)% +% dlmwrite(filename_write,[energy_mesh(:)',dielec_plot(:)'],'-append') diff --git a/masci_tools/tools/banddos_analysis_1.mlapp b/masci_tools/tools/banddos_analysis_1.mlapp deleted file mode 100644 index ac4dfe615..000000000 Binary files a/masci_tools/tools/banddos_analysis_1.mlapp and /dev/null differ diff --git a/masci_tools/tools/banddos_analysis_1.mlappinstall b/masci_tools/tools/banddos_analysis_1.mlappinstall deleted file mode 100644 index 31e5ae831..000000000 Binary files a/masci_tools/tools/banddos_analysis_1.mlappinstall and /dev/null differ diff --git a/masci_tools/tools/banddos_tool/banddos_analysis_4.mlapp b/masci_tools/tools/banddos_tool/banddos_analysis_4.mlapp new file mode 100644 index 000000000..4b61b8b52 Binary files /dev/null and b/masci_tools/tools/banddos_tool/banddos_analysis_4.mlapp differ diff --git a/masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.mlappinstall b/masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.mlappinstall new file mode 100644 index 000000000..3b1f0735a Binary files /dev/null and b/masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.mlappinstall differ diff --git a/masci_tools/tools/banddos_analysis_1.prj b/masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.prj similarity index 63% rename from masci_tools/tools/banddos_analysis_1.prj rename to masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.prj index ac553a86a..7dfe2b210 100644 --- a/masci_tools/tools/banddos_analysis_1.prj +++ b/masci_tools/tools/banddos_tool/banddos_analysis_tool_4_1.prj @@ -1,25 +1,30 @@ - - banddos_analysis_1 - Stefan Rost - s.rost@fz-juelich.de - Forschungszentrum Jülich, RWTH + + banddos_analysis_tool_4_1 + + + - Display the FLEUR banddos.hdf file + - ${PROJECT_ROOT}\pic_2.PNG + 1.0 - C:\Users\Stefan\Dropbox\Fleur\banddos_auswertung - 7fbd329d-b51b-41c5-8ab1-864f1e6cf21e + C:\Users\Stefan\Dropbox\Fleur\MoS2_P + 10733714-760f-4a9e-a06d-dc235eb588d1 + + + + + @@ -28,7 +33,7 @@ - ${PROJECT_ROOT}\banddos_analysis_1.mlapp + ${PROJECT_ROOT}\banddos_analysis_4.mlapp ${PROJECT_ROOT}\matlabfrag.m @@ -41,7 +46,7 @@ - C:\Users\Stefan\Dropbox\Fleur\banddos_auswertung + C:\Users\Stefan\Dropbox\Fleur\MoS2_P diff --git a/masci_tools/tools/banddos_tool/empty b/masci_tools/tools/banddos_tool/empty new file mode 100644 index 000000000..e69de29bb diff --git a/masci_tools/tools/banddos_tool/matlabfrag.m b/masci_tools/tools/banddos_tool/matlabfrag.m new file mode 100644 index 000000000..6a2a45466 --- /dev/null +++ b/masci_tools/tools/banddos_tool/matlabfrag.m @@ -0,0 +1,1106 @@ +% function matlabfrag(FileName,OPTIONS) +% Exports a matlab figure to an .eps file and a .tex file for use with +% psfrag in LaTeX. It provides similar functionality to Laprint, but +% with an emphasis on making it more WYSIWYG, and respecting the handle +% options for any given text, such as fontsize, fontweight, fontangle, +% etc. +% +% .tex file entries can be overridden by placing a string in the +% 'UserData' field of the text handle, prefixed by 'matlabfrag:'. +% +% For use in pdflatex, I recommend the pstool package. +% +% INPUTS +% FileName (Required) - A string containting the name of the output files. +% OPTIONS (Optional) - additional options are added in 'key' and 'value' +% pairs +% Key | Value +% ---------------------------------------------------------------------- +% 'handle' | Figure to create the .eps and .tex files from. +% | default is gcf (current figure handle) +% 'epspad' | [Left,Bottom,Right,Top] - Pad the eps figure by +% | the number of points in the input vector. Default +% | is [0,0,0,0]. +% 'renderer' | ['painters','opengl','zbuffer'] - The renderer used +% | to generate the figure. The default is 'painters'. +% | If you have manually specified the renderer, +% | matlabfrag will use this value. +% 'dpi' | DPI to print the images at. Default is 300 for OpenGL +% | or Z-Buffer images, and 3200 for painters images. +% +% EXAMPLE +% plot(1:10,rand(1,10)); +% set(gca,'FontSize',8); +% title('badness $\phi$','interpreter','latex','fontweight','bold'); +% xlabel('1 to 10','userdata','matlabfrag:\macro'); +% ylabel('random','fontsize',14); +% matlabfrag('RandPlot','epspad',[5,0,0,0]); +% +% v0.6.16 04-Apr-2010 +% +% Please report bugs to zebb.prime+matlabfrag@gmail.com +% +% Available on the Matlab File Exchange + +function matlabfrag(FileName,varargin) + +% Matlab version check +v = version; +v = regexp(v,'(\d+)\.(\d+)\.\d+\.\d+','tokens'); +v = str2double(v{1}); +if v(1) < 7 + error('matlabfrag:oldMatlab','Matlabfrag requires Matlab r2007a or newer to run'); +elseif v(1) == 7 + if v(2) < 4 + error('matlabfrag:oldMatlab','Matlabfrag requires Matlab r2007a or newer to run'); + end +end + +% Version information is taken from the above help information +HelpText = help('matlabfrag'); +LatestVersion = regexp(HelpText,'(v[\d\.]+\w*?) ([\d]+\-[\w]+\-[\d]+)','tokens'); +LatestVersion = LatestVersion{1}; +Version = LatestVersion{1}; +VersionDate = LatestVersion{2}; +TEXHDR = sprintf('%% Generated using matlabfrag\n%% Version: %s\n%% Version Date: %s\n%% Author: Zebb Prime',... + Version,VersionDate); + +% Global macros +REPLACEMENT_FORMAT = '%03d'; +USERDATA_PREFIX = 'matlabfrag:'; +NEGXTICK_COMMAND = 'matlabfragNegXTick'; +ACTION_FUNC_NAME = @(x) sprintf('f%i',x); +ACTION_DESC_NAME = @(x) sprintf('d%i',x); + +% Debug macro levels +KEEP_TEMPFILE = 1; +SHOW_OPTIONS = 1; +PAUSE_BEFORE_PRINT = 2; +PAUSE_AFTER_PRINT = 2; +STEP_THROUGH_ACTIONS = 3; + +p = inputParser; +p.FunctionName = 'matlabfrag'; + +p.addRequired('FileName', @(x) ischar(x) ); +p.addParamValue('handle', gcf, @(x) ishandle(x) && strcmpi(get(x,'Type'),'figure') ); +p.addParamValue('epspad', [0,0,0,0], @(x) isnumeric(x) && (all(size(x) == [1 4])) ); +p.addParamValue('renderer', 'painters', ... + @(x) any( strcmpi(x,{'painters','opengl','zbuffer'}) ) ); +p.addParamValue('dpi', 300, @(x) isnumeric(x) ); +p.addParamValue('debuglvl',0, @(x) isnumeric(x) && x>=0); +p.parse(FileName,varargin{:}); + +if p.Results.debuglvl >= SHOW_OPTIONS + fprintf(1,'OPTION: FileName = %s\n',p.Results.FileName); + fprintf(1,'OPTION: handle = %f\n',p.Results.handle); + fprintf(1,'OPTION: epspad = [%i %i %i %i]\n',p.Results.epspad); + fprintf(1,'OPTION: renderer = %s\n',p.Results.renderer); + fprintf(1,'OPTION: dpi = %i\n',p.Results.dpi); + fprintf(1,'OPTION: debuglvl = %i\n',p.Results.debuglvl); + fprintf(1,'OPTION: Parameters using their defaults:'); + fprintf(1,' %s',p.UsingDefaults{:}); + fprintf(1,'\n'); +end + +if FigureHasNoText(p) + return; +end + +% Create Action and UndoAction structures, and initialise the length field +% to 0. +Actions.length = 0; +UndoActions.length = 0; +StringCounter = 0; + +% PsfragCmds are currently in the order: +% {LatexString, ReplacementString, Alignment, TextSize, Colour, +% FontAngle (1-italic,0-normal), FontWeight (1-bold,0-normal), +% FixedWidth (1-true,0-false), LabelType } +PsfragCmds = {}; + +% Before doing anthing to the figure, make sure it is fully drawn +drawnow; + +% Set up the page size to be printed +Units = get(p.Results.handle,'Units'); +set(p.Results.handle,'Units','centimeters'); +Pos = get(p.Results.handle,'Position'); +set(p.Results.handle,'Units',Units); +SetUnsetProperties('PaperUnits to cm, PaperPos to Pos',p.Results.handle,... + 'PaperUnits','centimeters','PaperPosition',Pos); + +% Process the picture +ProcessFigure(p.Results.handle); + +% Apply the actions resulting from the processing +if p.Results.debuglvl >= STEP_THROUGH_ACTIONS + disp('STEPPING: Starting to apply actions'); + for ii=1:Actions.length + fprintf(1,'STEPPING: Press space to apply: %s\n',Actions.( ACTION_DESC_NAME(ii) )); + pause; + Actions.( ACTION_FUNC_NAME(ii) )(); + end + disp('STEPPING: Finished applying actions'); +else + for ii=1:Actions.length + Actions.( ACTION_FUNC_NAME(ii) )(); + end +end + +if p.Results.debuglvl >= PAUSE_BEFORE_PRINT + disp('PAUSING: Paused before printing'); + pause; +end + +% Test to see if the directory (if specified) exists +[pathstr,namestr] = fileparts(FileName); +if ~isempty(pathstr) + if ~exist(['./',pathstr],'dir') + mkdir(pathstr); + end + % Tidy up the FileName + FileName = [pathstr,filesep,namestr]; +else + FileName = namestr; +end + +dpiswitch = ['-r',num2str( round( p.Results.dpi ) )]; +% Unless over-ridden, check to see if 'renderermode' is 'manual' +renderer = lower( p.Results.renderer ); +if any( strcmpi(p.UsingDefaults,'renderer') ) + if strcmpi(get(p.Results.handle,'renderermode'),'manual') + renderer = lower( get(p.Results.handle,'renderer') ); + if p.Results.debuglvl >= SHOW_OPTIONS + fprintf(1,['OPTION: Renderer being overridden by manual renderermode.\n',... + ' It is now %s.\n'],renderer); + end + end +end + +if strcmpi(renderer,'painters') + % If using default dpi + if any( strcmpi(p.UsingDefaults,'dpi') ) + current_dpi = 3200; + else + current_dpi = p.Results.dpi; + end + + % Test to see whether the DPI is too high or not. + temp_units = get(p.Results.handle,'units'); + set(p.Results.handle,'units','inches'); + temp_pos = get(p.Results.handle,'position'); + set(p.Results.handle,'units',temp_units); + + if temp_pos(3) * current_dpi > 32000 + old_dpi = current_dpi; + current_dpi = 100*floor((30000 / temp_pos(3))/100); + warning('matlabfrag:ImageTooWide',... + ['Figure width is too large for %i DPI. Reducing\n',... + 'it to %i DPI.'],old_dpi,current_dpi); + end + + if temp_pos(4) * current_dpi > 32000 + old_dpi = current_dpi; + current_dpi = 100*floor((30000 / temp_pos(4))/100); + warning('matlabfrag:defaultDPI:ImageTooHigh',... + ['Figure height is too large for %i DPI. Reducing\n',... + 'it to %i DPI.'],old_dpi,current_dpi); + end + + dpiswitch = sprintf('-r%i',current_dpi); + clear temp_units temp_pos current_dpi old_dpi + + % Export the image to an eps file + drawnow; + print(p.Results.handle,'-depsc2','-loose',dpiswitch,'-painters',FileName); + FileWait( [FileName,'.eps'] ); +else + % If using the opengl or zbuffer renderer + EpsCombine(p.Results.handle,renderer,FileName,dpiswitch,... + p.Results.debuglvl>=KEEP_TEMPFILE) +end + +if p.Results.debuglvl >= PAUSE_AFTER_PRINT + disp('PAUSING: Paused after printing'); + pause; +end + +% Pad the eps if requested +if any( p.Results.epspad ) + fh = fopen([FileName,'.eps'],'r'); + epsfile = fread(fh,inf,'uint8=>char').'; + fclose(fh); + bb = regexpi(epsfile,'\%\%BoundingBox:\s+(-*\d+)\s+(-*\d+)\s+(-*\d+)\s+(-*\d+)','tokens'); + bb = str2double(bb{1}); + epsfile = regexprep(epsfile,sprintf('%i(\\s+)%i(\\s+)%i(\\s+)%i',bb),... + sprintf('%i$1%i$2%i$3%i',bb+round(p.Results.epspad.*[-1,-1,1,1]))); + fh = fopen([FileName,'.eps'],'w'); + fwrite(fh,epsfile); + fclose(fh); +end + +% Apply the undo action to restore the image to how +% was originally +if p.Results.debuglvl >= STEP_THROUGH_ACTIONS + disp('Starting to apply undo actions'); + for ii=UndoActions.length:-1:1 + fprintf(1,'Press space to unapply: %s\n',UndoActions.( ACTION_DESC_NAME(ii) )); + pause; + UndoActions.( ACTION_FUNC_NAME(ii) )(); + end + disp('Finished applying undo actions'); +else + for ii=UndoActions.length:-1:1 + UndoActions.( ACTION_FUNC_NAME(ii) )(); + end +end + +% Flush all drawing operations +drawnow; + +% Sort by text size first +[Y,I] = sortrows( cell2mat( PsfragCmds(:,4) ) ); %#ok<*ASGLU> Required for backward compatibility +PsfragCmds = PsfragCmds(I,:); +% Now sort by colour +[Y,I] = sortrows( cell2mat( PsfragCmds(:,5) ), [3 2 1] ); +PsfragCmds = PsfragCmds(I,:); +% Now sort by font angle +[Y,I] = sortrows( cell2mat( PsfragCmds(:,6) ) ); +PsfragCmds = PsfragCmds(I,:); +% Now sort by font weight +[Y,I] = sortrows( cell2mat( PsfragCmds(:,7) ) ); +PsfragCmds = PsfragCmds(I,:); +% Now sort by whether it is 'fixed width' +[Y,I] = sortrows( cell2mat( PsfragCmds(:,8) ) ); +PsfragCmds = PsfragCmds(I,:); +% Now sort by label type +[Y,I] = sortrows( PsfragCmds(:,9) ); +PsfragCmds = PsfragCmds(I,:); +clear Y + +% Finally write the latex-file +try + fid = fopen([FileName,'.tex'],'w'); + fwrite(fid,TEXHDR); + + writeOutNegXTick = @() fprintf(fid,'\n%%\n\\def\\%s{\\mathord{\\makebox[0pt][r]{$-$}}}',NEGXTICK_COMMAND); + + FontStylePrefix = 'matlabtext'; + FontStyleId = double('A')-1; + NewFontStyle = 1; + CurrentColour = [0 0 0]; + CurrentFontSize = 0; + CurrentWeight = 0; + CurrentAngle = 0; + CurrentlyFixedWidth = 0; + CurrentType = PsfragCmds{1,9}; + + fprintf(fid,'\n%%\n%%%% <%s>',CurrentType); + if strcmpi(CurrentType,'xtick') + writeOutNegXTick(); + end + for ii=1:size(PsfragCmds,1) + % Test to see if the font size has changed + if ~(CurrentFontSize == PsfragCmds{ii,4}) + CurrentFontSize = PsfragCmds{ii,4}; + NewFontStyle = 1; + end + % Test to see if the colour has changed + if ~all(CurrentColour == PsfragCmds{ii,5}) + CurrentColour = PsfragCmds{ii,5}; + NewFontStyle = 1; + end + % Test to see fi the font angle has changed + if ~(CurrentAngle == PsfragCmds{ii,6}) + CurrentAngle = PsfragCmds{ii,6}; + NewFontStyle = 1; + end + % Test to see if the font weight has changed + if ~(CurrentWeight == PsfragCmds{ii,7}) + CurrentWeight = PsfragCmds{ii,7}; + NewFontStyle = 1; + end + % Test to see if 'fixedwidth' has changed + if ~(CurrentlyFixedWidth == PsfragCmds{ii,8}) + CurrentlyFixedWidth = PsfragCmds{ii,8}; + NewFontStyle = 1; + end + % Test to see if 'type' has changed + if ~strcmpi(CurrentType,PsfragCmds{ii,9}) + fprintf(fid,'\n%%\n%%%% ',CurrentType); + CurrentType = PsfragCmds{ii,9}; + fprintf(fid,'\n%%\n%%%% <%s>',CurrentType); + if strcmpi(CurrentType,'xtick') + writeOutNegXTick(); + end + if ~NewFontStyle + fprintf(fid,'\n%%'); + end + end + if NewFontStyle + FontStyleId = FontStyleId + 1; + if CurrentAngle; Angle = '\itshape'; + else Angle = ''; end; + if CurrentWeight; Weight = '\bfseries\boldmath'; + else Weight = ''; end; + if CurrentlyFixedWidth; Fixed = '\ttfamily'; + else Fixed = ''; end; + fprintf(fid,['\n%%\n\\providecommand\\%s%s{\\color[rgb]{%.3f,%.3f,'... + '%.3f}\\fontsize{%d}{%d}%s%s%s\\selectfont\\strut}%%'],FontStylePrefix,... + char(FontStyleId),CurrentColour(1),CurrentColour(2),... + CurrentColour(3),CurrentFontSize,CurrentFontSize,Angle,Weight,Fixed); + NewFontStyle = 0; + end + fprintf(fid,'\n\\psfrag{%s}',PsfragCmds{ii,2}); + % Only put in positioning information if it is not [bl] aligned + if ~strcmp(PsfragCmds{ii,3},'bl') || ~strcmp(PsfragCmds{ii,3},'lb') + fprintf(fid,'[%s][%s]',PsfragCmds{ii,3},PsfragCmds{ii,3}); + end + fprintf(fid,'{\\%s%s %s}%%',FontStylePrefix,... + char(FontStyleId),RemoveSpaces(PsfragCmds{ii,1})); + end + fprintf(fid,'\n%%\n%%%% ',CurrentType); + + fclose(fid); + +catch %#ok -- needed for r2007a support + err = lasterror; %#ok + if fid > 0 + fclose(fid); + end + err.stack.line + rethrow( err ); +end +% All done! Below are the sub-functions + +% Find all of the 'text' and 'axes' objects in the +% figure and dispatch the processing of them + function ProcessFigure(parent) + + % Show all of the hidden handles + hidden = get(0,'showhiddenhandles'); + set(0,'showhiddenhandles','on'); + + % Get all text and axes handles + axeshandles = findobj(parent,'Type','axes'); + texthandles = findobj(parent,'Type','text'); + + % Hide all of the hidden handles again + set(0,'showhiddenhandles',hidden); + + % Get the position of all the text objects + textpos = GetTextPos(texthandles); + + % Freeze all axes, and process ticks. + for jj=1:length(axeshandles) + ProcessTicks(axeshandles(jj)); + end + + % Process all text. + for jj=1:length(texthandles) + ProcessText(texthandles(jj),textpos{jj}); + end + end + +% Get all fo the text object's positions. + function TextPos = GetTextPos(texthandles) + TextPos = cell(1,length(texthandles)); + for jj=1:length(texthandles) + TextPos{jj} = get(texthandles(jj),'position'); + AddUndoAction('Reset text posision', @() set(texthandles(jj),'position', TextPos{jj} )); + end + end + +% Process a text handle, extracting the appropriate data +% and creating 'action' functions + function ProcessText(handle,Pos) + % Get some of the text properties. + String = get(handle,'string'); + UserData = get(handle,'UserData'); + UserString = {}; + % Test to see if the text is visible. If not, return. + if strcmpi(get(handle,'visible'),'off'); return; end; + % Process the strings alignment options + [halign,valign] = GetAlignment(handle); + % Test to see if UserData is valid. + if ischar(UserData) + if ~isempty(sscanf(UserData,'%s')) + UserString = regexp(UserData,[USERDATA_PREFIX,'(.*)'],'tokens'); + end + end + % Test for multiline strings (using cells). + if iscell(String) + % Error checking. Luckily Matlab is fairly nice with the way it + % treats its strings in figures. + assert( size(String,2) == 1 && iscellstr(String),... + 'matlabfrag:WeirdError',['Weird ''String'' formatting.\n',... + 'Please email the author, as this error should not occur.']); + % If the cell only has 1 element, then do nothing. + if size(String,1)==1 + String = String{:}; + else + temp = sprintf('\\begin{tabular}{@{}%c@{}}%s',halign,String{1}); + for jj=2:length(String) + temp = sprintf('%s\\\\%s',temp,String{jj}); + end + String = sprintf('%s\\end{tabular}',temp); + end + end + % Test for multiline strings using matrices + if size(String,1) > 1 + temp = sprintf('\\begin{tabular}{@{}%c@{}}%s',halign,... + regexprep(String(1,:),' ','~')); + for jj=2:size(String,1) + temp = sprintf('%s\\\\%s',temp,... + regexprep(String(jj,:),' ','~')); + end + String = sprintf('%s\\end{tabular}',temp); + end + % If there is no text, return. + if isempty(sscanf(String,'%s')) && isempty(UserString); return; end; + % Retrieve the common options + [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle); + % Assign a replacement action for the string + CurrentReplacement = ReplacementString(); + SetUnsetProperties('Replacing text string',handle,'String',CurrentReplacement); + % Check for a 'UserData' property, which replaces the string with latex + if ~isempty(UserString) + String = cell2mat(UserString{:}); + end + % Replacement action for the interpreter + if ~strcmpi(get(handle,'interpreter'),'none') + SetUnsetProperties('Text Interpreter to none',handle,'interpreter','none'); + end + % Make sure the final position is the same as the original one + AddAction('Reset text Pos', @() set(handle,'position',Pos) ); + + % Get the text colour + Colour = get(handle,'color'); + % Finally create the replacement command + AddPsfragCommand(String,CurrentReplacement,[valign,halign],... + FontSize,Colour,FontAngle,FontWeight,FixedWidth,'text'); + end + +% Processes the position, position mode and 'ticks' of an axis, then returns. +% Don't do anything if it is a legend + function ProcessTicks(handle) + % Return if nothing to do. + if strcmpi(get(handle,'visible'),'off'); return; end; + % If legend, freeze the axes and return. + if strcmpi(get(handle,'tag'),'legend'); + SetUnsetProperties('Legend Pos to current Pos',... + handle,'Position', get(handle,'Position') ); + return; + end; + % Make sure figure doesn't resize itself while we are messing with it. + for jj=['x' 'y' 'z'] + AutoTickLabel.(jj) = strcmpi(get(handle,[jj,'ticklabelmode']),'auto'); + end + SetUnsetProperties('TickModes to manual',handle,... + 'xlimmode','manual','ylimmode','manual','zlimmode','manual',... + 'xtickmode','manual','ytickmode','manual','ztickmode','manual',... + 'xticklabelmode','manual','yticklabelmode','manual','zticklabelmode','manual'); + SetUnsetProperties('Fix Axes Pos',handle,'position', get(handle,'position') ); + try + hlist = get(handle,'ScribeLegendListeners'); + SetUnsetProperties('Disable legend fontname listener',hlist.fontname,'enabled','off'); + catch %#ok -- required for r2007a support + err = lasterror; %#ok + if ~isempty(regexpi(err.message,'''enabled''')) + error('matlabfrag:legendlistener',... + ['Oops, it looks like Matlab has changed the way it does legend\n',... + 'callbacks. Please let me know if you see this via ',... + 'email']); + end + end + % Extract common options. + [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle); + SetUnsetProperties('Axes font to fixed-width',handle,'FontName','fixedwidth'); + FontName = 'fixedwidth'; + % Loop through all axes + for jj = ['x' 'y' 'z'] + ticklabels = get(handle,[jj,'ticklabel']); + ticks = get(handle,[jj,'tick']); + lims = get(handle,[jj,'lim']); + % If there are no ticks, skip to the next axis + if isempty(ticks) + continue; + end + % Trim the ticks (if they lay outside lims) + if AutoTickLabel.(jj) + ticks = ticks( ticks >= lims(1) ); + ticks = ticks( ticks <= lims(2) ); + SetUnsetProperties('Trimming tick labels',handle,[jj,'tick'],ticks); + end + set(handle,[jj,'tickmode'],'manual',[jj,'ticklabelmode'],'manual'); + if ~isempty(ticklabels) + tickcolour = get(handle,[jj,'color']); + + % Test to see if it is on a logarithmic scale + if strcmpi(get(handle,[jj,'scale']),'log') && AutoTickLabel.(jj) + % And all of the values are integers + ticklabelcell = mat2cell(ticklabels,ones(1,size(ticklabels,1)),size(ticklabels,2)); + if all(~isnan(str2double(ticklabelcell))) + % If so, make the labels read 10^ + ticklabels = cellfun(@(x) ['$10^{',RemoveSpaces(x),'}$'],... + ticklabelcell,'uniformoutput',0); + end + + % Test to see if there is a common factor + elseif strcmpi(get(handle,[jj,'scale']),'linear') && AutoTickLabel.(jj) + for kk=1:size(ticklabels,1) + % Find the first non-NaN ratio between tick labels and tick + % values + scale = ticks(kk)/str2double(ticklabels(kk,:)); + if ~isnan(scale); break; end; + end + + % If the scale is not 1, then we need to place a marker near the + % axis + if abs(scale-1) > 1e-3 + scale = log10(scale); + % Make sure it is an integer. + assert( abs(scale-round(scale))<1e-2, 'matlabfrag:AxesScaling:NonInteger',... + ['Non integer axes scaling. This is most likely a bug in matlabfrag.\n',... + 'Please let me know the ytick and yticklabel values for this plot.']); + LatexScale = ['$\times10^{',num2str(round(scale)),'}$']; + % Test to see if this is a 3D or 2D plot + if isempty(get(handle,'zticklabel')) &&... + all( get(handle,'view') == [0 90] ) + + %2D Plot... fairly easy. + % Common required data... + Xlims = get(handle,'xlim'); + Ylims = get(handle,'ylim'); + XAlignment = get(handle,'XAxisLocation'); + YAlignment = get(handle,'YAxisLocation'); + % 2D plot, so only x and y... + CurrentReplacement = ReplacementString(); + + % X axis scale + if strcmpi(jj,'x') + if strcmpi(XAlignment,'bottom'); + ht = text(Xlims(2),Ylims(1),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','top',... + 'parent',handle); + extent = get(ht,'extent'); + position = get(ht,'position'); + set(ht,'position',[position(1) position(2)-1.0*extent(4) position(3)]); + Alignment = 'tc'; + else + ht = text(Xlims(2),Ylims(2),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','bottom',... + 'parent',handle); + extent = get(ht,'extent'); + position = get(ht,'position'); + set(ht,'position',[position(1) position(2)+1.0*extent(4) position(3)]); + Alignment = 'bc'; + end + + % Y axis scale + else + if strcmpi(XAlignment,'bottom') + if strcmpi(YAlignment,'left') + ht = text(Xlims(1),Ylims(2),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','bottom',... + 'parent',handle); + else + ht = text(Xlims(2),Ylims(2),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','bottom',... + 'parent',handle); + end + extent = get(ht,'extent'); + position = get(ht,'position'); + set(ht,'position',[position(1) position(2)+0.5*extent(4) position(3)]); + Alignment = 'bc'; + else + if strcmpi(YAlignment,'left') + ht = text(Xlims(1),Ylims(1),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','top',... + 'parent',handle); + else + ht = text(Xlims(2),Ylims(1),CurrentReplacement,... + 'fontsize',FontSize,'fontname',FontName,... + 'HorizontalAlignment','center','VerticalAlignment','top',... + 'parent',handle); + end + extent = get(ht,'extent'); + position = get(ht,'position'); + set(ht,'position',[position(1) position(2)-0.5*extent(4) position(3)]); + Alignment = 'tc'; + end + end + + % Create the replacement command + AddPsfragCommand(LatexScale,CurrentReplacement,Alignment,FontSize,... + tickcolour,FontAngle,FontWeight,FixedWidth,[jj,'scale']); + % Delete the label + AddUndoAction('Delete axis scale', @() delete(ht) ); + else + % Why is this so hard? + warning('matlabfrag:scaled3Daxis',... + ['It looks like your %s axis is scaled on a 3D plot. Unfortunately\n',... + 'these are very hard to handle, so there may be a problem with\n',... + 'its placement. If you know of a better algorithm for placing it,\n',... + 'please let me know at zebb.prime+matlabfrag@gmail.com',... + ],jj); + % :-( + CurrentReplacement = ReplacementString(); + Xlim = get(handle,'xlim'); + Ylim = get(handle,'ylim'); + Zlim = get(handle,'zlim'); + axlen = @(x) x(2)-x(1); + switch lower( jj ) + case 'x' + ht = text(Xlim(1)+0.6*axlen(Xlim),... + Ylim(1)-0.3*axlen(Ylim),... + Zlim(1),... + CurrentReplacement,'fontsize',FontSize,... + 'fontname',FontName,'parent',handle); + Alignment = 'bl'; + case 'y' + ht = text(Xlim(1)-0.3*axlen(Xlim),... + Ylim(1)+0.6*axlen(Ylim),... + Zlim(1),... + CurrentReplacement,'fontsize',FontSize,... + 'fontname',FontName,'horizontalalignment',... + 'right','parent',handle); + Alignment = 'br'; + case 'z' + ht = text(Xlim(1),Ylim(2),Zlim(2)+0.2*axlen(Zlim),... + CurrentReplacement,'fontsize',FontSize,... + 'fontname',FontName,'horizontalalignment',... + 'right','parent',handle); + Alignment = 'br'; + otherwise + error('matlabfrag:wtf',['Bad axis; this error shouldn''t happen.\n',... + 'please report it as a bug.']); + end + % Create the replacement command + AddPsfragCommand(LatexScale,CurrentReplacement,Alignment,FontSize,... + tickcolour,FontAngle,FontWeight,FixedWidth,[jj,'scale']); + % Delete the label + AddUndoAction('DeleteAxesScale', @() delete(ht) ); + end + end + end + + % Test whether all of the ticks are numbers, if so wrap them in $ + if ~iscell(ticklabels) + ticklabels = mat2cell(ticklabels,ones(1,size(ticklabels,1)),size(ticklabels,2)); + end + TicksAreNumbers = 1; + for kk=1:size(ticklabels,1) + if isempty(ticklabels{kk,:}) + continue; + end + if isnan(str2double(ticklabels{kk,:})) + TicksAreNumbers = 0; + break; + end + end + if TicksAreNumbers + if strcmpi(jj,'x') + for kk=1:size(ticklabels) + if isempty(ticklabels{kk,:}) + continue; + end + ticklabels{kk,:} = ['$',... + RemoveSpaces( regexprep(ticklabels{kk,:},'-',['\\',NEGXTICK_COMMAND,' ']) ),... + '$']; + end + else + for kk=1:size(ticklabels) + if isempty(ticklabels{kk,:}) + continue; + end + ticklabels{kk,:} = ['$',RemoveSpaces(ticklabels{kk,:}),'$']; + end + end + end + clear TicksAreNumbers + + tickreplacements = cell(1,size(ticklabels,1)); + % Process the X and Y tick alignment + if ~strcmpi(jj,'z') + switch get(handle,[jj,'axislocation']) + case 'left' + tickalignment = 'rc'; + case 'right' + tickalignment = 'lc'; + case 'bottom' + tickalignment = 'ct'; + case 'top' + tickalignment = 'cb'; + otherwise + tickalignment = 'cr'; + warning('matlabfrag:UnknownAxisLocation',... + 'Unknown axis location defaulting to ''cr'''); + end + else + % Fixed Z tick alignment + tickalignment = 'cr'; + end + + % Now process the actual tick labels themselves... + for kk=1:size(ticklabels,1) + if isempty( ticklabels{kk,:} ) + tickreplacements{kk} = ''; + continue; + end + tickreplacements{kk} = ReplacementString(); + AddPsfragCommand(ticklabels{kk,:},tickreplacements{kk},... + tickalignment,FontSize,tickcolour,FontAngle,FontWeight,... + FixedWidth,[jj,'tick']); + end + % Now add the replacement action... + SetUnsetProperties('Tick replacement',handle,[jj,'ticklabel'],tickreplacements); + end + end + end % of ProcessTicks + +% Get the next replacement string + function CurrentReplacement = ReplacementString() + CurrentReplacement = sprintf(REPLACEMENT_FORMAT,StringCounter); + StringCounter = StringCounter+1; + end + +% Extract and process the options that are common to text labels as +% well as axes ticks + function [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle) + % First get the fontsize (making sure it is in points) + temp_prop = get(handle,'FontUnits'); + if ~strcmpi(temp_prop,'points') + SetUnsetProperties('FontUnits to points',handle,'FontUnits','points'); + end + FontSize = get(handle,'FontSize'); +% % SetUnsetProperties('FontSize to 10',handle,'Fontsize',10); + % Now get the font angle (read - italics) + switch get(handle,'FontAngle') + case 'normal' + FontAngle = 0; + case 'italic' + FontAngle = 1; + case 'oblique' + warning('matlabfrag:ObliqueFont',... + 'Nobody in their right mind uses Oblique font. Defaulting to italic.'); + FontAngle = 1; + otherwise + warning('matlabfrag:UnknownFontType',... + 'Unknown FontAngle for the string "%s"',get(handle,'String')); + FontAngle = 0; + end +% % if FontAngle +% % SetUnsetProperties('FontAngle to normal',handle,'FontAngle','normal'); +% % end + % Now get the FontWeight (read - bold) + switch get(handle,'FontWeight') + case 'light' + warning('matlabfrag:LightFontNotSupported',... + 'Light FontWeight does not really translate to LaTeX... Defaulting to normal.'); + FontWeight = 0; + case 'normal' + FontWeight = 0; + case 'demi' + warning('matlabfrag:DemiFontNotSupported',... + 'Demi FontWeight does not really translate to LaTeX... Defaulting to normal.'); + FontWeight = 0; + case 'bold' + FontWeight = 1; + otherwise + warning('matlabfrag:UnknownFontWeight',... + 'Unknown FontWeight for the string %s',get(handle,'String')); + end +% % if FontWeight +% % SetUnsetProperties('FontWeight to normal',handle,'FontWeight','normal'); +% % end + % Test to see if the font is 'fixed width' + if strcmpi(get(handle,'FontName'),'FixedWidth') + FixedWidth = 1; + else + FixedWidth = 0; + end +% % if ~FixedWidth +% % SetUnsetProperties('Set text to FixedWidth',handle,'FontName','fixed-width'); +% % end + end + +% Adds a PsFrag command to the cell. This is a function to ensure allow a +% standard calling convention to be established. + function AddPsfragCommand(LatexString,ReplacementString,Alignment,... + FontSize,Colour,FontAngle,FontWeight,FixedWidth,Type) + PsfragCmds(size(PsfragCmds,1)+1,:) = {LatexString,ReplacementString,... + Alignment,FontSize,Colour,FontAngle,FontWeight,FixedWidth,Type}; + end + +% Set and then unset some handle properties using 'Actions' and +% 'UndoActions' + function SetUnsetProperties(description,handle,varargin) + Props = varargin(1:2:end); + PropVals = varargin(2:2:end); + TempPropVals = get(handle,Props); + AddAction(description, @() set(handle,Props,PropVals) ); + AddUndoAction(description, @() set(handle,Props,TempPropVals) ); + end + +% Add an 'action' function to the list of actions to perform before the +% image is saved. + function AddAction(description,action) + Actions.length = Actions.length + 1; + Actions.( ACTION_FUNC_NAME( Actions.length ) ) = action; + Actions.( ACTION_DESC_NAME( Actions.length ) ) = description; + end + +% Adds an 'undo-action' function to the list... these get processed after +% the image has been saved, to restore the screen state. + function AddUndoAction(description,action) + UndoActions.length = UndoActions.length + 1; + UndoActions.( ACTION_FUNC_NAME( UndoActions.length ) ) = action; + UndoActions.( ACTION_DESC_NAME( UndoActions.length ) ) = description; + end + +% Remove leading and trailing edge white spaces +% from any string. + function cropped_string = RemoveSpaces(string) + if iscell(string) + string = string{:}; + end + if isempty( string ) + cropped_string = string; + return; + end + if all( string == ' ' ) + cropped_string = ''; + return; + end + I = regexp(string,'[^\s]'); + cropped_string = string(I(1):I(end)); + if cropped_string(end) == '\' + cropped_string = [ cropped_string, ' ' ]; + end + end + + function [halign,valign] = GetAlignment(handle) + HAlign = get(handle,'HorizontalAlignment'); + switch HAlign + case 'left' + halign = 'l'; + case 'right' + halign = 'r'; + case 'center' + halign = 'c'; + otherwise + warning('matlabfrag:UnknownHorizAlign',... + 'Unknown text horizontal alignment for "%s", defaulting to left',string); + halign = 'l'; + end + VAlign = get(handle,'VerticalAlignment'); + switch VAlign + case {'baseline','bottom','base'} + valign = 'b'; + case {'top','cap'} + valign = 't'; + case {'middle'} + valign = 'c'; + otherwise + warning('matlabfrag:UnknownVertAlign',... + 'Unknown text vertical alignment for "%s", defaulting to bottom',string); + valign = 'l'; + end + end + +% Busy waits for a file to finish being created. This is necessary because +% on some platforms the file isn't available immediately after performing a +% print. + function FileWait(filename) + counter = 0; + while ~exist(filename,'file') + pause(0.05); + assert( counter < 100, 'matlabfrag:filetimeout',... + 'File Timeout. This occured after printing %s and trying to then read it.',filename); + counter = counter + 1; + end + end +% Print two versions of the file, one renderered with the renderer of +% choice, and another rendererd with painters. Then perform some epscombine +% magic to recombine them. + function EpsCombine(handle,renderer,filename,dpiswitch,keep_tempfile) + TEXTOBJ_REGEXP = ['-?\d+\s+-?\d+\s+mt(\s+-?\d+\s+rotate)?',... + '\s+\(.+?\)\s+s',... + '(\s+-?\d+\s+rotate)?']; + TEXTHDR_REGEXP = '%%IncludeResource:\s+font.*?\n.?\n'; + if keep_tempfile + tmp_file = [filename,'-painters']; + else + tmp_file = tempname; + end + + % Show all of the hidden handles + hidden = get(0,'showhiddenhandles'); + set(0,'showhiddenhandles','on'); + + ht = findobj(handle,'type','text'); + ht = findobj(ht,'visible','on'); + ha = findobj(handle,'type','axes'); + + % Hide all of the text handles again + set(0,'showhiddenhandles',hidden); + + % Make the text invisible + set(ht,'visible','off'); + hnam = @(x) ['h',num2str(x)]; + for jj=1:length(ha) + tickvals.(hnam(jj)).xtl = get(ha(jj),'xticklabel'); + tickvals.(hnam(jj)).ytl = get(ha(jj),'yticklabel'); + tickvals.(hnam(jj)).ztl = get(ha(jj),'zticklabel'); + set(ha(jj),'xticklabel','','yticklabel','','zticklabel',''); + end + % Now print it. + drawnow; + print(handle,'-depsc2','-loose',dpiswitch,... + ['-',renderer],filename); + FileWait([filename,'.eps']); + % Restore the text + set(ht,'visible','on'); + for jj=1:length(ha) + set(ha(jj),'xticklabel',tickvals.(hnam(jj)).xtl); + set(ha(jj),'yticklabel',tickvals.(hnam(jj)).ytl); + set(ha(jj),'zticklabel',tickvals.(hnam(jj)).ztl); + end + % Now print a painters version. + drawnow; + print(handle,'-depsc2','-loose',dpiswitch,... + '-painters',tmp_file); + FileWait([tmp_file,'.eps']); + % Open it up and extract the text + try + fh = fopen([tmp_file,'.eps'],'r'); + paintersfile = fread(fh,inf,'uint8=>char').'; + fh = fclose(fh); + catch %#ok -- required for r2007a support + err = lasterror; %#ok + if fh > 0 + fh = close(fh); + end + rethrow( err ); + end + if ~keep_tempfile + delete([tmp_file,'.eps']); + end + textobj = regexpi(paintersfile,TEXTOBJ_REGEXP,'match'); + textobjpos = regexpi(paintersfile,TEXTOBJ_REGEXP); + texthdr = regexpi(paintersfile,TEXTHDR_REGEXP,'match'); + texthdrpos = regexpi(paintersfile,TEXTHDR_REGEXP); + textData = cell(length(textobjpos)+length(texthdrpos),2); + textData(:,1) = num2cell([texthdrpos.';textobjpos.']); + textData(:,2) = [texthdr,textobj].'; + [Ysort,Isort] = sortrows( cell2mat( textData(:,1) ) ); + textData = textData(Isort,:); + + % Open up the target file, and read the contents. + try + fh = fopen([filename,'.eps'],'r'); + epsfile = fread(fh,inf,'uint8=>char').'; + fh = fclose(fh); + catch %#ok -- this is required for r2007a support + err = lasterror; %#ok + if fh > 0 + fh = close(fh); + end + rethrow( err ); + end + % Insert the new text + findex = regexp(epsfile,'end %%Color Dict'); + epsfile = sprintf('%s\n\n%s\n%s',... + epsfile(1:findex-1),... + sprintf('%s\n',textData{:,2}),... + epsfile(findex:end)); + try + fh = fopen([filename,'.eps'],'w'); + fwrite(fh,epsfile); + fh = fclose(fh); + catch %#ok -- this is required for r2007a support + err = lasterror; %#ok + if fh > 0 + fh = fclose(fh); + end + rethrow( err ); + end + end + +% Test to see if there is any text in the figure + function NoText = FigureHasNoText(p) + NoText = 0; + + hidden = get(0,'showhiddenhandles'); + set(0,'showhiddenhandles','on'); + tempht = findobj(p.Results.handle,'type','text','visible','on'); + tempha = findobj(p.Results.handle,'type','axes','visible','on'); + set(0,'showhiddenhandles',hidden); + + for kk=tempht.' + temptext = get(kk,'string'); + if ischar(temptext) + temptext = mat2cell(temptext,ones(1,size(temptext,1))); + end + if isempty( regexp( temptext, '\S', 'once' )); + tempht = setxor(tempht,kk); + end + end + + for kk=tempha.' + if isempty( get(kk,'xticklabel') ) + if isempty( get(kk,'yticklabel') ) + if isempty( get(kk,'zticklabel') ) + tempha = setxor(tempha,kk); + end + end + end + end + + if isempty(tempht) && isempty(tempha) + % No Text! Why are you using this then? + warning('matlabfrag:noText',['No text in image. You would be better off ',... + 'using a function like savefig.\n',... + '.tex file will not be created.']); + + % Set up the figure + OrigUnits = get(p.Results.handle,'units'); + set(p.Results.handle,'units','centimeters'); + Pos = get(p.Results.handle,'position'); + OrigPPos = get(p.Results.handle,{'paperunits','paperposition'}); + set(p.Results.handle,'paperunits','centimeters','paperposition',Pos); + + % Test to see if the directory (if specified) exists + [pathstr,namestr] = fileparts(p.Results.FileName); + if ~isempty(pathstr) + if ~exist(['./',pathstr],'dir') + mkdir(pathstr); + end + % Tidy up the FileName + FileName = [pathstr,filesep,namestr]; + else + FileName = namestr; + end + + % Print the image + print(p.Results.handle,'-depsc2',['-',p.Results.renderer],... + sprintf('-r%i',p.Results.dpi),'-loose',FileName); + + % Restore the figure + set(p.Results.handle,'units',OrigUnits,'paperunits',... + OrigPPos{1},'paperposition',OrigPPos{2}); + + NoText = 1; + end + end + +end % of matlabfrag(FileName,p.Results.handle) diff --git a/masci_tools/tools/banddos_tool/mlf2pdf.m b/masci_tools/tools/banddos_tool/mlf2pdf.m new file mode 100644 index 000000000..02669e6c9 --- /dev/null +++ b/masci_tools/tools/banddos_tool/mlf2pdf.m @@ -0,0 +1,120 @@ +% MLF2PDF prints a PDF figure for inclusion in LaTeX documents, with +% LaTeX fonts. It creates a complete pdf-file with annotation of the +% figure (titles, labels and texts) and graphics (lines,arrows,markers, +% ...). This function uses the matlabfrag function and makes simply a +% concatenation of the text part and the graphical part in a single PDF +% file. It requires: +% +% MATLAB | OTHER +% -----------------|---------------------------- +% matlabfrag.m | pdflatex +% +% +% USAGE: +% ------------------------ +% +% mlf2pdf creates the PDF file of the current graphical figure (CGF) +% named LaTeXfile.pdf +% +% mlf2pdf(H) creates the PDF file from the graphical figure with +% handle H, named LaTeXfile.pdf +% +% mlf2pdf(H,FILENAME) creates the PDF file from the graphical figure +% with handle H, named FILENAME.PDF (FILENAME is a character array of +% the filename, with or without the extension .PDF) +% +% mlf2pdf(H,FILENAME,PACKAGES) to adding +% packages such as fonts, mathfont,... +% ex: PACKAGES = 'amssymb, times' +% + +function mlf2pdf(h,FileName,Packages) + +if nargin < 2 + FileName='LaTeXfile'; +end + +if nargin < 1 + h=gcf; +end + +TempName = strcat('TEMP',num2str(round(rand*10000))); %Generate random file name + +if ~exist('matlabfrag.m') + disp('MatLabFrag M-file does not exist or is not in the MATLAB''s search path.'); + disp('This file can be downloaded at: http://www.mathworks.com/matlabcentral/fileexchange'); + disp(' Try again...'); + return; +end + + matlabfrag(TempName,'handle',h); %call matlabfrag to export figure to .eps and .tex file. + +%------------------------------------------------------- +% Temporary LaTeX file +%------------------------------------------------------- +fid = fopen(strcat(TempName,'2.tex'),'w'); + +fprintf(fid,'\\documentclass[11pt, oneside]{article}\n'); +fprintf(fid,'\\usepackage{graphicx}\n'); +fprintf(fid,'\\usepackage{amsmath}\n'); +fprintf(fid,'\\usepackage[T1]{fontenc}\n'); +fprintf(fid,'\\usepackage[latin1]{inputenc}\n'); +fprintf(fid,'\\usepackage{ae}\n'); +fprintf(fid,'\\usepackage{psfrag}\n'); +fprintf(fid,'\\usepackage{color}\n'); +fprintf(fid,'\\usepackage{pstool}\n'); + +if nargin==3 + fprintf(fid,'\\usepackage{%s}\n',Packages); % Suplementary packages +end +fprintf(fid,'\\pagestyle{empty}\n'); +fprintf(fid,' \n'); +fprintf(fid,'\\begin{document}\n'); +fprintf(fid,' \\begin{figure}\n'); +fprintf(fid,' \\centering\n'); +fprintf(fid,' \\psfragfig{%s}\n',TempName); +fprintf(fid,' \\end{figure}\n'); +fprintf(fid,' \n'); +fprintf(fid,'\\end{document}\n'); +fclose(fid); + +%------------------------------------------------------- +% LaTeX Command +%------------------------------------------------------- +Str=sprintf('pdflatex -shell-escape --src -interaction=nonstopmode %s2.tex',TempName); +disp(sprintf('\n[LaTeX Command] %s',Str)); +[hdos,wdos]=system(Str); + +if hdos ~=0 + if isunix==0 + dos(sprintf('del %s*',TempName)); + else + unix(sprintf('rm %s*',TempName)); + end + error('Error %d -- LATEX:\n%s',hdos ,wdos); + return; +end + +%------------------------------------------------------- +% Rename TempFile to FileName and delete FileName before (if it exists) +%------------------------------------------------------- +if isunix==0 + dos(sprintf('del %s.pdf',FileName)); + dos(sprintf('ren %s.pdf %s.pdf',TempName,FileName)); +else + unix(sprintf('rm %s.pdf',FileName)); + unix(sprintf('mv %s.pdf %s.pdf',TempName,FileName)); +end +%------------------------------------------------------- +% Success +%------------------------------------------------------- + disp(sprintf('... OK!\nPDF file [%s.pdf] has been created in the current directory\n',FileName)); + %------------------------------------------------------- +% Delete all the temporary files +%------------------------------------------------------- +if isunix==0 + dos(sprintf('del %s*',TempName)); +else + unix(sprintf('rm %s*',TempName)); +end +return; diff --git a/masci_tools/tools/molecule3D.m b/masci_tools/tools/banddos_tool/molecule3D.m similarity index 96% rename from masci_tools/tools/molecule3D.m rename to masci_tools/tools/banddos_tool/molecule3D.m index 0cafba31d..3e3368ee9 100644 --- a/masci_tools/tools/molecule3D.m +++ b/masci_tools/tools/banddos_tool/molecule3D.m @@ -183,6 +183,9 @@ case 'Ti', c = [0.6 0.6 0.6]; case 'Fe', c = [0.9 0.5 0.1]; case 'Si', c = [0.3 0.3 0.8]; + case 'Mo', c = [0.9 0.7 0.5]; + case 'Se', c = [0.9 0.9 0.2]; + case 'P', c = [0.5 0.9 0.2]; otherwise, c = [0.9 0.5 1.0]; end @@ -195,6 +198,10 @@ case 'O', r = 0.5; case 'N', r = 0.5; case 'I', r = 0.6; - case 'Si',r = 0.7; + case 'Si',r = 0.6; + case 'Mo',r = 0.8; + case 'Se',r = 0.6; + case 'S',r = 0.6; + case 'P',r =0.6; otherwise, r = 0.5; end diff --git a/masci_tools/tools/banddos_tool/plotting.m b/masci_tools/tools/banddos_tool/plotting.m new file mode 100644 index 000000000..20d378df7 --- /dev/null +++ b/masci_tools/tools/banddos_tool/plotting.m @@ -0,0 +1,116 @@ +if app.dipoleCheckBox.Value + color_set=[0.6,0.3,0]; %CMY + for i=dipole_min:dipole_max + for j=dipole_min:dipole_max + colormat=0.5*[color_set(1)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));color_set(2)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));color_set(3)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));]; + element_size = 1*(dipole_mat(i,j,:)+dipole_mat(j,i,:)).^1.5+0.0001; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),element_size,transpose(colormat),'fill') + end + end +end +if gw==1 + if jsp==2 + color_set=[0,1,1]; %CMY + else + color_set=[0.6,0.3,0]; %CMY + end +else + if jsp==2 + color_set=[1.5,0,0]; %CMY + else + color_set=[0.4,0.7,1]; %CMY + end +end + +if (app.backgroundCheckBox.Value) + if app.highlightCheckBox.Value + color_set_bg=[1,0.89,0.1]; %CMY + select_ev=app.stateEditField.Value; + if (app.plus1CheckBox.Value) + select_ev=[app.stateEditField.Value,app.stateEditField.Value+1]; + end + if (app.minus1CheckBox.Value) + select_ev=[app.stateEditField.Value,app.stateEditField.Value-1]; + end + if (app.plus1CheckBox.Value && app.minus1CheckBox.Value) + select_ev=[app.stateEditField.Value-1,app.stateEditField.Value,app.stateEditField.Value+1]; + end + else + select_ev=1:size(eigenvalues,1); + color_set_bg=[0.8,0.8,0.8]; + end + for i=select_ev; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),app.sizeEditField.Value,color_set_bg,'fill') + end +end +if bandcharacter==0 + if atomtype~=0 + maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); + atom_typ=atomtype; + for i=1:size(eigenvalues,1) + %colormat=[1-weights(i,:,jsp);0.8*ones(1,size(weights(i,:,jsp),2));0.8*ones(1,size(weights(i,:,jsp),2))]; + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); + l_char=l_char/maximum; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end + elseif atomtype==0 + maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); + %l_char=l_char/maximum; + %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') + if app.SOCCheckBox.Value + l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); + l_char=l_char/maximum; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + else + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') + end + end + end +elseif atomtype==0 + if bandcharacter~=0 + maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); + bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); + l_char=l_char/maximum; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end + end +else + maximum=max(max(max(max(l_charges(:,:,:,:,jsp))))); + bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) + atom_typ=atomtype; + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); + l_char=l_char/maximum; + scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end +end +if app.compareCheckBox.Value + eigenvalues_2=h5read(app.FilenamecompareEditField.Value,'/Local/BS/eigenvalues'); %eig;kpt;jsp + kpts_2=h5read(app.FilenamecompareEditField.Value,'/kpts/coordinates'); + b_mat_2=h5read(app.FilenamecompareEditField.Value,'/cell/reciprocalCell'); + fermi_2=h5readatt(app.FilenamecompareEditField.Value,'/general','lastFermiEnergy'); + weights_2=ones(size(eigenvalues_2)); + for i=1:size(kpts_2,2) + kpts_2(1:3,i)=b_mat_2'*kpts_2(1:3,i); + end + kpts_dist_2=zeros(1,size(kpts_2,2)); + kpts_dist_2(1)=0; + for i=2:size(kpts_2,2) + kpts_dist_2(i)=kpts_dist_2(i-1)+sqrt((kpts_2(:,i)-kpts_2(:,i-1))'*(kpts_2(:,i)-kpts_2(:,i-1))); + end + eigenvalues_2=(eigenvalues_2-fermi_2)*27.2; + color_set=[1.5,0,0]; + for i=1:size(eigenvalues_2,1) + colormat=[color_set(1)*(1-0.5*weights_2(i,:,jsp));color_set(2)*(1-0.5*weights_2(i,:,jsp));color_set(3)*(1-0.5*weights_2(i,:,jsp))]; + scatter(app.UIAxes,kpts_dist_2,eigenvalues_2(i,:,jsp),app.pointsizecompareEditField.Value*transpose(squeeze(weights_2(i,:,jsp).^def)),transpose(colormat),'fill') + end +end +hold(app.UIAxes,'off') diff --git a/masci_tools/tools/banddos_tool/saving_pdf.m b/masci_tools/tools/banddos_tool/saving_pdf.m new file mode 100644 index 000000000..1afad863f --- /dev/null +++ b/masci_tools/tools/banddos_tool/saving_pdf.m @@ -0,0 +1,151 @@ +%------adapt plot info/label for latex--------------- +special_points_name=deblank(special_points_name); +for i=1:size(special_points_name,1) + temp=strjoin(special_points_name(i)); + if temp=='g' + special_points_name(i) ={'$\mathrm{\Gamma}$'}; + else + special_points_name(i)=special_points_name(i); + end +end +figure(99) +hold on +grid on +ylabel('$E-E_{F} (\mathrm{eV})$') % y-axis label +if (app.replaceButton.Value) || (app.compareButton.Value) + ylabel('$E-E_{F_{KS}} (\mathrm{eV})$') % y-axis label +end +set(gca,'XTick',kpts_dist(special_points_pos)) +set(gca,'XTickLabel',special_points_name) +if app.on_kpt_maxCheckBox.Value + axis([min(kpts_dist),max(kpts_dist(app.kpt_maxEditField.Value)),app.yMinEditField.Value,app.yMaxEditField.Value]) +else + axis([min(kpts_dist),max(kpts_dist),app.yMinEditField.Value,app.yMaxEditField.Value]) +end +%line([0,0],[max(kpts_dist),0]) + +if app.dipoleCheckBox.Value + caxis([0 (app.yMaxEditField.Value-app.yMinEditField.Value)]); + colormap('hot') + for i=dipole_min:dipole_max + for j=dipole_min:dipole_max + colormat=abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp)); + element_size = 1*(dipole_mat(i,j,:)+dipole_mat(j,i,:)).^1.5+0.0001; + scatter(kpts_dist,eigenvalues(i,:,jsp),element_size,colormat,'fill') + end + end + h=colorbar; + ylabel(h, 'transition Energy [eV]') +end +% i=dipole_min+floor((dipole_max-dipole_min)/2); +% colorrange=linspace(app.yMinEditField.Value,app.yMaxEditField.Value,10); +% colormat=0.5*[color_set(1)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));color_set(2)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));color_set(3)*abs(eigenvalues(i,:,jsp)-eigenvalues(j,:,jsp));]; +% colormat=colormat./max(max(colormat)); +% colormap(colormat') +% colorbar('Ticks',[]) + +if gw==1 + if jsp==2 + color_set=[0,1,1]; %CMY + else + color_set=[0.6,0.3,0]; %CMY + end +else + if jsp==2 + color_set=[1.5,0,0]; %CMY + else + color_set=[0.4,0.7,1]; %CMY + end +end + +if (app.backgroundCheckBox.Value) + if app.highlightCheckBox.Value + color_set_bg=[1,0.89,0.1]; %CMY + select_ev=app.stateEditField.Value; + if (app.plus1CheckBox.Value) + select_ev=[app.stateEditField.Value,app.stateEditField.Value+1]; + end + if (app.minus1CheckBox.Value) + select_ev=[app.stateEditField.Value,app.stateEditField.Value-1]; + end + if (app.plus1CheckBox.Value && app.minus1CheckBox.Value) + select_ev=[app.stateEditField.Value-1,app.stateEditField.Value,app.stateEditField.Value+1]; + end + else + select_ev=1:size(eigenvalues,1); + color_set_bg=[0.8,0.8,0.8]; + end + for i=select_ev + scatter(kpts_dist,eigenvalues(i,:,jsp),app.sizeEditField.Value,color_set_bg,'fill') + end +end +if bandcharacter==0 + if atomtype~=0 + maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); + atom_typ=atomtype; + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); + l_char=l_char/maximum; + scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end + elseif atomtype==0 + maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); + %l_char=l_char/maximum; + %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') + if app.SOCCheckBox.Value + l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); + l_char=l_char/maximum; + scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + else + scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') + end + end + end +elseif atomtype==0 + if bandcharacter~=0 + maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); + bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); + l_char=l_char/maximum; + scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end + end +else + maximum=max(max(max(max(l_charges)))); + bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) + atom_typ=atomtype; + for i=1:size(eigenvalues,1) + colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; + l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); + l_char=l_char./maximum; + scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') + end +end +if app.compareCheckBox.Value + eigenvalues_2=h5read(app.FilenamecompareEditField.Value,'/Local/BS/eigenvalues'); %eig;kpt;jsp + kpts_2=h5read(app.FilenamecompareEditField.Value,'/kpts/coordinates'); + b_mat_2=h5read(app.FilenamecompareEditField.Value,'/cell/reciprocalCell'); + fermi_2=h5readatt(app.FilenamecompareEditField.Value,'/general','lastFermiEnergy'); + weights_2=ones(size(eigenvalues_2)); + for i=1:size(kpts_2,2) + kpts_2(1:3,i)=b_mat_2'*kpts_2(1:3,i); + end + kpts_dist_2=zeros(1,size(kpts_2,2)); + kpts_dist_2(1)=0; + for i=2:size(kpts_2,2) + kpts_dist_2(i)=kpts_dist_2(i-1)+sqrt((kpts_2(:,i)-kpts_2(:,i-1))'*(kpts_2(:,i)-kpts_2(:,i-1))); + end + eigenvalues_2=(eigenvalues_2-fermi_2)*27.2; + color_set=[1.5,0,0]; + for i=1:size(eigenvalues_2,1) + colormat=[color_set(1)*(1-0.5*weights_2(i,:,jsp));color_set(2)*(1-0.5*weights_2(i,:,jsp));color_set(3)*(1-0.5*weights_2(i,:,jsp))]; + scatter(kpts_dist_2,eigenvalues_2(i,:,jsp),app.pointsizecompareEditField.Value*transpose(squeeze(weights_2(i,:,jsp).^def)),transpose(colormat),'fill') + end +end +hold off diff --git a/masci_tools/tools/saving_txt.m b/masci_tools/tools/banddos_tool/saving_txt.m similarity index 100% rename from masci_tools/tools/saving_txt.m rename to masci_tools/tools/banddos_tool/saving_txt.m diff --git a/masci_tools/tools/cf_calculation.py b/masci_tools/tools/cf_calculation.py index 4dc9a4a17..fc1a1fae1 100644 --- a/masci_tools/tools/cf_calculation.py +++ b/masci_tools/tools/cf_calculation.py @@ -247,7 +247,11 @@ def readCDN(self, *args, **kwargs): kwargs['atom_type'] = kwargs.pop('atomType') self.read_charge_density(*args, **kwargs) - def read_charge_density(self, file: FileLike | h5py.File, atom_type: int | None = None, header: int = 0) -> None: + def read_charge_density(self, + file: FileLike | h5py.File, + atom_type: int | None = None, + header: int = 0, + atomic_cdn: bool = True) -> None: """Reads in the normed charge density for the CF coefficient calculation If hdf files are given also the muffin tin radius is read in @@ -265,11 +269,13 @@ def read_charge_density(self, file: FileLike | h5py.File, atom_type: int | None _, extension = os.path.splitext(file) if extension == '.hdf': with h5py.File(file, 'r') as hdffile: - self.__readcdnHDF(hdffile, atom_type=atom_type) + self.__readcdnHDF(hdffile, atom_type=atom_type, atomic_cdn=atomic_cdn) else: + if not atomic_cdn: + raise ValueError('The complete spherical charge density is not available for txt files') self.__readcdntxt(file, header=header) else: - self.__readcdnHDF(file, atom_type) + self.__readcdnHDF(file, atom_type=atom_type, atomic_cdn=atomic_cdn) def __readpotHDF(self, hdffile, atom_type=None): """Read in the potential from a HDF file @@ -359,7 +365,7 @@ def __readpottxt(self, file, index, header=0, complexData=True): self.vlm['rmesh'] = np.array(self.vlm['rmesh']) self.vlm['RMT'] = max(self.vlm['rmesh']) - def __readcdnHDF(self, hdffile, atom_type=None): + def __readcdnHDF(self, hdffile, atom_type=None, atomic_cdn=True): """Read in the charge density from a HDF file """ @@ -396,9 +402,14 @@ def __readcdnHDF(self, hdffile, atom_type=None): self.cdn['RMT'] = _cdn.attrs['RMT'][0] _rmesh = _cdn.get('rmesh') self.cdn['rmesh'] = np.array(_rmesh) - _data = _cdn.get('cdn') - self.cdn['data'] = np.array(_data) - + if atomic_cdn: + _data = _cdn.get('cdn') + self.cdn['data'] = np.array(_data) + else: + _data = _cdn.get('cdn_spherical') + if _data is None: + raise ValueError(f'Complete spherical charge density is not available in {cdn_group}') + self.cdn['data'] = np.array(_data) else: raise ValueError(f'No charge density for atom_type {atom_type} found in {hdffile}') @@ -897,8 +908,6 @@ def plot_crystal_field_potential(cfcoeffs, show=False, save_plots=False, colorbar=False, - vmin=-maxv, - vmax=maxv, **kwargs) if np.abs(phi_grid - phi).min() > 1e-5: @@ -950,8 +959,6 @@ def plot_crystal_field_potential(cfcoeffs, show=False, save_plots=False, colorbar=False, - vmin=-maxv, - vmax=maxv, **kwargs) mpl_plotter.show_colorbar(ax) diff --git a/masci_tools/tools/greensf_calculations.py b/masci_tools/tools/greensf_calculations.py index 973bb80b9..216046982 100644 --- a/masci_tools/tools/greensf_calculations.py +++ b/masci_tools/tools/greensf_calculations.py @@ -9,56 +9,170 @@ from __future__ import annotations from .greensfunction import intersite_shells, intersite_shells_from_file +from masci_tools.io.common_functions import get_pauli_matrix import numpy as np +import pandas as pd from scipy import constants from collections import defaultdict +from typing import Any + +try: + from typing import Literal +except ImportError: + from typing_extensions import Literal #type:ignore + +#TODO: +# - Integration as one numpy operation +# - Parallelization/threading +# - multiple blocks/orbital contributions +# - custom decompositions (e.g. e2g/t2g) + + +def calculate_heisenberg_jij( + hdffileORgreensfunctions, + reference_atom, + onsite_delta, + max_shells=None, +): + r""" + Calculate the Heisenberg exchange constants form Green's functions using the formula + + .. math:: + J_{ij} = \frac{1}{4\pi} \mathrm{Im}\ \mathrm{Tr_L} \int_{-\infty}^{E_F}\!\mathrm{dz} \Delta_iG^\uparrow_{ij}(z)\Delta_jG^\downarrow_{ji}(z) + + :param hdffileORgreensfunctions: either pat/file-like object for the ``greensf.hdf`` file to use or list of :py:class:`~masci_tools.tools.greensfunction.GreensFunction` + :param reference_atom: integer index of the atom to calculate the Jijs from + :param onsite_delta: List of floats containing the onsite exchange splitting for each atom type and l-channel + :param max_shells: optional int, if given only the first max_shells shells are constructed + + :returns: pandas DataFrame containing all the Jij constants + """ + + shell_function = intersite_shells_from_file + if isinstance(hdffileORgreensfunctions, list): + shell_function = intersite_shells + shells = shell_function(hdffileORgreensfunctions, reference_atom, max_shells=max_shells) + + jij_constants: dict[str, list[Any]] = defaultdict(list) + + for dist, g1, g2 in shells: + + dist = round(dist, 12) + + g1.to_global_frame() + g2.to_global_frame() + + gij = g1.energy_dependence(both_contours=True, spin=1) + gji = g2.energy_dependence(both_contours=True, spin=2) + + delta_square = onsite_delta[g1.atomType - 1, g1.l] * onsite_delta[g1.atomTypep - 1, g1.l] + weights = np.array([g1.weights, -g1.weights.conj()]).T + integral = np.einsum('zm,zijm,zjim->', weights, gij, gji) + jij = 0.5 * 1 / (8.0 * np.pi * 1j) * delta_square * integral -def calculate_heisenberg_jij(hdffileORgreensfunctions, reference_atom, onsite_delta, show=False): + jij_constants['R'].append(dist) + jij_constants['R_ij_x'].append(g1.atomDiff.tolist()[0]) + jij_constants['R_ij_y'].append(g1.atomDiff.tolist()[1]) + jij_constants['R_ij_z'].append(g1.atomDiff.tolist()[2]) + jij_constants['Atom i'].append(g1.extras['atom_label']) + jij_constants['Atom j'].append(g1.extras['atom_labelp']) + jij_constants['J_ij'].append(jij.real * 1000) #Convert to meV + + return pd.DataFrame.from_dict(jij_constants) + + +def calculate_heisenberg_tensor(hdffileORgreensfunctions, reference_atom, onsite_delta, max_shells=None): r""" - Calculate the Heisenberg exchange constants form Green's functions using the formula + Calculate the Heisenberg exchange tensor :math:`\mathbf{J}` from Green's functions using the formula .. math:: - J_{ij} = \frac{1}{4\pi} \mathrm{Im}\ \mathrm{Tr_L} \int_{-\infty}^{E_F}\!\mathrm{dz} \Delta_iG_{ij}(z)\Delta_jG_{ji}(z) + J^{\alpha\beta}_{ij} = \frac{1}{4\pi} \mathrm{Im}\ \mathrm{Tr_L} \int_{-\infty}^{E_F}\!\mathrm{dz} \Delta_i\sigma_{\alpha}G_{ij}(z)\Delta_j\sigma_{\beta}G_{ji}(z) + + for all :math:`\alpha\ \mathrm{and}\ \beta=x,y,z`. :param hdffileORgreensfunctions: either pat/file-like object for the ``greensf.hdf`` file to use or list of :py:class:`~masci_tools.tools.greensfunction.GreensFunction` :param reference_atom: integer index of the atom to calculate the Jijs from :param onsite_delta: List of floats containing the onsite exchange splitting for each atom type and l-channel - :param show: bool if True additional information about the used Greens functions is printed out + :param max_shells: optional int, if given only the first max_shells shells are constructed - :returns: dict mapping the distances to all the calculated Jijs for that distance + :returns: pandas DataFrame containing all the J_xx, J_xy, etc. constants """ + shell_function = intersite_shells_from_file if isinstance(hdffileORgreensfunctions, list): - shells = intersite_shells(hdffileORgreensfunctions, reference_atom, show=show) - else: - shells = intersite_shells_from_file(hdffileORgreensfunctions, reference_atom, show=show) + shell_function = intersite_shells + shells = shell_function(hdffileORgreensfunctions, reference_atom, max_shells=max_shells) - jij_constants: dict[float, list[float]] = defaultdict(list) + jij_tensor: dict[str, list[Any]] = defaultdict(list) for dist, g1, g2 in shells: dist = round(dist, 12) - jij = 0.0 - gij = g1.energy_dependence(spin=1, both_contours=True) - gji = g2.energy_dependence(spin=2, both_contours=True) + g1.to_global_frame() + g2.to_global_frame() + gij = g1.energy_dependence(both_contours=True) + gji = g2.energy_dependence(both_contours=True) - for weight, gijz, gjiz in zip(g1.weights, gij, gji): + delta_square = onsite_delta[g1.atomType - 1, g1.l] * onsite_delta[g1.atomTypep - 1, g1.l] + weights = np.array([g1.weights, -g1.weights.conj()]).T - jij += 0.5 * 1/(8.0*np.pi*1j) * onsite_delta[g1.atomType-1,g1.l] * onsite_delta[g1.atomTypep-1,g1.l]\ - * (weight * np.trace(gijz[...,0] @ gjiz[...,0]) \ - - weight.conj() * np.trace(gijz[...,1] @ gjiz[...,1])) + jij_tensor['R'].append(dist) + jij_tensor['R_ij_x'].append(g1.atomDiff.tolist()[0]) + jij_tensor['R_ij_y'].append(g1.atomDiff.tolist()[1]) + jij_tensor['R_ij_z'].append(g1.atomDiff.tolist()[2]) + jij_tensor['Atom i'].append(g1.extras['atom_label']) + jij_tensor['Atom j'].append(g1.extras['atom_labelp']) - jij_constants[dist].append(jij.real * 1000.0) - if show: - print(f'distance: {dist}; J_{g1.l}{g1.lp}: {jij.real*1000.0} meV') + for sigmai_str in ('x', 'y', 'z'): + for sigmaj_str in ('x', 'y', 'z'): - if show: - print(f'J_0 calculated as sum of J_ij constants: {sum(np.sum(jijs) for jijs in jij_constants.values())} meV') + sigmai = get_pauli_matrix(sigmai_str) + sigmaj = get_pauli_matrix(sigmaj_str) + + integral = np.einsum('zm,ab,zijbcm,cd,zjidam->', weights, sigmai, gij, sigmaj, gji) + jij = 1 / 4 * 1 / (8.0 * np.pi * 1j) * delta_square * integral + jij_tensor[f'J_{sigmai_str}{sigmaj_str}'].append(jij.real * 1000) #Convert to meV + + return pd.DataFrame.from_dict(jij_tensor) + + +def decompose_jij_tensor(jij_tensor: pd.DataFrame, moment_direction: Literal['x', 'y', 'z']) -> pd.DataFrame: + r""" + Decompose the Heisenberg tensor as calculated by :py:func:`calculate_heisenberg_tensor()` + into three parts + + - Isotropic :math:`J = \frac{1}{3} \mathrm{Tr}\left[\mathbf{J}\right]` + - Symmetric traceless :math:`J_S = \frac{1}{2} \left(\mathbf{J} + \mathbf{J}^T\right) - J` + - Antisymmetric :math:`J_A = \frac{1}{2} \left(\mathbf{J} - \mathbf{J}^T\right)` + + :param jij_tensor: Heisenberg tensor + + :returns: tuple of the three aforementioned components + """ + + if moment_direction == 'x': + jij_tensor['J_ji'] = 1 / 2 * (jij_tensor['J_yy'] + jij_tensor['J_zz']) #Isotropic + jij_tensor['A_ji'] = 1 / 2 * (jij_tensor['J_yy'] - jij_tensor['J_zz']) #Difference in diagonal + jij_tensor['S_ji'] = 1 / 2 * (jij_tensor['J_yz'] + jij_tensor['J_zy']) #Offdiagonal symmetric + jij_tensor['D_ji'] = 1 / 2 * (jij_tensor['J_yz'] - jij_tensor['J_zy']) #Offdiagonal asymmetric + elif moment_direction == 'y': + jij_tensor['J_ji'] = 1 / 2 * (jij_tensor['J_xx'] + jij_tensor['J_zz']) #Isotropic + jij_tensor['A_ji'] = 1 / 2 * (jij_tensor['J_xx'] - jij_tensor['J_zz']) #Difference in diagonal + jij_tensor['S_ji'] = 1 / 2 * (jij_tensor['J_xz'] + jij_tensor['J_zx']) #Offdiagonal symmetric + jij_tensor['D_ji'] = 1 / 2 * (jij_tensor['J_xz'] - jij_tensor['J_zx']) #Offdiagonal asymmetric + elif moment_direction == 'z': + jij_tensor['J_ji'] = 1 / 2 * (jij_tensor['J_xx'] + jij_tensor['J_yy']) #Isotropic + jij_tensor['A_ji'] = 1 / 2 * (jij_tensor['J_xx'] - jij_tensor['J_yy']) #Difference in diagonal + jij_tensor['S_ji'] = 1 / 2 * (jij_tensor['J_xy'] + jij_tensor['J_yx']) #Offdiagonal symmetric + jij_tensor['D_ji'] = 1 / 2 * (jij_tensor['J_xy'] - jij_tensor['J_yx']) #Offdiagonal asymmetric + + else: + raise ValueError(f'Invalid direction: {moment_direction}') - return dict(jij_constants) + return jij_tensor def calculate_heisenberg_j0(greensfunction, onsite_delta, show=False): diff --git a/masci_tools/tools/greensfunction.py b/masci_tools/tools/greensfunction.py index b9c8bbd63..addf274d5 100644 --- a/masci_tools/tools/greensfunction.py +++ b/masci_tools/tools/greensfunction.py @@ -16,9 +16,11 @@ from __future__ import annotations from itertools import groupby, chain +import warnings import numpy as np import h5py from typing import Iterator, Any, NamedTuple, Generator + try: from typing import Literal except ImportError: @@ -27,6 +29,7 @@ from masci_tools.io.parsers.hdf5 import HDF5Reader from masci_tools.io.parsers.hdf5.reader import Transformation, AttribTransformation, HDF5Recipe from masci_tools.util.constants import HTR_TO_EV +from masci_tools.io.common_functions import get_spin_rotation, get_wigner_matrix from masci_tools.util.typing import FileLike @@ -206,6 +209,29 @@ def _get_sphavg_recipe(group_name: str, index: int, contour: int, version: int | Transformation(name='get_first_element', args=(), kwargs={}) ] } + + recipe['attributes']['atom_label'] = { + 'h5path': + f'/{group_name}/element-{index}/', + 'description': + 'Label of the atom for the first set of coefficients', + 'transforms': [ + Transformation(name='get_attribute', args=('atom',), kwargs={}), + Transformation(name='convert_to_str', args=(), kwargs={'join': True}), + ] + } + + recipe['attributes']['atom_labelp'] = { + 'h5path': + f'/{group_name}/element-{index}/', + 'description': + 'Label of the atom for the second set of coefficients', + 'transforms': [ + Transformation(name='get_attribute', args=('atomp',), kwargs={}), + Transformation(name='convert_to_str', args=(), kwargs={'join': True}), + ] + } + return recipe @@ -457,12 +483,31 @@ def __init__(self, element: GreensfElement, data: dict[str, Any], attributes: di self.points = data.pop('energy_points') self.weights = data.pop('energy_weights') + self.spins: int = attributes['spins'] + self.mperp: bool = attributes['mperp'] + self.lmax: int = attributes['lmax'] + + #Convert from Fortran to python indexing order + self._data: dict[CoefficientName, np.ndarray] = {name: d.T for name, d in data.items()} #type: ignore[misc] + if self.mperp: + axes = list(range(len(self._data[next(iter(self._data.keys()))].shape))) + axes[2] = 1 + axes[1] = 2 + self._data = { + name: np.concatenate((d, np.transpose(d[:, :, :, [2], ...].conj(), axes=axes)), axis=3) + for name, d in self._data.items() + } - self.data = data self.extras = attributes + self._angle_alpha = attributes.get('alpha', 0.0), attributes.get('alphap', 0.0) + self._angle_beta = attributes.get('beta', 0.0), attributes.get('betap', 0.0) + self._local_spin_frame = attributes.get('local_spin_frame', True) + self._local_real_frame = attributes.get('local_real_frame', True) + self.kpoints = None self.kpath = None + self._nkpts = attributes.get('nkpts', 0) if self.kresolved: self.kpoints = attributes['kpoints'] if attributes['kpoints_kind'] == 'path': @@ -495,11 +540,10 @@ def __init__(self, element: GreensfElement, data: dict[str, Any], attributes: di self.scalar_products[key] = val.T[lo_list_atomtype, ...] elif key.endswith('ulo'): self.scalar_products[key] = val.T[lo_list_atomtypep, ...] - #TODO: Same selections for radial_functions - self.spins: int = attributes['spins'] - self.mperp: bool = attributes['mperp'] - self.lmax: int = attributes['lmax'] + all_ulo = self.radial_functions['ulo'] + self.radial_functions['ulo'] = all_ulo[self.atomType - 1, :, lo_list_atomtype, ...] + self.radial_functions['ulop'] = all_ulo[self.atomTypep - 1, :, lo_list_atomtypep, ...] @classmethod def fromFile(cls, file: Any, index: int | None = None, **selection_params: Any) -> GreensFunction: @@ -515,9 +559,9 @@ def fromFile(cls, file: Any, index: int | None = None, **selection_params: Any) """ if index is None: - if not selection_params: - raise ValueError('If index is not given, parameters for selection need to be provided') elements = listElements(file) + if len(elements) > 1 and not selection_params: + raise ValueError('If index is not given, parameters for selection need to be provided') indices = select_element_indices(elements, **selection_params) if len(indices) == 1: index = indices[0] + 1 @@ -544,6 +588,126 @@ def __getattr__(self, attr: str) -> Any: return self.element._asdict()[attr] raise AttributeError(f'{self.__class__.__name__!r} object has no attribute {attr!r}') + def _ensure_spinoffdiagonal(self) -> None: + """ + Ensure that the Green's function stores the spin-offdiagonal elements + """ + + if self.mperp: + return #Nothing to do + + self.mperp = True + + EMPTY = None + for name, data in self._data.items(): + if EMPTY is None: + EMPTY = np.zeros_like(data[:, :, :, [0, 1], ...]) + self._data[name] = np.concatenate((data, EMPTY), axis=3) + + def _get_spin_matrix(self, name: CoefficientName) -> np.ndarray: + """ + Get the 2x2 spin matrix for the given coefficient + + :param name: name of the coefficient + + :returns: numpy array for the 2x2 spin matrix coefficient + """ + + data = self._data[name] + if not self.mperp: + data = np.concatenate((data, np.zeros_like(data[:, :, :, [0, 1], ...])), axis=3) + #Reorder spin entries so that the spin-diagonal contributions also + #end up on the diagonal of the 2x2 matrix + # the final matrix looks like this (indices like spin dimension above) + # | 0 2 | + # | 3 1 | + spin_order = [0, 2, 3, 1] + data = data[:, :, :, spin_order, ...] + shape = tuple(chain(data.shape[:3], (2, 2), data.shape[4:])) + data = np.reshape(data, shape) + + return data + + def _set_spin_matrix(self, name: CoefficientName, spin_matrix: np.ndarray) -> None: + """ + Set the data according to the 2x2 spin matrix for the given coefficient + + :param name: name of the coefficient + :param spin_matrix: data for the coefficient + """ + + if not self.mperp: + warnings.warn('Setting the spin matrix with mperp=False will dismiss the offdiagonal part') + + data = self._data[name] + data[:, :, :, 0, ...] = spin_matrix[:, :, :, 0, 0, ...] + data[:, :, :, 1, ...] = spin_matrix[:, :, :, 1, 1, ...] + if self.mperp: + data[:, :, :, 2, ...] = spin_matrix[:, :, :, 1, 0, ...] + data[:, :, :, 3, ...] = spin_matrix[:, :, :, 0, 1, ...] + + def to_global_frame(self) -> None: + """ + Rotate the Green's function into the global real space and spin space frame + """ + + if not self._local_real_frame and not self._local_spin_frame: + return # Nothing to do + self._ensure_spinoffdiagonal() + + alpha, alphap = self._angle_alpha + beta, betap = self._angle_beta + + if self._local_spin_frame: + rot_spin = get_spin_rotation(-alpha, -beta) + rotp_spin = get_spin_rotation(-alphap, -betap) + + for name in self._data.keys(): + data = self._get_spin_matrix(name) + data = np.einsum('ij,xyzjk...,km->xyzim...', rot_spin, data, rotp_spin.T.conj()) + self._set_spin_matrix(name, data) + self._local_spin_frame = False + + if self._local_real_frame: + rot_real_space = get_wigner_matrix(self.l, alpha, beta, inverse=True) + rotp_real_space = get_wigner_matrix(self.lp, alphap, betap, inverse=True) + + for name, data in self._data.items(): + data = np.einsum('ij,xjk...,km->xim...', rot_real_space.T.conj(), data, rotp_real_space) + self._data[name] = data + self._local_real_frame = False + + def to_local_frame(self) -> None: + """ + Rotate the Green's function into the local real space and spin space frame + """ + + if self._local_real_frame and self._local_spin_frame: + return # Nothing to do + self._ensure_spinoffdiagonal() + + alpha, alphap = self._angle_alpha + beta, betap = self._angle_beta + + if not self._local_spin_frame: + rot_spin = get_spin_rotation(alpha, beta) + rotp_spin = get_spin_rotation(alphap, betap) + + for name in self._data.keys(): + data = self._get_spin_matrix(name) + data = np.einsum('ij,xyzjk...,km->xyzim...', rot_spin, data, rotp_spin.T.conj()) + self._set_spin_matrix(name, data) + self._local_spin_frame = True + + if not self._local_real_frame: + rot_real_space = get_wigner_matrix(self.l, alpha, beta) + rotp_real_space = get_wigner_matrix(self.lp, alphap, betap) + + for name, data in self._data.items(): + data = np.einsum('ij,xjk...,km->xim...', rot_real_space.T.conj(), data, rotp_real_space) + self._data[name] = data + self._local_real_frame = True + def get_coefficient(self, name: CoefficientName, spin: int | None = None, radial: bool = False) -> np.ndarray: """ Get the coefficient with the given name from the data attribute @@ -558,7 +722,7 @@ def get_coefficient(self, name: CoefficientName, spin: int | None = None, radial """ if spin is not None: spin -= 1 - spin_index = min(spin, 2 if self.mperp else self.nspins - 1) + spin_index = min(spin, 3 if self.mperp else self.nspins - 1) if radial and self.sphavg: raise ValueError("No radial dependence possible. Green's function is spherically averaged") @@ -566,7 +730,25 @@ def get_coefficient(self, name: CoefficientName, spin: int | None = None, radial coeff: Any = 1 if spin is not None else np.ones((2, 2)) if name != 'sphavg': if radial: - raise NotImplementedError() + if name.startswith('ulo'): + r = self.radial_functions['ulo'] + elif name.startswith('u'): + r = self.radial_functions['u'][self.atomType - 1] + else: + r = self.radial_functions['d'][self.atomType - 1] + if name.endswith('ulo'): + rp = self.radial_functions['ulop'] + elif name.endswith('u'): + rp = self.radial_functions['u'][self.atomTypep - 1] + else: + rp = self.radial_functions['d'][self.atomTypep - 1] + if not self.onsite: + #The radial functions are stored as r*u(r), meaning + #when multiplied they produce the right factor for + #integration. For intersite components these are + #independent so we need to multiply each radial function by r + r *= self.radial_functions['rmsh'][self.atomType - 1] + rp *= self.radial_functions['rmsh'][self.atomTypep - 1] else: if spin is not None: spin1, spin2 = self.to_spin_indices(spin) @@ -576,30 +758,18 @@ def get_coefficient(self, name: CoefficientName, spin: int | None = None, radial elif not self.sphavg: raise ValueError("No entry sphavg available. Green's function is stored radially resolved") - data = self.data[name].T #Converting from fortran index order if spin is not None: - data = data[:, :, :, spin_index, ...] + data = self._data[name][:, :, :, spin_index, ...] else: - if self.mperp: - #Build up the full 2x2 spin matrix for the coefficient - axes = list(range(len(data.shape))) - axes[2] = 1 - axes[1] = 2 - spin_offd = np.transpose(data[:, :, :, [2], ...].conj(), axes=axes) - data = np.concatenate((data, spin_offd), axis=3) - else: - data = np.concatenate((data, np.empty_like(data[:, :, :, [0, 1], ...])), axis=3) - #Reorder spin entries so that the spin-diagonal contributions also - #end up on the diagonal of the 2x2 matrix - spin_order = [0, 2, 3, 1] - data = data[:, :, :, spin_order, ...] - shape = tuple(chain(data.shape[:3], (2, 2), data.shape[4:])) - data = np.reshape(data, shape) + data = self._get_spin_matrix(name) if self.kresolved: #Move upper/lower contour index to last one return np.swapaxes(data, -2, -1) + if radial: + raise NotImplementedError() + if spin is not None: if name == 'uloulo': return np.einsum('...ij,...ij->...ij', data, coeff) @@ -608,10 +778,10 @@ def get_coefficient(self, name: CoefficientName, spin: int | None = None, radial return data * coeff if name == 'uloulo': - return np.einsum('...ijkl,...ijkl->...ijkl', data, coeff) + return np.einsum('...ijklm,...ijkl->...ijklm', data, coeff) if 'lo' in name: - return np.einsum('...ijk,...ijk->...ijk', data, coeff) - return np.einsum('...ij,...ij->...ij', data, coeff) + return np.einsum('...ijkl,...ijk->...ijkl', data, coeff) + return np.einsum('...ijl,...ij->...ijl', data, coeff) @staticmethod def to_m_index(m: int) -> int: @@ -668,6 +838,28 @@ def __str__(self) -> str: """ return str(self.element) + def energy_dependence_full_matrix(self, imag: bool = True, both_contours: bool = False) -> np.ndarray: + """ + Get the full matrix nspins*(2*l+1) x nspins*(2*lp+1) + + :param both_contours: bool id True the data is not added for both energy contours + :param imag: bool if True and both_contours is False the imaginary part 1/2i(G(z)-G(z^*)) is returned + otherwise the real part 1/2(G(z)+G(z^*)) + + :returns: numpy array with the selected data + """ + if self.kresolved: + raise NotImplementedError("full_matrix not implemented for kresolved green's function") + + data = self.energy_dependence(imag=imag, both_contours=both_contours) + if both_contours: + block_plus = np.block([[data[..., 0, 0, 0], data[..., 0, 1, 0]], + [data[..., 1, 0, 0], data[:, :, :, 1, 1, 0]]]) + block_minus = np.block([[data[..., 0, 0, 1], data[..., 0, 1, 1]], + [data[..., 1, 0, 1], data[:, :, :, 1, 1, 1]]]) + return np.concatenate((block_plus[..., np.newaxis], block_minus[..., np.newaxis]), axis=-1) + return np.block([[data[..., 0, 0], data[..., 0, 1]], [data[..., 1, 0], data[..., 1, 1]]]) + def energy_dependence(self, *, m: int | None = None, @@ -700,17 +892,20 @@ def energy_dependence(self, else: mp_index = slice(self.lmax - self.l, self.lmax + self.lp + 1, 1) + kwargs: dict[str, Any] = { + 'spin': spin, + } if self.sphavg: - gf = self.get_coefficient('sphavg', spin=spin)[:, m_index, mp_index, ...] + gf = self.get_coefficient('sphavg', **kwargs)[:, m_index, mp_index, ...] else: - gf = self.get_coefficient('uu', spin=spin)[:,m_index,mp_index,...] \ - + self.get_coefficient('ud', spin=spin)[:,m_index,mp_index,...] \ - + self.get_coefficient('du', spin=spin)[:,m_index,mp_index,...] \ - + self.get_coefficient('dd', spin=spin)[:,m_index,mp_index,...] \ - + np.sum(self.get_coefficient('uulo', spin=spin)[:,m_index,mp_index,...], axis=-1) \ - + np.sum(self.get_coefficient('ulou', spin=spin)[:,m_index,mp_index,...], axis=-1) \ - + np.sum(self.get_coefficient('dulo', spin=spin)[:,m_index,mp_index,...], axis=-1) \ - + np.sum(self.get_coefficient('uloulo', spin=spin)[:,m_index,mp_index,...], axis=(-1,-2)) + gf = self.get_coefficient('uu', **kwargs)[:,m_index,mp_index,...] \ + + self.get_coefficient('ud', **kwargs)[:,m_index,mp_index,...] \ + + self.get_coefficient('du', **kwargs)[:,m_index,mp_index,...] \ + + self.get_coefficient('dd', **kwargs)[:,m_index,mp_index,...] \ + + np.sum(self.get_coefficient('uulo', **kwargs)[:,m_index,mp_index,...], axis=-1) \ + + np.sum(self.get_coefficient('ulou', **kwargs)[:,m_index,mp_index,...], axis=-1) \ + + np.sum(self.get_coefficient('dulo', **kwargs)[:,m_index,mp_index,...], axis=-1) \ + + np.sum(self.get_coefficient('uloulo', **kwargs)[:,m_index,mp_index,...], axis=(-1,-2)) if both_contours: return gf @@ -721,7 +916,7 @@ def energy_dependence(self, return data.real - def trace_energy_dependence(self, spin: int, imag: bool = True) -> np.ndarray: + def trace_energy_dependence(self, spin: int | None = None, imag: bool = True) -> np.ndarray: """ Select trace of data with energy dependence @@ -734,15 +929,55 @@ def trace_energy_dependence(self, spin: int, imag: bool = True) -> np.ndarray: if self.l != self.lp: raise ValueError('Trace only supported for l==lp') + shape = self.points.shape + if spin is None: + shape += ( + 2, + 2, + ) if self.kresolved: - data = np.zeros((*self.points.shape, self.extras['nkpts'])) - else: - data = np.zeros(self.points.shape) + shape += (self._nkpts,) + + data = np.zeros(shape) for m in range(-self.l, self.l + 1): data += self.energy_dependence(m=m, mp=m, spin=spin, imag=imag) return data + def moment(self, n: int, spin: int | None = None) -> np.ndarray: + r""" + Calculate the integral + + .. math:: + M_n\ =\ -\frac{1}{4\pi i} \mathrm{Im} \int_\mathrm{Contour}\!\mathrm{dz} z^n G(z) + + :param n: power of z in the integral + :param spin: optional integer spin between 1 and nspins + """ + gz = self.energy_dependence(spin=spin, both_contours=True) + + weights = np.array([self.weights, -self.weights.conj()]).T + zn = np.array([self.points**n, self.points.conj()**n]).T + + moment = 1j / (4 * np.pi) * np.einsum('zm,zm,z...m->...', weights, zn, gz) + + return moment + + def occupation(self, spin: int | None = None) -> np.ndarray: + r""" + Calculate the 0-th moment of the green's function + + .. math:: + n\ =\ -\frac{1}{4\pi i} \mathrm{Im} \int_\mathrm{Contour}\!\mathrm{dz} G(z) + + .. note:: + Only if the energy contour ends at the fermi energy/is correlty weighted + to produce occupations, will this function produce occupations + + :param spin: optional integer spin between 1 and nspins + """ + return self.moment(0, spin=spin) + class colors: """ @@ -897,10 +1132,11 @@ def select_element_indices(elements: list[GreensfElement], show: bool = False, * return found_elements -def intersite_shells_from_file( - hdffile: FileLike, - reference_atom: int, - show: bool = False) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]: +def intersite_shells_from_file(hdffile: FileLike, + reference_atom: int, + show: bool = False, + max_shells: int | None = None + ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]: """ Construct the green's function pairs to calculate the Jij exchange constants for a given reference atom from a given ``greensf.hdf`` file @@ -908,13 +1144,14 @@ def intersite_shells_from_file( :param hdffile: filepath or file handle to a greensf.hdf file :param reference_atom: integer of the atom to calculate the Jij's for (correspinds to the i) :param show: if True the elements belonging to a shell are printed in a shell + :param max_shells: optional int, if given only the first max_shells shells are constructed :returns: flat iterator with distance and the two corresponding :py:class:`GreensFunction` instances for each Jij calculation """ elements = listElements(hdffile) - jij_pairs = intersite_shell_indices(elements, reference_atom, show=show) + jij_pairs = intersite_shell_indices(elements, reference_atom, show=show, max_shells=max_shells) def shell_iterator( shells: list[tuple[np.floating[Any], list[tuple[int, int]]]] @@ -929,10 +1166,11 @@ def shell_iterator( return shell_iterator(jij_pairs) -def intersite_shells( - greensfunctions: list[GreensFunction], - reference_atom: int, - show: bool = False) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]: +def intersite_shells(greensfunctions: list[GreensFunction], + reference_atom: int, + show: bool = False, + max_shells: int | None = None + ) -> Generator[tuple[np.floating[Any], GreensFunction, GreensFunction], None, None]: """ Construct the green's function pairs to calculate the Jij exchange constants for a given reference atom from a list of given :py:class:`GreensFunction` @@ -940,13 +1178,14 @@ def intersite_shells( :param greensfunctions: List of Greens Function to use :param reference_atom: integer of the atom to calculate the Jij's for (correspinds to the i) :param show: if True the elements belonging to a shell are printed in a shell + :param max_shells: optional int, if given only the first max_shells shells are constructed :returns: flat iterator with distance and the two corresponding :py:class:`GreensFunction` instances for each Jij calculation """ elements = [gf.element for gf in greensfunctions] - jij_pairs = intersite_shell_indices(elements, reference_atom, show=show) + jij_pairs = intersite_shell_indices(elements, reference_atom, show=show, max_shells=max_shells) def shell_iterator( shells: list[tuple[np.floating[Any], list[tuple[int, int]]]] @@ -960,7 +1199,8 @@ def shell_iterator( def intersite_shell_indices(elements: list[GreensfElement], reference_atom: int, - show: bool = False) -> list[tuple[np.floating[Any], list[tuple[int, int]]]]: + show: bool = False, + max_shells: int | None = None) -> list[tuple[np.floating[Any], list[tuple[int, int]]]]: """ Construct the green's function pairs to calculate the Jij exchange constants for a given reference atom from a list of :py:class:`GreensfElement` @@ -968,6 +1208,7 @@ def intersite_shell_indices(elements: list[GreensfElement], :param elements: list of GreenfElements to use :param reference_atom: integer of the atom to calculate the Jij's for (correspinds to the i) :param show: if True the elements belonging to a shell are printed in a shell + :param max_shells: optional int, if given only the first max_shells shells are constructed :returns: list of tuples with distance and all indices of pairs in the shell """ @@ -977,9 +1218,14 @@ def intersite_shell_indices(elements: list[GreensfElement], #sort the elements according to shells index_sorted = sorted(range(len(elements)), key=lambda k: distances[k]) elements_sorted = [elements[index] for index in index_sorted] - jij_pairs = [] + jij_pairs: list[tuple[np.floating[Any], list[tuple[int, int]]]] = [] + num_shells = 0 for dist, shell in groupby(zip(index_sorted, elements_sorted), key=lambda k: distances[k[0]]): if dist > 1e-12: + num_shells += 1 + if max_shells is not None and num_shells > max_shells: + return jij_pairs + if show: print(f'\nFound shell at distance: {dist}') print('The following elements are present:') diff --git a/masci_tools/tools/plotting.m b/masci_tools/tools/plotting.m deleted file mode 100644 index c2ddaf75a..000000000 --- a/masci_tools/tools/plotting.m +++ /dev/null @@ -1,54 +0,0 @@ -if jsp==2 - color_set=[1.5,0,0]; %CMY -else - color_set=[0.4,0.7,1]; %CMY -end -if (app.backgroundCheckBox.Value) - for i=1:size(eigenvalues,1) - scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),0.1*size_dot,[0.8,0.8,0.8],'fill') - end -end -if bandcharacter==0 - if atomtype~=0 - maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); - atom_typ=atomtype; - for i=1:size(eigenvalues,1) - %colormat=[1-weights(i,:,jsp);0.8*ones(1,size(weights(i,:,jsp),2));0.8*ones(1,size(weights(i,:,jsp),2))]; - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); - l_char=l_char/maximum; - scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end - elseif atomtype==0 - %maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); - %l_char=l_char/maximum; - %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') - scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') - end - end -elseif atomtype==0 - if bandcharacter~=0 - maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); - bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); - l_char=l_char/maximum; - scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end - end -else - maximum=max(max(max(max(l_charges(:,:,:,:,jsp))))); - bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) - atom_typ=atomtype; - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); - l_char=l_char/maximum; - scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end -end -hold(app.UIAxes,'off') diff --git a/masci_tools/tools/saving_pdf.m b/masci_tools/tools/saving_pdf.m deleted file mode 100644 index 9c21584d4..000000000 --- a/masci_tools/tools/saving_pdf.m +++ /dev/null @@ -1,71 +0,0 @@ -%------adapt plot info/label for latex--------------- -special_points_name=deblank(special_points_name); -for i=1:size(special_points_name,1) - temp=strjoin(special_points_name(i)); - if temp=='g' - special_points_name(i) ={'$\mathrm{\Gamma}$'}; - else - special_points_name(i)=special_points_name(i); - end -end -figure(99) -hold on -grid on -ylabel('$E-E_{F} (\mathrm{eV})$') % y-axis label -set(gca,'XTick',kpts_dist(special_points_pos)) -set(gca,'XTickLabel',special_points_name) -axis([min(kpts_dist),max(kpts_dist),app.yMinEditField.Value,app.yMaxEditField.Value]) -%line([0,0],[max(kpts_dist),0]) -if jsp==2 - color_set=[1.5,0,0]; %CMY -else - color_set=[0.4,0.7,1]; %CMY -end -if (app.backgroundCheckBox.Value) - for i=1:size(eigenvalues,1) - scatter(kpts_dist,eigenvalues(i,:,jsp),0.1*size_dot,[0.8,0.8,0.8],'fill') - end -end -if bandcharacter==0 - if atomtype~=0 - maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); - atom_typ=atomtype; - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); - l_char=l_char/maximum; - scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end - elseif atomtype==0 - %maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); - %l_char=l_char/maximum; - %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') - scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') - end - end -elseif atomtype==0 - if bandcharacter~=0 - maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); - bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); - l_char=l_char/maximum; - scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end - end -else - maximum=max(max(max(max(l_charges)))); - bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) - atom_typ=atomtype; - for i=1:size(eigenvalues,1) - colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; - l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); - l_char=l_char/maximum; - scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') - end -end -hold off diff --git a/masci_tools/util/constants.py b/masci_tools/util/constants.py index bf7f54e00..e63a0732c 100644 --- a/masci_tools/util/constants.py +++ b/masci_tools/util/constants.py @@ -24,9 +24,9 @@ - For KKR constants versions used in masci-tools v0.4.0-dev7 - v0.4.6, more specifically starting from commit c171563, Feb 16, 2021, to prior to commit 66953f8, Apr 28, 2021, set ``MASCI_TOOLS_USE_OLD_CONSTANTS`` to ``'interim'``. - For KKR constants versions used prior to masci-tools v0.4.0-dev7, more specifically prior to commit c171563, Feb 16, 2021, set ``MASCI_TOOLS_USE_OLD_CONSTANTS`` to ``'old'`` or ``'True'``. -.. literalinclude:: ../../../masci_tools/util/constants.py +.. literalinclude:: ../../../../masci_tools/util/constants.py :language: python - :lines: 28- + :lines: 36- :linenos: """ diff --git a/masci_tools/util/ipython.py b/masci_tools/util/ipython.py new file mode 100644 index 000000000..c8b0dd028 --- /dev/null +++ b/masci_tools/util/ipython.py @@ -0,0 +1,133 @@ +""" +Import this module to activate useful ipython extensions +""" +from __future__ import annotations + +from lxml import etree +from pygments import highlight +from pygments.lexers import XmlLexer #pylint: disable=no-name-in-module +from pygments.formatters import HtmlFormatter #pylint: disable=no-name-in-module + +from masci_tools.util.typing import XMLLike +from typing import Any +import difflib +from IPython.display import HTML #pylint: disable=import-error + + +def display_xml(data: XMLLike) -> str: + """ + Display the given lxml XML tree as formatted HTML + + :param data: data to show + + :returns: HTML string for presentation in Jupyter notebooks + """ + + xmlstring = etree.tostring(data, encoding='unicode', pretty_print=True) + return highlight(xmlstring, XmlLexer(), HtmlFormatter(noclasses=True, nobackground=False)) + + +def xml_diff(old: XMLLike, new: XMLLike, indent: bool = True) -> HTML: + """ + Create a diff of two lxml trees with HTML with syntax highlighting + + :param old: original XML tree + :param new: modified XML tree + :param indent: bool, if True etree.indent is called on the trees before diff + """ + + STYLES = { + 'control': 'font-weight: bold', + 'delete': 'background-color: hsla(0, 100%, 74%, 0.5); color: #000000;', + 'delete-detail': 'background-color: hsla(0, 100%, 74%, 0.5); color: #000000;', + 'insert': 'background-color: hsla(102, 100%, 74%, 0.5); color: #000000;', + 'insert-detail': 'background-color: hsla(102, 100%, 74%, 0.5); color: #000000;', + } + + if indent: + etree.indent(old) + etree.indent(new) + + old_lines = etree.tostring(old, encoding='unicode', pretty_print=True).split('\n') + new_lines = etree.tostring(new, encoding='unicode', pretty_print=True).split('\n') + + lines = list(difflib.unified_diff(old_lines, new_lines)) + + for index, line in enumerate(lines): + if line.startswith('@@'): + first_block = index + break + + lines = lines[first_block:] + lines.reverse() + + diff_blocks: list[str] = [] + current_block: list[str] = [] + + def highlight_xml(xmlstring): + return highlight(xmlstring, XmlLexer(), HtmlFormatter(noclasses=True, nowrap=True)).rstrip('\n') + + def _line_diff(a, b): + + a, b = highlight_xml(a), highlight_xml(b) + aline = [] + bline = [] + for tag, i1, i2, j1, j2 in difflib.SequenceMatcher(a=a, b=b).get_opcodes(): + if tag == 'equal': + aline.append(a[i1:i2]) + bline.append(b[j1:j2]) + continue + aline.append(f'{a[i1:i2]}') + bline.append(f'{b[j1:j2]}') + return ''.join(aline), ''.join(bline) + + while lines: + line = lines.pop() + if line.startswith('@@') or not lines: + line = line.strip('\n@- ').replace(',', ' (') + original, _, changed = line.partition('+') + control_lines = [f'Original: line {original} lines)', f'Changed line {changed} lines)'] + + if len(current_block) == 0: + current_block = [f' {line}' for line in control_lines] + else: + current_block.append('') + diff_blocks.append('\n'.join(current_block)) + current_block = [f' {line}' for line in control_lines] + elif line.startswith('-'): + if lines: + _next: list[str] = [] + while lines and len(_next) < 2: + _next.append(lines.pop()) + if _next[0].startswith('+') and (len(_next) == 1 or _next[1][0] not in ('+', '-')): + aline, bline = _line_diff(line[1:], _next.pop(0)[1:]) + current_block.append(f' {aline}') + current_block.append(f' {bline}') + if _next: + lines.append(_next.pop()) + continue + lines.extend(reversed(_next)) + current_block.append(f' {highlight_xml(line[1:])}') + elif line.startswith('+'): + current_block.append(f' {highlight_xml(line[1:])}') + elif len(current_block) > 0: + current_block.append(highlight_xml(line)) + + diff = '\n'.join(diff_blocks) + + formatter = HtmlFormatter() + + return HTML(f"""
+
+{diff}
+
+""") + + +def register_formatters(ipython: Any) -> None: + """ + Register formatter of lxml trees in HTML form + """ + html_formatter = ipython.display_formatter.formatters['text/html'] + html_formatter.for_type(etree._Element, display_xml) + html_formatter.for_type(etree._ElementTree, display_xml) diff --git a/masci_tools/util/schema_dict_util.py b/masci_tools/util/schema_dict_util.py index da353a626..96384c447 100644 --- a/masci_tools/util/schema_dict_util.py +++ b/masci_tools/util/schema_dict_util.py @@ -19,7 +19,7 @@ from __future__ import annotations from masci_tools.io.parsers import fleur_schema -from masci_tools.util.xml.common_functions import add_tag, check_complex_xpath +from masci_tools.util.xml.common_functions import add_tag, check_complex_xpath, eval_xpath, process_xpath_argument from masci_tools.util.xml.xpathbuilder import XPathBuilder, FilterType from masci_tools.util.typing import XPathLike, XMLLike from lxml import etree @@ -88,22 +88,13 @@ def evaluate_attribute(node: XMLLike | etree.XPathElementEvaluator, :returns: list or single value, converted in convert_xml_attribute """ - from masci_tools.util.xml.common_functions import eval_xpath from masci_tools.util.xml.converters import convert_from_xml list_return = kwargs.pop('list_return', False) optional = kwargs.pop('optional', False) attrib_xpath = _select_attrib_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) - - if complex_xpath is None: - complex_xpath = XPathBuilder(attrib_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(attrib_xpath, complex_xpath, filters) check_complex_xpath(node, attrib_xpath, complex_xpath) stringattribute: list[str] = eval_xpath(node, complex_xpath, logger=logger, list_return=True) #type:ignore @@ -166,22 +157,13 @@ def evaluate_text(node: XMLLike | etree.XPathElementEvaluator, :returns: list or single value, converted in convert_xml_text """ - from masci_tools.util.xml.common_functions import eval_xpath from masci_tools.util.xml.converters import convert_from_xml list_return = kwargs.pop('list_return', False) optional = kwargs.pop('optional', False) tag_xpath = _select_tag_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) - if complex_xpath is None: - complex_xpath = XPathBuilder(tag_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) - + complex_xpath = process_xpath_argument(tag_xpath, complex_xpath, filters) check_complex_xpath(node, tag_xpath, complex_xpath) stringtext: list[str] = eval_xpath(node, add_tag(complex_xpath, 'text()'), logger=logger, @@ -255,7 +237,7 @@ def evaluate_tag(node: XMLLike | etree.XPathElementEvaluator, :returns: dict, with attribute values converted via convert_xml_attribute """ - from masci_tools.util.xml.common_functions import eval_xpath, split_off_tag + from masci_tools.util.xml.common_functions import split_off_tag from masci_tools.util.xml.converters import convert_from_xml only_required = kwargs.pop('only_required', False) @@ -264,15 +246,7 @@ def evaluate_tag(node: XMLLike | etree.XPathElementEvaluator, list_return = kwargs.pop('list_return', False) tag_xpath = _select_tag_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) - if complex_xpath is None: - complex_xpath = XPathBuilder(tag_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) - + complex_xpath = process_xpath_argument(tag_xpath, complex_xpath, filters) check_complex_xpath(node, tag_xpath, complex_xpath) try: @@ -511,7 +485,7 @@ def evaluate_parent_tag(node: XMLLike | etree.XPathElementEvaluator, :returns: dict, with attribute values converted via convert_xml_attribute """ - from masci_tools.util.xml.common_functions import eval_xpath, get_xml_attribute + from masci_tools.util.xml.common_functions import get_xml_attribute from masci_tools.util.xml.converters import convert_from_xml strict_missing_error = kwargs.pop('strict_missing_error', False) @@ -520,15 +494,7 @@ def evaluate_parent_tag(node: XMLLike | etree.XPathElementEvaluator, ignore = kwargs.pop('ignore', None) tag_xpath = _select_tag_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) - if complex_xpath is None: - complex_xpath = XPathBuilder(tag_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) - + complex_xpath = process_xpath_argument(tag_xpath, complex_xpath, filters) check_complex_xpath(node, tag_xpath, complex_xpath) #Which attributes are expected @@ -644,7 +610,7 @@ def attrib_exists(node: XMLLike | etree.XPathElementEvaluator, :returns: bool, True if any tag with the attribute exists """ - from masci_tools.util.xml.common_functions import eval_xpath, split_off_attrib + from masci_tools.util.xml.common_functions import split_off_attrib attrib_xpath = _select_attrib_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) tag_xpath, attrib_name = split_off_attrib(attrib_xpath) @@ -763,8 +729,6 @@ def eval_simple_xpath(node: XMLLike | etree.XPathElementEvaluator, :returns: etree Elements obtained via the simple xpath expression """ - from masci_tools.util.xml.common_functions import eval_xpath - tag_xpath = _select_tag_xpath(node, schema_dict, name, iteration_path=iteration_path, **kwargs) tag_xpath_builder = XPathBuilder(tag_xpath, strict=True, filters=filters) @@ -799,11 +763,6 @@ def reverse_xinclude(xmltree: etree._ElementTree, schema_dict: fleur_schema.Sche :raises ValueError: if the tag can not be found in the given xmltree """ - from masci_tools.util.xml.common_functions import eval_xpath - - INCLUDE_NSMAP = {'xi': 'http://www.w3.org/2001/XInclude'} - INCLUDE_TAG = etree.QName(INCLUDE_NSMAP['xi'], 'include') - FALLBACK_TAG = etree.QName(INCLUDE_NSMAP['xi'], 'fallback') excluded_tree = copy.deepcopy(xmltree) @@ -847,17 +806,10 @@ def reverse_xinclude(xmltree: etree._ElementTree, schema_dict: fleur_schema.Sche parent = included_tag.getparent() if parent is None: raise ValueError('Could not find parent of included tag') + parent.replace(included_tag, _get_xinclude_elem(file_name)) - xinclude_elem = etree.Element(INCLUDE_TAG, href=os.fspath(file_name), nsmap=INCLUDE_NSMAP) - xinclude_elem.append(etree.Element(FALLBACK_TAG)) - - parent.replace(included_tag, xinclude_elem) - - if 'relax.xml' not in included_trees: - #The relax.xml include should always be there - xinclude_elem = etree.Element(INCLUDE_TAG, href='relax.xml', nsmap=INCLUDE_NSMAP) - xinclude_elem.append(etree.Element(FALLBACK_TAG)) - root.append(xinclude_elem) + #The relax.xml include should always be there + ensure_relaxation_xinclude(excluded_tree, schema_dict) etree.indent(excluded_tree) for tree in included_trees.values(): @@ -866,6 +818,41 @@ def reverse_xinclude(xmltree: etree._ElementTree, schema_dict: fleur_schema.Sche return excluded_tree, included_trees +def ensure_relaxation_xinclude(xmltree: etree._ElementTree, schema_dict: fleur_schema.SchemaDict) -> None: + """ + Ensure that the xinclude tag for the ``relax.xml`` is added if no + ``relaxation`` is present in the ``inp.xml`` + + :param xmltree: an xml-tree which will be processed + :param schema_dict: Schema dictionary containing all the necessary information + + :returns: xmltree, which either contains the relaxation section or a xinclude tag + """ + INCLUDE_NSMAP = {'xi': 'http://www.w3.org/2001/XInclude'} + if not tag_exists(xmltree, schema_dict, 'relaxation') and \ + len(eval_xpath(xmltree, '//xi:include[href=$file]', namespaces=INCLUDE_NSMAP, file='relax.xml', list_return=True)) == 0: #type:ignore + root = xmltree.getroot() + root.append(_get_xinclude_elem('relax.xml')) + + +def _get_xinclude_elem(include_file: str | os.PathLike) -> etree._Element: + """ + Get the XInclude element for the given file name + + :param include_file: file name or pathlike for the file to be included + + :returns: etree Element for the XInclude of the given file + """ + INCLUDE_NSMAP = {'xi': 'http://www.w3.org/2001/XInclude'} + INCLUDE_TAG = etree.QName(INCLUDE_NSMAP['xi'], 'include') + FALLBACK_TAG = etree.QName(INCLUDE_NSMAP['xi'], 'fallback') + + xinclude_elem = etree.Element(INCLUDE_TAG, href=os.fspath(include_file), nsmap=INCLUDE_NSMAP) + xinclude_elem.append(etree.Element(FALLBACK_TAG)) + + return xinclude_elem + + def _select_tag_xpath(node: XMLLike | etree.XPathElementEvaluator, schema_dict: fleur_schema.SchemaDict, name: str, diff --git a/masci_tools/util/xml/builder.py b/masci_tools/util/xml/builder.py new file mode 100644 index 000000000..186b91a38 --- /dev/null +++ b/masci_tools/util/xml/builder.py @@ -0,0 +1,130 @@ +""" +This module contains a helper class for creating Elements compatible with a given +input version of fleur from scratch + +Example of creating a kpointlist + +.. code-block:: python + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.35') + + new_kpointset = E.kpointlist( + *( + E.kpoint(kpoint, weight=weight, label=special_labels[indx]) if indx in special_labels else + E.kpoint(kpoint, weight=weight) for indx, (kpoint, weight) in enumerate(zip(kpoints, weights)) + ), + name=name, + count=nkpts, + type=kpoint_type) + +""" +from __future__ import annotations + +from lxml.builder import ElementMaker #pylint: disable=no-name-in-module +from lxml import etree + +from masci_tools.util.xml.converters import convert_to_xml +from masci_tools.io.parsers.fleur_schema import InputSchemaDict, SchemaDict + +from typing import Any, Callable, Iterable + + +class FleurElementMaker(ElementMaker): #type: ignore[misc] + """ + Class to create XML elements for fleur XML files + utilizing the schema dict. + For more information refer to the lxml documentation + on :py:class:`lxml.builder.ElementMaker` + + :param schema_dict: InputSchemaDict to use for validation/conversion + :param typemap: dict to add functions to handle given types + :param namespace: str of the xml namespace to use + :param nsmap: mapping between namespace names and uris + :param makeelement: optional function to construct XML elements + + .. code-block:: python + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.35') + + new_kpointset = E.kpointlist( + *( + E.kpoint(kpoint, weight=weight, label=special_labels[indx]) if indx in special_labels else + E.kpoint(kpoint, weight=weight) for indx, (kpoint, weight) in enumerate(zip(kpoints, weights)) + ), + name=name, + count=nkpts, + type=kpoint_type) + + """ + + @classmethod + def fromVersion(cls, version: str, **kwargs: Any) -> FleurElementMaker: + """ + Create a FleurElementMaker for the given input version + + :param version: version string + """ + + schema_dict = InputSchemaDict.fromVersion(version) + return cls(schema_dict, **kwargs) + + def __init__(self, + schema_dict: SchemaDict, + typemap: dict | None = None, + namespace: str | None = None, + nsmap: dict[str, str] | None = None, + makeelement: Callable | None = None) -> None: + super().__init__(typemap=typemap, namespace=namespace, nsmap=nsmap, makeelement=makeelement) + self.schema_dict = schema_dict + + def __call__(self, + tag: str, + *children: Any, + contains: str | Iterable[str] | None = None, + not_contains: str | Iterable[str] | None = None, + **attrib: Any) -> etree._Element: + """ + Construct a element with the given tag, text children tags and attributes + + Args are used to set child elements if they are `etree._Element` or text of the given tag + Kwargs are used to set attributes on the given tag + + :param tag: str of the tag name. Is passed to :py:meth:`masci_tools.io.parsers.fleur_schema.InputSchemaDict.tag_xpath()` + :param contains: specification of the tag name. Is passed to :py:meth:`masci_tools.io.parsers.fleur_schema.InputSchemaDict.tag_xpath()` + :param not_contains: specification of the tag name. Is passed to :py:meth:`masci_tools.io.parsers.fleur_schema.InputSchemaDict.tag_xpath()` + + :returns: `etree._Element` constructed from the given information + """ + tag_info = self.schema_dict.tag_info(tag, contains=contains, not_contains=not_contains) + tag = tag_info['name'] #original case + + children_converted = list(children) + for indx, child in enumerate(children_converted): + if isinstance(child, str) or etree.iselement(child): + continue + value, success = convert_to_xml(child, self.schema_dict, tag, text=True) + if not success: + raise ValueError( + f'Failed to convert value `{value}` for text of {tag}. The types are probably not right') + children_converted[indx] = value + + #convert attributes + attrib_converted = {} + for key, value in attrib.items(): + + if key not in tag_info['attribs']: + raise KeyError(f'The attribute {key} is not allowed for the given tag {tag}') + + attrib_name = tag_info['attribs'].original_case[key] + if not isinstance(value, str): + value, success = convert_to_xml(value, self.schema_dict, attrib_name) + if not success: + raise ValueError( + f'Failed to convert value `{value}` for attribute {attrib_name}. The types are probably not right' + ) + + attrib_converted[attrib_name] = value + + return super().__call__(tag, *children_converted, **attrib_converted) diff --git a/masci_tools/util/xml/common_functions.py b/masci_tools/util/xml/common_functions.py index 98dd81b83..b977a309e 100644 --- a/masci_tools/util/xml/common_functions.py +++ b/masci_tools/util/xml/common_functions.py @@ -19,9 +19,9 @@ import warnings import copy import logging -from typing import cast +from typing import cast, Any -from .xpathbuilder import XPathBuilder +from .xpathbuilder import FilterType, XPathBuilder def clear_xml(tree: etree._ElementTree) -> tuple[etree._ElementTree, set[str]]: @@ -461,3 +461,46 @@ def is_valid_tag(tag: str) -> bool: return True except ValueError: return False + + +def serialize_xml_objects(args: tuple[Any, ...], kwargs: dict[str, Any]) -> tuple[tuple[Any, ...], dict[str, Any]]: + """ + Convert every XML element/tree in the given args/kwargs to string + using :py:func:`lxml.etree.tostring()` + + :param args: positional arguments + :param kwargs: keyword arguments + """ + + def tostring(elem: XMLLike) -> str: + return etree.tostring(elem, encoding='unicode', pretty_print=True) + + args = tuple(tostring(x) if isinstance(x, (etree._Element, etree._ElementTree)) else x for x in args) + kwargs = {k: tostring(x) if isinstance(x, (etree._Element, etree._ElementTree)) else x for k, x in kwargs.items()} + + return args, kwargs + + +def process_xpath_argument(simple_xpath: str | bytes | etree.XPath, complex_xpath: XPathLike | None, + filters: FilterType | None) -> XPathLike: + """ + Process the simple and complex Xpath expressions and given filters + Used for unifying the logic for all xml setters/evaluators using these arguments + + :param simple_xpath: THe simple XPath (no predicates) expression to base the paths on + :param complex_xpath: Optional XPath given with no restrictions + :param filters: Dict specifying constraints to apply on the xpath. + See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details + + :returns: Complex XPath expression + """ + if complex_xpath is None: + complex_xpath = XPathBuilder(simple_xpath, filters=filters, strict=True) + elif filters is not None: + if not isinstance(complex_xpath, XPathBuilder): + raise ValueError( + 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') + for key, val in filters.items(): + complex_xpath.add_filter(key, val) + + return complex_xpath diff --git a/masci_tools/util/xml/converters.py b/masci_tools/util/xml/converters.py index dda3786d0..461a0ac48 100644 --- a/masci_tools/util/xml/converters.py +++ b/masci_tools/util/xml/converters.py @@ -14,7 +14,7 @@ """ from __future__ import annotations -from typing import Iterable, Any, cast +from typing import Iterable, Any, cast, Union import sys if sys.version_info >= (3, 10): from typing import TypeAlias @@ -30,7 +30,7 @@ import re BaseType: TypeAlias = Literal['int', 'switch', 'string', 'float', 'float_expression', 'complex'] -ConvertedType: TypeAlias = 'int | float | bool | str | complex' +ConvertedType: TypeAlias = Union[int, float, bool, str, complex] def convert_to_xml(value: Any | list[Any], @@ -410,9 +410,6 @@ def convert_to_xml_single_values(value: Any | Iterable[Any], if not isinstance(value, (list, np.ndarray)): value = [value] - if 'string' not in possible_types: - possible_types = possible_types + ('string',) #Always try string - converted_value: str converted_list = [] exceptions: list[Exception] = [] @@ -444,24 +441,34 @@ def convert_to_xml_single_values(value: Any | Iterable[Any], exceptions.append(exc) continue - elif value_type in ('string', 'int'): + elif value_type == 'int': + try: + converted_value = f'{val:d}' + except ValueError as exc: + exceptions.append(exc) + continue + + elif value_type == 'string': converted_value = str(val) converted_list.append(converted_value) break else: - if logger is None: - raise ValueError(f"Could not convert '{val}' to text. Tried: {possible_types}.\n" - 'The following errors occurred:\n ' + - '\n '.join([str(error) for error in exceptions])) - logger.warning("Could not convert '%s' to text. The following errors occurred:", val) - - for error in exceptions: - logger.warning(' %s', str(error)) - logger.debug(error, exc_info=error) - - converted_list.append(val) - all_success = False + if isinstance(val, str): + converted_list.append(val) + else: + if logger is None: + raise ValueError(f"Could not convert '{val}' to text. Tried: {possible_types}.\n" + 'The following errors occurred:\n ' + + '\n '.join([str(error) for error in exceptions])) + logger.warning("Could not convert '%s' to text. The following errors occurred:", val) + + for error in exceptions: + logger.warning(' %s', str(error)) + logger.debug(error, exc_info=error) + + converted_list.append(val) + all_success = False return converted_list, all_success diff --git a/masci_tools/util/xml/xml_getters.py b/masci_tools/util/xml/xml_getters.py index 7e5974cc5..a8da437d1 100644 --- a/masci_tools/util/xml/xml_getters.py +++ b/masci_tools/util/xml/xml_getters.py @@ -460,6 +460,16 @@ def get_parameter_data(xmltree: XMLLike, if all(n is not None for n in (nx, ny, nz)): parameters['kpt'] = {'div1': nx, 'div2': ny, 'div3': nz} + #If the kpoint type is mesh, we can make a further check + #whether the first kpoint is the gamma point + #This indicates, whether the gamma switch was set to True + #i.e. the hybrid kpoint generator is used + #Only done if there are multiple kpoints + #Should maybe be replaced by an explicit attribute on the kpointlist + coord = kpoints.text('kpoint', filters={'kPoint': {'index': 1}}) + if all(abs(c) < 1e-12 for c in coord) and kpoints.number_nodes('kpoint') > 1: + parameters['kpt']['gamma'] = True + # title title = root.text('comment', optional=True) if title: diff --git a/masci_tools/util/xml/xml_setters_basic.py b/masci_tools/util/xml/xml_setters_basic.py index e8be84a7d..a32f3da31 100644 --- a/masci_tools/util/xml/xml_setters_basic.py +++ b/masci_tools/util/xml/xml_setters_basic.py @@ -30,7 +30,7 @@ def xml_replace_tag(xmltree: XMLLike, element: str | etree._Element, occurrences: int | Iterable[int] | None = None) -> XMLLike: """ - replaces xml tags by another tag on an xmletree in place + Replace XML tags by a given tag on the given XML tree :param xmltree: an xmltree that represents inp.xml :param xpath: a path to the tag to be replaced @@ -80,7 +80,7 @@ def xml_delete_att(xmltree: XMLLike, name: str, occurrences: int | Iterable[int] | None = None) -> XMLLike: """ - Deletes an xml attribute in an xmletree. + Deletes an attribute in the XML tree :param xmltree: an xmltree that represents inp.xml :param xpath: a path to the attribute to be deleted @@ -117,7 +117,7 @@ def xml_delete_att(xmltree: XMLLike, def xml_delete_tag(xmltree: XMLLike, xpath: XPathLike, occurrences: int | Iterable[int] | None = None) -> XMLLike: """ - Deletes a xml tag in an xmletree. + Deletes a tag in the XML tree. :param xmltree: an xmltree that represents inp.xml :param xpath: a path to the tag to be deleted diff --git a/masci_tools/util/xml/xml_setters_names.py b/masci_tools/util/xml/xml_setters_names.py index 17afc6183..79511cc44 100644 --- a/masci_tools/util/xml/xml_setters_names.py +++ b/masci_tools/util/xml/xml_setters_names.py @@ -24,6 +24,7 @@ from masci_tools.util.typing import XPathLike, XMLLike from masci_tools.util.xml.xpathbuilder import XPathBuilder, FilterType +from masci_tools.util.xml.common_functions import process_xpath_argument from masci_tools.io.parsers.fleur_schema import schema_dict_version_dispatch from masci_tools.io.parsers import fleur_schema @@ -78,15 +79,7 @@ def create_tag(xmltree: XMLLike, base_xpath = schema_dict.tag_xpath(tag_name, **kwargs) parent_xpath, tag_name = split_off_tag(base_xpath) - - if complex_xpath is None: - complex_xpath = XPathBuilder(parent_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(parent_xpath, complex_xpath, filters) xmltree = xml_create_tag_schema_dict(xmltree, schema_dict, @@ -129,14 +122,7 @@ def delete_tag(xmltree: XMLLike, base_xpath = schema_dict.tag_xpath(tag_name, **kwargs) - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) check_complex_xpath(xmltree, base_xpath, complex_xpath) return xml_delete_tag(xmltree, complex_xpath, occurrences=occurrences) @@ -176,14 +162,7 @@ def delete_att(xmltree: XMLLike, base_xpath = schema_dict.attrib_xpath(name, **kwargs) tag_xpath, name = split_off_attrib(base_xpath) - if complex_xpath is None: - complex_xpath = XPathBuilder(tag_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(tag_xpath, complex_xpath, filters) check_complex_xpath(xmltree, tag_xpath, complex_xpath) return xml_delete_att(xmltree, complex_xpath, name, occurrences=occurrences) @@ -221,14 +200,7 @@ def replace_tag(xmltree: XMLLike, base_xpath = schema_dict.tag_xpath(tag_name, **kwargs) - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) check_complex_xpath(xmltree, base_xpath, complex_xpath) return xml_replace_tag(xmltree, complex_xpath, element, occurrences=occurrences) @@ -274,15 +246,7 @@ def add_number_to_attrib(xmltree: XMLLike, attrib_xpath = schema_dict.attrib_xpath(name, **kwargs) base_xpath, name = split_off_attrib(attrib_xpath) - - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) return xml_add_number_to_attrib(xmltree, schema_dict, @@ -315,6 +279,8 @@ def add_number_to_first_attrib(xmltree: XMLLike, :param mode: str (either `rel`/`relative` or `abs`/`absolute`). `rel`/`relative` multiplies the old value with `number_to_add` `abs`/`absolute` adds the old value and `number_to_add` + :param filters: Dict specifying constraints to apply on the xpath. + See :py:class:`~masci_tools.util.xml.xpathbuilder.XPathBuilder` for details Kwargs: :param tag_name: str, name of the tag where the attribute should be parsed @@ -383,15 +349,7 @@ def set_attrib_value(xmltree: XMLLike, base_xpath = schema_dict.attrib_xpath(name, **kwargs) base_xpath, name = split_off_attrib(base_xpath) - - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) return xml_set_attrib_value(xmltree, schema_dict, @@ -484,15 +442,7 @@ def set_text(xmltree: XMLLike, from masci_tools.util.xml.xml_setters_xpaths import xml_set_text base_xpath = schema_dict.tag_xpath(tag_name, **kwargs) - - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) return xml_set_text(xmltree, schema_dict, complex_xpath, base_xpath, text, occurrences=occurrences, create=create) @@ -580,15 +530,7 @@ def set_simple_tag(xmltree: XMLLike, tag_info = schema_dict['tag_info'][base_xpath] assert len(tag_info['simple'] | tag_info['complex']) == 0, f"Given tag '{tag_name}' is not simple" - - if complex_xpath is None: - complex_xpath = XPathBuilder(parent_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(parent_xpath, complex_xpath, filters) return xml_set_simple_tag(xmltree, schema_dict, @@ -640,15 +582,7 @@ def set_complex_tag(xmltree: XMLLike, from masci_tools.util.xml.xml_setters_xpaths import xml_set_complex_tag base_xpath = schema_dict.tag_xpath(tag_name, **kwargs) - - if complex_xpath is None: - complex_xpath = XPathBuilder(base_xpath, filters=filters, strict=True) - elif filters is not None: - if not isinstance(complex_xpath, XPathBuilder): - raise ValueError( - 'Provide only one of filters or complex_xpath (Except when complx_xpath is given as a XPathBuilder)') - for key, val in filters.items(): - complex_xpath.add_filter(key, val) + complex_xpath = process_xpath_argument(base_xpath, complex_xpath, filters) return xml_set_complex_tag(xmltree, schema_dict, complex_xpath, base_xpath, changes, create=create) @@ -665,25 +599,22 @@ def set_species_label(xmltree: XMLLike, :param xmltree: xml etree of the inp.xml :param schema_dict: InputSchemaDict containing all information about the structure of the input :param atom_label: string, a label of the atom which specie will be changed. 'all' to change all the species - :param attributedict: a python dict specifying what you want to change. + :param changes: a python dict specifying what you want to change. :param create: bool, if species does not exist create it and all subtags? :returns: xml etree of the new inp.xml """ - from masci_tools.util.schema_dict_util import tag_exists, evaluate_attribute + from masci_tools.util.schema_dict_util import evaluate_attribute if atom_label == 'all': return set_species(xmltree, schema_dict, 'all', changes, create=create) - film = tag_exists(xmltree, schema_dict, 'filmPos') - label_path = f"/{'filmPos' if film else 'relPos'}/@label" - species_to_set = set( evaluate_attribute(xmltree, schema_dict, 'species', filters={'atomGroup': { - label_path: { + ('/filmPos/@label', '/relPos/@label'): { '=': f'{atom_label: >20}' } }}, @@ -719,15 +650,15 @@ def set_species(xmltree: XMLLike, :return xmltree: xml etree of the new inp.xml - **attributedict** is a python dictionary containing dictionaries that specify attributes + **changes** is a python dictionary containing dictionaries that specify attributes to be set inside the certain specie. For example, if one wants to set a MT radius it can be done via:: - attributedict = {'mtSphere' : {'radius' : 2.2}} + changes = {'mtSphere' : {'radius' : 2.2}} Another example:: - 'attributedict': {'special': {'socscale': 0.0}} + 'changes': {'special': {'socscale': 0.0}} that switches SOC terms on a sertain specie. ``mtSphere``, ``atomicCutoffs``, ``energyParameters``, ``lo``, ``electronConfig``, ``nocoParams``, ``ldaU`` and @@ -767,7 +698,7 @@ def clone_species(xmltree: XMLLike, :param new_name: new name of the cloned species :param changes: a optional python dict specifying what you want to change. - :return xmltree: xml etree of the new inp.xml + :returns xmltree: xml etree of the new inp.xml """ from masci_tools.util.schema_dict_util import evaluate_attribute from masci_tools.util.xml.common_functions import eval_xpath @@ -827,7 +758,7 @@ def shift_value_species_label(xmltree: XMLLike, :returns: xml etree of the new inp.xml """ - from masci_tools.util.schema_dict_util import tag_exists, evaluate_attribute + from masci_tools.util.schema_dict_util import evaluate_attribute from masci_tools.util.xml.xml_setters_xpaths import xml_add_number_to_first_attrib from masci_tools.util.xml.common_functions import split_off_attrib @@ -843,11 +774,9 @@ def shift_value_species_label(xmltree: XMLLike, attr_base_path = schema_dict.attrib_xpath(attribute_name, **kwargs) tag_base_xpath, attribute_name = split_off_attrib(attr_base_path) - film = tag_exists(xmltree, schema_dict, 'filmPos') - label_path = f"/{'filmPos' if film else 'relPos'}/@label" filters = None if atom_label != 'all': - filters = {'atomGroup': {label_path: {'=': f'{atom_label: >20}'}}} + filters = {'atomGroup': {('/filmPos/@label', '/relPos/@label'): {'=': f'{atom_label: >20}'}}} species_to_set = set(evaluate_attribute(xmltree, schema_dict, 'species', filters=filters, list_return=True)) @@ -885,18 +814,16 @@ def set_atomgroup_label(xmltree: XMLLike, schema_dict: fleur_schema.SchemaDict, 'changes': {'nocoParams': {'beta': val}} """ - from masci_tools.util.schema_dict_util import tag_exists, evaluate_attribute + from masci_tools.util.schema_dict_util import evaluate_attribute if atom_label == 'all': return set_atomgroup(xmltree, schema_dict, changes, species='all') - film = tag_exists(xmltree, schema_dict, 'filmPos') - label_path = f"/{'filmPos' if film else 'relPos'}/@label" species_to_set = set( evaluate_attribute(xmltree, schema_dict, 'species', filters={'atomGroup': { - label_path: { + ('/filmPos/@label', '/relPos/@label'): { '=': f'{atom_label: >20}' } }}, @@ -920,7 +847,7 @@ def set_atomgroup(xmltree: XMLLike, :param xmltree: xml etree of the inp.xml :param schema_dict: InputSchemaDict containing all information about the structure of the input - :param attributedict: a python dict specifying what you want to change. + :param changes: a python dict specifying what you want to change. :param position: position of an atom group to be changed. If equals to 'all', all species will be changed :param species: atom groups, corresponding to the given species will be changed :param filters: Dict specifying constraints to apply on the xpath. @@ -979,21 +906,16 @@ def switch_species_label(xmltree: XMLLike, :returns: xml etree of the new inp.xml """ - from masci_tools.util.schema_dict_util import tag_exists - if atom_label == 'all': return switch_species(xmltree, schema_dict, new_species_name, species='all', clone=clone, changes=changes) - film = tag_exists(xmltree, schema_dict, 'filmPos') - label_path = f"/{'filmPos' if film else 'relPos'}/@label" - return switch_species(xmltree, schema_dict, new_species_name, clone=clone, changes=changes, filters={'atomGroup': { - label_path: { + ('/filmPos/@label', '/relPos/@label'): { '=': f'{atom_label: >20}' } }}) @@ -1116,15 +1038,17 @@ def set_inpchanges(xmltree: XMLLike, :param xmltree: xml tree that represents inp.xml :param schema_dict: InputSchemaDict containing all information about the structure of the input - :params changes: dictionary {attrib_name : value} with all the wanted changes. + :param changes: dictionary {attrib_name : value} with all the wanted changes. :param path_spec: dict, with ggf. necessary further specifications for the path of the attribute An example of changes:: - changes = {'itmax' : 1, - 'l_noco': True, - 'ctail': False, - 'l_ss': True} + changes = { + 'itmax' : 1, + 'l_noco': True, + 'ctail': False, + 'l_ss': True + } :returns: an xmltree of the inp.xml file with changes. """ @@ -1192,8 +1116,8 @@ def set_kpointlist(xmltree: XMLLike, :returns: an xmltree of the inp.xml file with changes. """ + from masci_tools.util.xml.builder import FleurElementMaker from masci_tools.util.schema_dict_util import evaluate_attribute - from masci_tools.util.xml.converters import convert_to_xml from masci_tools.util.xml.xml_setters_basic import xml_delete_tag import numpy as np @@ -1220,20 +1144,16 @@ def set_kpointlist(xmltree: XMLLike, xmltree = xml_delete_tag(xmltree, f"{kpointlist_xpath}[@name='{name}']") - new_kpo = etree.Element('kPointList', name=name, count=f'{nkpts:d}', type=kpoint_type) - for indx, (kpoint, weight) in enumerate(zip(kpoints, weights)): - weight, _ = convert_to_xml(weight, schema_dict, 'weight') - if indx in special_labels: - new_k = etree.Element('kPoint', weight=weight, label=special_labels[indx]) - else: - new_k = etree.Element('kPoint', weight=weight) - res: tuple[str, bool] = convert_to_xml(kpoint, schema_dict, 'kpoint', text=True) #type:ignore - text, _ = res - new_k.text = text - new_kpo.append(new_k) + E = FleurElementMaker(schema_dict) - xmltree = create_tag(xmltree, schema_dict, new_kpo) + new_kpointset = E.kpointlist(*(E.kpoint(kpoint, weight=weight, label=special_labels[indx]) + if indx in special_labels else E.kpoint(kpoint, weight=weight) + for indx, (kpoint, weight) in enumerate(zip(kpoints, weights))), + name=name, + count=nkpts, + type=kpoint_type) + xmltree = create_tag(xmltree, schema_dict, new_kpointset) if switch: xmltree = switch_kpointset(xmltree, schema_dict, name) @@ -1262,8 +1182,8 @@ def set_kpointlist_max4(xmltree: XMLLike, :returns: an xmltree of the inp.xml file with changes. """ + from masci_tools.util.xml.builder import FleurElementMaker from masci_tools.util.schema_dict_util import eval_simple_xpath - from masci_tools.util.xml.converters import convert_to_xml import numpy as np if not isinstance(kpoints, (list, np.ndarray)) or not isinstance(weights, (list, np.ndarray)): @@ -1280,16 +1200,14 @@ def set_kpointlist_max4(xmltree: XMLLike, if 'kPoint' in child.tag: bzintegration_tag.remove(child) - new_kpo = etree.Element('kPointList', posScale='1.0', weightScale='1.0', count=f'{nkpts:d}') - for kpoint, weight in zip(kpoints, weights): - weight, _ = convert_to_xml(weight, schema_dict, 'weight') - new_k = etree.Element('kPoint', weight=weight) - res: tuple[str, bool] = convert_to_xml(kpoint, schema_dict, 'kpoint', text=True) #type:ignore - text, _ = res - new_k.text = text - new_kpo.append(new_k) + E = FleurElementMaker(schema_dict) + + new_kpointset = E.kpointlist(*(E.kpoint(kpoint, weight=weight) for kpoint, weight in zip(kpoints, weights)), + posscale=1, + weightscale=1, + count=nkpts) - xmltree = create_tag(xmltree, schema_dict, new_kpo, not_contains='altKPoint') + xmltree = create_tag(xmltree, schema_dict, new_kpointset, not_contains='altKPoint') return xmltree @@ -1432,26 +1350,27 @@ def set_kpath_max4(xmltree: XMLLike, :returns: an xmltree of the inp.xml file with changes. """ + from masci_tools.util.xml.builder import FleurElementMaker from masci_tools.util.schema_dict_util import tag_exists - from masci_tools.util.xml.converters import convert_to_fortran_bool, convert_to_xml - from masci_tools.util.xml.xml_setters_basic import xml_replace_tag - - alt_kpt_set_xpath = schema_dict.tag_xpath('altKPointSet') if not tag_exists(xmltree, schema_dict, 'kPointCount', contains='altKPoint'): xmltree = create_tag(xmltree, schema_dict, 'kPointCount', contains='altKPoint', create_parents=True) xmltree = set_first_attrib_value(xmltree, schema_dict, 'purpose', 'bands') - new_kpo = etree.Element('kPointCount', count=f'{count}', gamma=f'{convert_to_fortran_bool(gamma)}') - for label, coord in kpath.items(): - new_k = etree.Element('specialPoint', name=f'{label}') - res: tuple[str, bool] = convert_to_xml(coord, schema_dict, 'kpoint', text=True) #type:ignore - text, _ = res - new_k.text = text - new_kpo.append(new_k) - - kpath_xpath = f"{alt_kpt_set_xpath}[@purpose='bands']/kPointCount" + E = FleurElementMaker(schema_dict) - xmltree = xml_replace_tag(xmltree, kpath_xpath, new_kpo) + new_kpointpath = E.kpointcount( + *(E.specialpoint(kpt, name=name) for name, kpt in kpath.items()), + count=count, + gamma=gamma, + ) + xmltree = replace_tag(xmltree, + schema_dict, + 'kPointCount', + new_kpointpath, + contains='altKPoint', + filters={'altKPointSet': { + 'purpose': 'bands' + }}) return xmltree diff --git a/masci_tools/util/xml/xpathbuilder.py b/masci_tools/util/xml/xpathbuilder.py index 397699b68..9a50942b5 100644 --- a/masci_tools/util/xml/xpathbuilder.py +++ b/masci_tools/util/xml/xpathbuilder.py @@ -15,7 +15,7 @@ """ from __future__ import annotations -from typing import Any, Iterable +from typing import Any, Iterable, Dict import sys if sys.version_info >= (3, 10): from typing import TypeAlias @@ -24,7 +24,7 @@ from lxml import etree -FilterType: TypeAlias = 'dict[str, Any]' +FilterType: TypeAlias = Dict[str, Any] """ Type for filters argument for XPathBuilder """ diff --git a/masci_tools/vis/bokeh_plots.py b/masci_tools/vis/bokeh_plots.py index 87af4d3db..e22f3b753 100644 --- a/masci_tools/vis/bokeh_plots.py +++ b/masci_tools/vis/bokeh_plots.py @@ -17,6 +17,8 @@ from .parameters import ensure_plotter_consistency, NestedPlotParameters from .data import process_data_arguments +from .helpers import get_special_kpoint_ticks + import pandas as pd import numpy as np import warnings @@ -732,32 +734,25 @@ def bokeh_bands(kpath, plot_params.set_defaults(default_type='function', color=linear_cmap(entries.color, 'Blues256', weight_max, -0.05)) - transform = lambda size: markersize_min + markersize_scaling * size / weight_max - plot_data.apply('size', transform) + plot_data.apply('size', lambda size: markersize_min + markersize_scaling * size / weight_max) else: plot_params.set_defaults(default_type='function', color='black') - if special_kpoints is None: - special_kpoints = [] + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints, math_mode='$$') - xticks = [] - xticklabels = {} - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$$\Gamma$$' + pos_to_label = {} + for pos, label in zip(xticks, xticklabels): if pos.is_integer(): - xticklabels[int(pos)] = label - xticklabels[pos] = label - xticks.append(pos) + pos_to_label[int(pos)] = label + pos_to_label[pos] = label - lines = {'horizontal': 0} - lines['vertical'] = xticks + lines = {'horizontal': 0, 'vertical': xticks} limits = {'y': (-15, 15)} plot_params.set_defaults(default_type='function', straight_lines=lines, x_ticks=xticks, - x_ticklabels_overwrite=xticklabels, + x_ticklabels_overwrite=pos_to_label, figure_kwargs={ 'width': 1280, 'height': 720 @@ -909,8 +904,7 @@ def bokeh_spinpol_bands(kpath, mask = [np.logical_and(col.bands > ylimits[0], col.bands < ylimits[1]) for col in data] weight_max = plot_data.max('size', mask=mask) - transform = lambda size: markersize_min + markersize_scaling * size / weight_max - plot_data.apply('size', transform) + plot_data.apply('size', lambda size: markersize_min + markersize_scaling * size / weight_max) plot_params.set_defaults(default_type='function', marker_size=plot_data.get_keys('size')) if scale_color: @@ -923,27 +917,21 @@ def bokeh_spinpol_bands(kpath, color = ['blue', 'red'] plot_params.set_defaults(default_type='function', color=color) - if special_kpoints is None: - special_kpoints = [] + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints, math_mode='$$') - xticks = [] - xticklabels = {} - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$$\Gamma$$' + pos_to_label = {} + for pos, label in zip(xticks, xticklabels): if pos.is_integer(): - xticklabels[int(pos)] = label - xticklabels[pos] = label - xticks.append(pos) + pos_to_label[int(pos)] = label + pos_to_label[pos] = label - lines = {'horizontal': 0} - lines['vertical'] = xticks + lines = {'horizontal': 0, 'vertical': xticks} limits = {'y': (-15, 15)} plot_params.set_defaults(default_type='function', straight_lines=lines, x_ticks=xticks, - x_ticklabels_overwrite=xticklabels, + x_ticklabels_overwrite=pos_to_label, figure_kwargs={ 'width': 1280, 'height': 720 @@ -1023,27 +1011,21 @@ def bokeh_spectral_function(kpath, }, copy_data=copy_data) - if special_kpoints is None: - special_kpoints = [] + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints, math_mode='$$') - xticks = [] - xticklabels = {} - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$$\Gamma$$' + pos_to_label = {} + for pos, label in zip(xticks, xticklabels): if pos.is_integer(): - xticklabels[int(pos)] = label - xticklabels[pos] = label - xticks.append(pos) + pos_to_label[int(pos)] = label + pos_to_label[pos] = label - lines = {'horizontal': e_fermi} - lines['vertical'] = xticks + lines = {'horizontal': e_fermi, 'vertical': xticks} limits = {'y': (plot_data.min('energy'), plot_data.max('energy'))} plot_params.set_defaults(default_type='function', straight_lines=lines, x_ticks=xticks, - x_ticklabels_overwrite=xticklabels, + x_ticklabels_overwrite=pos_to_label, figure_kwargs={ 'width': 1280, 'height': 720 diff --git a/masci_tools/vis/fleur.py b/masci_tools/vis/fleur.py index 5a751424f..30e544696 100644 --- a/masci_tools/vis/fleur.py +++ b/masci_tools/vis/fleur.py @@ -213,25 +213,13 @@ def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, only_spin=None, b spinpol_data = bandsattributes['spins'] == 2 and any('_down' in key for key in bandsdata.keys()) - if weight is not None: - if isinstance(weight, list): - if len(weight) != 2: - raise ValueError(f'Expected 2 weight names. Got: {len(weight)}') - if not all(w in bandsdata for w in weight): - raise ValueError(f'List of weights provided but not all weights are present in bandsdata: {weight}') - elif weight in bandsdata: - if spinpol_data: - raise ValueError('For spin-polarized bandstructure two weights have to be given for spin-up and down') - else: - if spinpol_data: - weight = [f'{weight}_up', f'{weight}_down'] - else: - weight = f'{weight}_up' - if spinpol_data and not spinpol: #Concatenate the _up and _down columns spin_up = bandsdata[[label for label in bandsdata.columns if label.endswith('_up')]] spin_dn = bandsdata[[label for label in bandsdata.columns if label.endswith('_down')]] + rest = bandsdata[[label for label in bandsdata.columns if not label.endswith('_down') \ + and not label.endswith('_up') \ + and label not in ('kpath', 'band_index',)]] kpath = bandsdata['kpath'] band_index = bandsdata['band_index'] @@ -241,14 +229,12 @@ def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, only_spin=None, b kpath = pd.concat([kpath, kpath], ignore_index=True) band_index = pd.concat([band_index, band_index + nbands + 1], ignore_index=True) complete_spin = pd.concat([spin_up, spin_dn], ignore_index=True) + rest = pd.concat([rest, rest], ignore_index=True) #And now add the new kpath and overwrite bandsdata - new_bandsdata = pd.concat([complete_spin, kpath, band_index], axis=1) + new_bandsdata = pd.concat([complete_spin, kpath, band_index, rest], axis=1) bandsdata = new_bandsdata - if isinstance(weight, list): - weight = weight[0] - if 'color_data' in kwargs: color_data = kwargs.pop('color_data') if isinstance(color_data[0], str): @@ -257,6 +243,21 @@ def plot_fleur_bands(bandsdata, bandsattributes, spinpol=True, only_spin=None, b spinpol = spinpol_data and spinpol + if weight is not None: + if isinstance(weight, list): + if len(weight) != 2: + raise ValueError(f'Expected 2 weight names. Got: {len(weight)}') + if not all(w in bandsdata for w in weight): + raise ValueError(f'List of weights provided but not all weights are present in bandsdata: {weight}') + elif weight in bandsdata: + if spinpol: + raise ValueError('For spin-polarized bandstructure two weights have to be given for spin-up and down') + else: + if spinpol: + weight = [f'{weight}_up', f'{weight}_down'] + else: + weight = f'{weight}_up' + backend = PlotBackend.from_str(backend) if spinpol: diff --git a/masci_tools/vis/helpers.py b/masci_tools/vis/helpers.py new file mode 100644 index 000000000..71acde98a --- /dev/null +++ b/masci_tools/vis/helpers.py @@ -0,0 +1,135 @@ +""" +Collection of routines to be reused in plotting routines +""" +from __future__ import annotations + +import numpy as np + +from .data import PlotData + + +def exclude_points(plot_data: PlotData, + *data_keys: str, + limits: dict[str, tuple[float, float]] | None, + padding: float = 0.1) -> None: + """ + Exclude points outside the given limits + + :param plot_data: PlotData instance containing all the data for plots + :param data_keys: str of the keys to consider for excluding points + :param limits: dict of the set plot limits + :param padding: float, determines how far beyond the plot limits a point has to lie to be excluded (default 10%) + """ + + if limits is None: + return + + combined_mask = None + for data_key in data_keys: + + if data_key in limits: + data_limits = limits[data_key] + + #Add padding to both sides of the limits + data_limits = data_limits[0] - padding * (1 + abs(data_limits[0])), data_limits[1] + padding * ( + 1 + abs(data_limits[1])) + + mask = plot_data.get_mask( + lambda x, data_limits=tuple(data_limits): np.logical_and(x > data_limits[0], x < data_limits[1]), + data_key=data_key) + + if combined_mask is None: + combined_mask = mask + else: + combined_mask = [x & y for x, y in zip(mask, combined_mask)] + + if combined_mask is not None: + plot_data.mask_data(combined_mask) + + +def mpl_single_line_or_area(axis, + entry, + source, + area=False, + area_vertical=False, + area_enclosing_line=True, + advance_color_cycle=False, + area_line_alpha=1.0, + **kwargs): + """ + Create a scatterplot, lineplot or area plot for the given entry + on the matplotlib axis + + :param axis: Axes to plot on + :param entry: namedtuple of the entries to plot + :param source: mapping containing the data to plot + :param area: bool, if True fill_betweenx/y will be used to create an area plot + :param area_vertical: bool, if True fill_betweeny will be used + :param area_enclosing_line: bool if True the area plot will have another + line plot around the edge + :param advance_color_cycle: bool, if True the matplotlib color cycle will be advanced + no matter what else is specified + :param area_line_alpha: if an area plot is done this is the alpha parameter (transparency) + + Kwargs are passed to the respective plotting routines + """ + if any(key not in entry._fields for key in ('x', 'y')): + raise ValueError('Entry has to contain x and y fields') + + if area and 'shift' not in entry._fields: + raise ValueError('For area plots entry has to contain shift fields') + + yerr = entry.yerr if 'yerr' in entry._fields else None + xerr = entry.xerr if 'xerr' in entry._fields else None + + if area: + linecolor = kwargs.pop('area_linecolor', None) + #Workaround for https://github.com/JuDFTteam/masci-tools/issues/129 + #fill_between does not advance the color cycle messing up the following colors + if kwargs.get('color') is None: + #This is not ideal but it is the only way I found + #of accessing the state of the color cycle + kwargs['color'] = axis._get_lines.get_next_color() #pylint: disable=protected-access + + if area_vertical: + result = axis.fill_betweenx(entry.y, entry.x, x2=entry.shift, data=source, **kwargs) + else: + result = axis.fill_between(entry.x, entry.y, y2=entry.shift, data=source, **kwargs) + + kwargs['alpha'] = area_line_alpha + kwargs['label'] = None + kwargs['color'] = linecolor or result.get_facecolor()[0] + + if area_enclosing_line: + axis.errorbar(entry.x, entry.y, yerr=yerr, xerr=xerr, data=source, **kwargs) + else: + if kwargs.get('color') is not None and advance_color_cycle: + axis._get_lines.get_next_color() #pylint: disable=protected-access + axis.errorbar(entry.x, entry.y, yerr=yerr, xerr=xerr, data=source, **kwargs) + + return axis + + +def get_special_kpoint_ticks(kpoints: list[tuple[str, float]], math_mode: str = '$') -> tuple[list[float], list[str]]: + r""" + Process the high symmetry kpoints and ggf. replace with appropiate latex symbol + + - Gamma/G is replaced with $\Gamma$ + + :param kpoints: list of tuples with label and position of the points + :param math_mode: Determines the symbol to enter math mode in latex + + :returns: Ticks and their respective labels + """ + if kpoints is None: + kpoints = [] + + ticks = [] + ticklabels = [] + for label, position in kpoints: + if label.lower() in ('gamma', 'g'): + label = rf'{math_mode}\Gamma{math_mode}' + ticklabels.append(label) + ticks.append(position) + + return ticks, ticklabels diff --git a/masci_tools/vis/matplotlib_plotter.py b/masci_tools/vis/matplotlib_plotter.py index a7ffd977a..73e1d3659 100644 --- a/masci_tools/vis/matplotlib_plotter.py +++ b/masci_tools/vis/matplotlib_plotter.py @@ -126,8 +126,9 @@ class MatplotlibPlotter(Plotter): 'length': 2.5 }, 'colorbar': True, - 'colorbar_padding': 0.1, - 'colorbar_options': {}, + 'colorbar_options': { + 'pad': 0.1 + }, # legend properties 'legend': False, 'legend_show_data_labels': False, @@ -264,8 +265,6 @@ class MatplotlibPlotter(Plotter): 'Parameters for minor ticks on the y-axis (Size, fontsize, ...)', 'colorbar': 'If True and the function implements color mapping, a colorbar is shown', - 'colorbar_padding': - 'Specifies the space between plot and colorbar', 'colorbar_options': 'Parameters for displaying the colorbar (Fontsize, ...)', # legend properties @@ -298,15 +297,19 @@ class MatplotlibPlotter(Plotter): _MATPLOTLIB_GENERAL_ARGS = { 'save_plots', 'save_format', 'tightlayout', 'save_raw_plot_data', 'raw_plot_data_format', 'show', 'legend', - 'legend_options', 'colorbar', 'colorbar_padding', 'colorbar_options', 'tick_paramsy', 'tick_paramsx', - 'tick_paramsy_minor', 'tick_paramsx_minor', 'font_options', 'line_options', 'labelfontsize', 'lines', 'scale', - 'limits', 'xticks', 'xticklabels', 'yticks', 'yticklabels', 'figure_kwargs', 'title_font_size', - 'repeat_colors_after', 'color_cycle', 'color_cycle_always_advance' + 'legend_options', 'colorbar', 'colorbar_options', 'tick_paramsy', 'tick_paramsx', 'tick_paramsy_minor', + 'tick_paramsx_minor', 'font_options', 'line_options', 'labelfontsize', 'lines', 'scale', 'limits', 'xticks', + 'xticklabels', 'yticks', 'yticklabels', 'figure_kwargs', 'title_font_size', 'repeat_colors_after', + 'color_cycle', 'color_cycle_always_advance' 'sub_colormap', 'save_options' } _TYPE_TO_KWARGS = { 'default': {'linewidth', 'linestyle', 'marker', 'markersize', 'color', 'plot_label', 'plot_alpha', 'zorder'}, + 'colormap_scatter': { + 'linewidth', 'linestyle', 'marker', 'markersize', 'color', 'plot_label', 'plot_alpha', 'zorder', 'cmap', + 'norm' + }, 'area': {'area_linecolor', 'area_alpha', 'zorder'}, 'colormesh': { 'linewidth', 'linestyle', 'shading', 'rasterized', 'cmap', 'norm', 'edgecolor', 'facecolor', 'plot_label', @@ -395,6 +398,10 @@ def plot_kwargs(self, plot_kwargs['cmap'] = self.truncate_colormap(plot_kwargs['cmap'], *self['sub_colormap']) + if self['limits'] is not None and 'color' in self['limits'] and 'cmap' in plot_kwargs: + if 'norm' not in plot_kwargs: + plot_kwargs['vmin'], plot_kwargs['vmax'] = self['limits']['color'] + if list_of_dicts: plot_kwargs = self.dict_of_lists_to_list_of_dicts(plot_kwargs, self.single_plot, @@ -633,19 +640,35 @@ def show_colorbar(self, ax): if self['colorbar']: if isinstance(self['cmap'], list): - raise ValueError('show_colorbar only available for single colormaps') - mappable = cm.ScalarMappable(cmap=self['cmap'], norm=self['norm']) - if self['limits'] is not None: - if 'color' in self['limits']: - cmin = self['limits']['color'][0] - cmax = self['limits']['color'][1] - mappable.set_clim(cmin, cmax) + cmaps = self['cmap'] + else: + cmaps = [self['cmap']] + bar_ax = None + cmin = cmax = None + if self['limits'] is not None and 'color' in self['limits']: + cmin, cmax = self['limits']['color'] coptions = copy.deepcopy(self['colorbar_options']) labelsize = coptions.pop('labelsize', None) - cbar = plt.colorbar(mappable, ax=ax, pad=self['colorbar_padding'], **coptions) - if labelsize is not None: - cbar.ax.tick_params(labelsize=labelsize) + label = coptions.pop('label', '') + + for indx, cmap in enumerate(cmaps): + mappable = cm.ScalarMappable(cmap=cmap, norm=self['norm']) + if cmin is not None: + mappable.set_clim(cmin, cmax) + + cbar = plt.colorbar(mappable, ax=bar_ax or ax, **coptions) + + if indx < len(cmaps) - 1: + cbar.ax.tick_params(labelsize=0) + elif labelsize is not None: + cbar.ax.tick_params(labelsize=labelsize) + + if bar_ax is None: + bar_ax = cbar.ax + coptions['fraction'] = 0.3 + + cbar.set_label(label) @staticmethod def truncate_colormap(cmap, minval=0.0, maxval=1.0, n=256): diff --git a/masci_tools/vis/plot_methods.py b/masci_tools/vis/plot_methods.py index 99c5c39ad..4f1329247 100644 --- a/masci_tools/vis/plot_methods.py +++ b/masci_tools/vis/plot_methods.py @@ -33,6 +33,8 @@ from .parameters import ensure_plotter_consistency, NestedPlotParameters from .data import process_data_arguments +from .helpers import exclude_points, mpl_single_line_or_area, get_special_kpoint_ticks + import warnings import copy import typing @@ -41,7 +43,6 @@ import matplotlib.pyplot as plt from scipy.stats import norm from pprint import pprint -import pandas as pd plot_params = MatplotlibPlotter() @@ -188,41 +189,19 @@ def single_scatterplot(xdata, kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) ax = plot_params.prepare_plot(title=title, xlabel=xlabel, ylabel=ylabel, axis=axis) - #ax.xaxis.set_major_formatter(DateFormatter("%b %y")) - #if yerr or xerr: - # p1 = ax.errorbar(xdata, ydata, linetyp, label=plotlabel, color=color, - # linewidth=linewidth_g, markersize=markersize_g, yerr=yerr, xerr=xerr) - #else: - # p1 = ax.plot(xdata, ydata, linetyp, label=plotlabel, color=color, - # linewidth=linewidth_g, markersize=markersize_g) - # TODO customizable error bars fmt='o', ecolor='g', capthick=2, ... - # there the if is prob better... plot_kwargs = plot_params.plot_kwargs() entry, source = plot_data.items(first=True) - if plot_params['area_plot']: - linecolor = plot_kwargs.pop('area_linecolor', None) - if plot_params['area_vertical']: - result = ax.fill_betweenx(entry.y, entry.x, x2=entry.shift, data=source, **plot_kwargs, **kwargs) - else: - result = ax.fill_between(entry.x, entry.y, y2=entry.shift, data=source, **plot_kwargs, **kwargs) - plot_kwargs.pop('alpha', None) - plot_kwargs.pop('label', None) - plot_kwargs.pop('color', None) - if plot_params['area_enclosing_line']: - if linecolor is None: - linecolor = result.get_facecolor()[0] - ax.errorbar(entry.x, - entry.y, - yerr=entry.yerr, - xerr=entry.xerr, - alpha=plot_params['plot_alpha'], - color=linecolor, - data=source, - **plot_kwargs, - **kwargs) - else: - ax.errorbar(entry.x, entry.y, yerr=entry.yerr, xerr=entry.xerr, data=source, **plot_kwargs, **kwargs) + ax = mpl_single_line_or_area(ax, + entry, + source, + area=plot_params['area_plot'], + area_vertical=plot_params['area_vertical'], + area_enclosing_line=plot_params['area_enclosing_line'], + area_line_alpha=plot_params['plot_alpha'], + advance_color_cycle=plot_params['color_cycle_always_advance'], + **plot_kwargs, + **kwargs) plot_params.set_scale(ax) plot_params.set_limits(ax) @@ -328,69 +307,27 @@ def multiple_scatterplots(xdata, kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) ax = plot_params.prepare_plot(title=title, xlabel=xlabel, ylabel=ylabel, axis=axis) - if exclude_points_outside_plot_area and plot_params['limits'] is not None: + if exclude_points_outside_plot_area: #Mask the values to exclude the ones outside the plotting area - mask = None - if 'y' in plot_params['limits']: - ylimits = plot_params['limits']['y'] - ylimits = ylimits[0] - 0.1 * (1 + abs(ylimits[0])), ylimits[1] + 0.1 * (1 + abs(ylimits[1])) - y_mask = lambda y, ylimits=tuple(ylimits): np.logical_and(y > ylimits[0], y < ylimits[1]) - mask = plot_data.get_mask(y_mask, data_key='y') - if 'x' in plot_params['limits']: - xlimits = plot_params['limits']['x'] - xlimits = xlimits[0] - 0.1 * (1 + abs(xlimits[0])), xlimits[1] + 0.1 * (1 + abs(xlimits[1])) - x_mask = lambda x, xlimits=tuple(xlimits): np.logical_and(x > xlimits[0], x < xlimits[1]) - x_mask = plot_data.get_mask(x_mask, data_key='x') - if mask is None: - mask = x_mask - else: - mask = [x & y for x, y, in zip(x_mask, mask)] - - if mask is not None: - plot_data.mask_data(mask) + exclude_points(plot_data, 'x', 'y', limits=plot_params['limits']) # TODO good checks for input and setting of internals before plotting # allow all arguments as value then use for all or as lists with the righ length. plot_kwargs = plot_params.plot_kwargs() - colors = [] for indx, ((entry, source), params) in enumerate(zip(plot_data.items(), plot_kwargs)): - if plot_params[('area_plot', indx)]: - #Workaround for https://github.com/JuDFTteam/masci-tools/issues/129 - #fill_between does not advance the color cycle messing up the following colors - if params.get('color') is None: - #This is not ideal but it is the only way I found - #of accessing the state of the color cycle - params['color'] = ax._get_lines.get_next_color() #pylint: disable=protected-access - linecolor = params.pop('area_linecolor', None) - if plot_params[('area_vertical', indx)]: - result = ax.fill_betweenx(entry.y, entry.x, x2=entry.shift, data=source, **params, **kwargs) - else: - result = ax.fill_between(entry.x, entry.y, y2=entry.shift, data=source, **params, **kwargs) - colors.append(result.get_facecolor()[0]) - params.pop('alpha', None) - params.pop('label', None) - params.pop('color', None) - if plot_params[('area_enclosing_line', indx)]: - if linecolor is None: - linecolor = result.get_facecolor()[0] - ax.errorbar(entry.x, - entry.y, - yerr=entry.yerr, - xerr=entry.xerr, - alpha=plot_params[('plot_alpha', indx)], - color=linecolor, - data=source, - label=None, - **params, - **kwargs) - else: - if params.get('color') is not None and plot_params['color_cycle_always_advance']: - ax._get_lines.get_next_color() #pylint: disable=protected-access - result = ax.errorbar(entry.x, entry.y, yerr=entry.yerr, xerr=entry.xerr, data=source, **params, **kwargs) - colors.append(result.lines[0].get_color()) + ax = mpl_single_line_or_area(ax, + entry, + source, + area=plot_params[('area_plot', indx)], + area_vertical=plot_params[('area_vertical', indx)], + area_enclosing_line=plot_params[('area_enclosing_line', indx)], + area_line_alpha=plot_params[('plot_alpha', indx)], + advance_color_cycle=plot_params['color_cycle_always_advance'], + **params, + **kwargs) plot_params.set_scale(ax) plot_params.set_limits(ax) @@ -496,28 +433,11 @@ def multi_scatter_plot(xdata, kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) ax = plot_params.prepare_plot(title=title, xlabel=xlabel, ylabel=ylabel, axis=axis) - if exclude_points_outside_plot_area and plot_params['limits'] is not None: + if exclude_points_outside_plot_area: #Mask the values to exclude the ones outside the plotting area - mask = None - if 'y' in plot_params['limits']: - ylimits = plot_params['limits']['y'] - ylimits = ylimits[0] - 0.1 * (1 + abs(ylimits[0])), ylimits[1] + 0.1 * (1 + abs(ylimits[1])) - y_mask = lambda y, ylimits=tuple(ylimits): np.logical_and(y > ylimits[0], y < ylimits[1]) - mask = plot_data.get_mask(y_mask, data_key='y') - if 'x' in plot_params['limits']: - xlimits = plot_params['limits']['x'] - xlimits = xlimits[0] - 0.1 * (1 + abs(xlimits[0])), xlimits[1] + 0.1 * (1 + abs(xlimits[1])) - x_mask = lambda x, xlimits=tuple(xlimits): np.logical_and(x > xlimits[0], x < xlimits[1]) - x_mask = plot_data.get_mask(x_mask, data_key='x') - if mask is None: - mask = x_mask - else: - mask = [x & y for x, y, in zip(x_mask, mask)] - - if mask is not None: - plot_data.mask_data(mask) + exclude_points(plot_data, 'x', 'y', limits=plot_params['limits']) - plot_kwargs = plot_params.plot_kwargs(ignore='markersize', extra_keys={'cmap'}) + plot_kwargs = plot_params.plot_kwargs('colormap_scatter', ignore='markersize') legend_elements = [] legend_labels = [] @@ -662,16 +582,13 @@ def waterfall_plot(xdata, copy_data=copy_data, forbid_split_up={'x', 'y', 'z'}) - clim = None - if 'limits' in kwargs: - clim = kwargs['limits'].get('color', None) - else: - kwargs['limits'] = {} - if clim is None: - clim = (kwargs.get('vmin', plot_data.min('z')), kwargs.get('vmax', plot_data.max('z'))) - kwargs['limits']['color'] = clim + clim = plot_data.min('z'), plot_data.max('z') - plot_params.set_defaults(default_type='function', markersize=30, linewidth=0, area_plot=False) + plot_params.set_defaults(default_type='function', + markersize=30, + linewidth=0, + area_plot=False, + limits={'color': clim}) kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) ax = plot_params.prepare_plot(title=title, xlabel=xlabel, ylabel=ylabel, zlabel=zlabel, axis=axis, projection='3d') @@ -730,20 +647,12 @@ def surface_plot(xdata, copy_data=copy_data, forbid_split_up={'x', 'y', 'z'}) - clim = None - if 'limits' in kwargs: - clim = kwargs['limits'].get('color', None) - else: - kwargs['limits'] = {} - if clim is None: - clim = (kwargs.get('vmin', plot_data.min('z')), kwargs.get('vmax', plot_data.max('z'))) - kwargs['limits']['color'] = clim - - plot_params.set_defaults(default_type='function', linewidth=0, area_plot=False) + clim = plot_data.min('z'), plot_data.max('z') + plot_params.set_defaults(default_type='function', linewidth=0, area_plot=False, limits={'color': clim}) kwargs = plot_params.set_parameters(continue_on_error=True, **kwargs) ax = plot_params.prepare_plot(title=title, xlabel=xlabel, ylabel=ylabel, zlabel=zlabel, axis=axis, projection='3d') - plot_kwargs = plot_params.plot_kwargs(ignore=['markersize', 'marker'], extra_keys={'cmap'}) + plot_kwargs = plot_params.plot_kwargs(ignore=['markersize', 'marker'], extra_keys={'cmap', 'norm'}) data = plot_data.values(first=True) ax.plot_surface(data.x, data.y, data.z, **plot_kwargs, **kwargs) @@ -1994,31 +1903,19 @@ def plot_bands(kpath, raise ValueError('color_data should not be provided when scale_color is True') plot_data.copy_data('size', 'color', rename_original=True) - if special_kpoints is None: - special_kpoints = [] - - xticks = [] - xticklabels = [] - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$\Gamma$' - xticklabels.append(label) - xticks.append(pos) + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints) entries = plot_data.keys(first=True) if entries.size is not None: ylimits = (-15, 15) if 'limits' in kwargs: - if 'y' in kwargs['limits']: - ylimits = kwargs['limits']['y'] + ylimits = kwargs['limits'].get('y', (-15, 15)) mask = lambda bands, ylimits=tuple(ylimits): np.logical_and(bands > ylimits[0], bands < ylimits[1]) weight_max = plot_data.max('size', mask=mask, mask_data_key='bands') - if 'vmax' not in kwargs: - kwargs['vmax'] = weight_max if scale_color: - plot_params.set_defaults(default_type='function', cmap='Blues') + plot_params.set_defaults(default_type='function', cmap='Blues', limits={'color': (0, weight_max)}) if 'cmap' not in kwargs: #Cut off the white end of the Blues/Reds colormap plot_params.set_defaults(default_type='function', sub_colormap=(0.15, 1.0)) @@ -2038,7 +1935,11 @@ def plot_bands(kpath, line_options={'zorder': -1}, plot_label='Eigenvalues', legend_remove_duplicates=True, - colorbar=False) + colorbar=False, + colorbar_options={ + 'pad': 0.05, + 'label': 'Weight' + }) if line_plot: plot_params.set_defaults(default_type='function', marker=None) @@ -2158,33 +2059,20 @@ def plot_spinpol_bands(kpath, raise ValueError('color_data should not be provided when scale_color is True') plot_data.copy_data('size', 'color', rename_original=True) - if special_kpoints is None: - special_kpoints = {} - + weight_max = None if any(entry.size is not None for entry in plot_data.keys()): ylimits = (-15, 15) if 'limits' in kwargs: - if 'y' in kwargs['limits']: - ylimits = kwargs['limits']['y'] + ylimits = kwargs['limits'].get('y', (-15, 15)) mask = lambda bands, ylimits=tuple(ylimits): np.logical_and(bands > ylimits[0], bands < ylimits[1]) weight_max = plot_data.max('size', mask=mask, mask_data_key='bands') - if 'vmax' not in kwargs: - kwargs['vmax'] = weight_max - transform = lambda size: (markersize_min + markersize_scaling * size / weight_max)**2 plot_data.apply('size', transform) - xticks = [] - xticklabels = [] - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$\Gamma$' - xticklabels.append(label) - xticks.append(pos) - + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints) lines = {'vertical': xticks, 'horizontal': e_fermi} cmaps = None @@ -2198,6 +2086,8 @@ def plot_spinpol_bands(kpath, cmaps = 'Blues' limits = {'x': (plot_data.min('kpath'), plot_data.max('kpath')), 'y': (-15, 15)} + if weight_max is not None: + limits['color'] = (0, weight_max) plot_params.set_defaults(default_type='function', lines=lines, limits=limits, @@ -2211,7 +2101,11 @@ def plot_spinpol_bands(kpath, line_options={'zorder': -1}, plot_label=['Spin Up', 'Spin Down'], zorder=[2, 1], - colorbar=False) + colorbar=False, + colorbar_options={ + 'pad': 0.05, + 'label': 'Weight' + }) if line_plot: plot_params.set_defaults(default_type='function', marker=None) @@ -2296,17 +2190,7 @@ def plot_spectral_function(kpath, }, copy_data=copy_data) - if special_kpoints is None: - special_kpoints = [] - - xticks = [] - xticklabels = [] - for label, pos in special_kpoints: - if label in ('Gamma', 'g'): - label = r'$\Gamma$' - xticklabels.append(label) - xticks.append(pos) - + xticks, xticklabels = get_special_kpoint_ticks(special_kpoints) lines = {'vertical': xticks, 'horizontal': e_fermi} limits = {'x': (plot_data.min('kpath'), plot_data.max('kpath')), 'y': (-15, 15)} diff --git a/pyproject.toml b/pyproject.toml index d94325e5f..78e765eff 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -46,20 +46,21 @@ pre-commit = [ 'mypy==0.940', 'pre-commit>=2.6.0', 'yapf>=0.30.0', - 'pylint~=2.11.1', + 'pylint~=2.14', 'pytest~=6.0', 'lxml-stubs~=0.4.0', 'types-pytz', 'types-tabulate', - 'types-click' + 'types-click', + 'types-pygments' ] docs = [ - 'sphinx~=4.1', + 'sphinx~=5.0', 'sphinx_rtd_theme', 'sphinx-click', - 'sphinx-toolbox<=2.15.2', 'sphinx-autodoc-typehints', - "myst-parser~=0.15.2", + 'myst-nb', + 'sphinx-copybutton' ] testing = [ 'pytest~=6.0', @@ -110,7 +111,9 @@ disallow_subclassing_any = true module = [ 'h5py', 'humanfriendly', - 'yaml' + 'yaml', + 'lxml.builder', + 'IPython.*' ] follow_imports = 'skip' ignore_missing_imports = true @@ -156,7 +159,6 @@ disable = [ "line-too-long", "locally-disabled", "wildcard-import", - "locally-enabled", "too-many-instance-attributes", "fixme", "len-as-condition", @@ -170,7 +172,6 @@ disable = [ "missing-function-docstring", "too-many-locals", "too-many-branches", - "no-self-use", "c-extension-no-member", "too-many-statements", "too-many-nested-blocks", @@ -199,7 +200,7 @@ split_arguments_when_comma_terminated = true indent_dictionary_value = false [bumpver] -current_version = "0.10.1" +current_version = "0.11.0" version_pattern = "MAJOR.MINOR.PATCH[TAGNUM]" commit_message = "bump version {old_version} -> {new_version}" commit = true diff --git a/tests/files/fleur/greensf/greensf_jij_mx.hdf b/tests/files/fleur/greensf/greensf_jij_mx.hdf new file mode 100644 index 000000000..dbab63be4 Binary files /dev/null and b/tests/files/fleur/greensf/greensf_jij_mx.hdf differ diff --git a/tests/files/fleur/greensf/greensf_jij_my.hdf b/tests/files/fleur/greensf/greensf_jij_my.hdf new file mode 100644 index 000000000..7c6a39ed2 Binary files /dev/null and b/tests/files/fleur/greensf/greensf_jij_my.hdf differ diff --git a/tests/files/fleur/greensf/greensf_jij_mz.hdf b/tests/files/fleur/greensf/greensf_jij_mz.hdf new file mode 100644 index 000000000..9f5f77b36 Binary files /dev/null and b/tests/files/fleur/greensf/greensf_jij_mz.hdf differ diff --git a/tests/files/fleur/test_multiple_ksets.xml b/tests/files/fleur/test_multiple_ksets.xml index a62b9dbc6..d4dc63a12 100644 --- a/tests/files/fleur/test_multiple_ksets.xml +++ b/tests/files/fleur/test_multiple_ksets.xml @@ -48,6 +48,12 @@ 0.000000 0.000000 0.000000 + + 0.000000 0.000000 0.000000 + 1.000000 0.000000 0.000000 + 0.000000 1.000000 0.000000 + 0.000000 0.000000 1.000000 + diff --git a/tests/files/fleur_vis/bands_weighted_log_scale_colorbar.png b/tests/files/fleur_vis/bands_weighted_log_scale_colorbar.png new file mode 100644 index 000000000..9b2fe20c5 Binary files /dev/null and b/tests/files/fleur_vis/bands_weighted_log_scale_colorbar.png differ diff --git a/tests/files/fleur_vis/bands_weighted_log_scale_colorbar_spinpol.png b/tests/files/fleur_vis/bands_weighted_log_scale_colorbar_spinpol.png new file mode 100644 index 000000000..a40ca8c3e Binary files /dev/null and b/tests/files/fleur_vis/bands_weighted_log_scale_colorbar_spinpol.png differ diff --git a/tests/files/fleur_vis/bands_weighted_non_spinpol_custom_weight.png b/tests/files/fleur_vis/bands_weighted_non_spinpol_custom_weight.png new file mode 100644 index 000000000..28ce58e73 Binary files /dev/null and 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differ diff --git a/tests/io/test_fleur_inpgen.py b/tests/io/test_fleur_inpgen.py index 62e8a6cb6..e4c248fc2 100644 --- a/tests/io/test_fleur_inpgen.py +++ b/tests/io/test_fleur_inpgen.py @@ -2,6 +2,7 @@ Tests of the fleur_inpgen module """ import tempfile +from pathlib import Path import numpy as np from masci_tools.io.common_functions import convert_to_pystd @@ -21,14 +22,40 @@ def test_write_inpgen_file_defaults_dict(file_regression): 'kind_name': 'Si' }] - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, file=tmp.name) + write_inpgen_file(cell, sites, kinds, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) +def test_write_inpgen_file_defaults_dict_filename(file_regression): + + from masci_tools.io.fleur_inpgen import write_inpgen_file + + param = 5.43 + cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]] + kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}] + sites = [{ + 'position': (0.0, 0.0, 0.0), + 'kind_name': 'Si' + }, { + 'position': (1.3575, 1.3575, 1.3575), + 'kind_name': 'Si' + }] + + with tempfile.TemporaryDirectory() as td: + + write_inpgen_file(cell, sites, kinds, file=Path(td) / 'result.txt') + + with open(Path(td) / 'result.txt', encoding='utf-8') as file: + content = file.read() + + file_regression.check(content, basename='test_write_inpgen_file_defaults_dict') + + def test_write_inpgen_file_defaults_str(file_regression): from masci_tools.io.fleur_inpgen import write_inpgen_file @@ -56,9 +83,10 @@ def test_write_inpgen_file_defaults_tuple(file_regression): cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]] sites = [((0.0, 0.0, 0.0), 'Si', 'Si'), ((1.3575, 1.3575, 1.3575), 'Si', 'Si')] - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, file=tmp.name) + write_inpgen_file(cell, sites, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -76,9 +104,10 @@ def test_write_inpgen_file_defaults_direct(file_regression): AtomSiteProperties(position=(1.3575, 1.3575, 1.3575), symbol='Si', kind='Si') ] - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, file=tmp.name) + write_inpgen_file(cell, sites, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -120,9 +149,10 @@ def test_write_inpgen_file_parameters(file_regression): } } - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp.name) + write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -166,9 +196,10 @@ def test_write_inpgen_file_econfig(file_regression): } } - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp.name) + write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -212,9 +243,10 @@ def test_write_inpgen_file_soc_qss(file_regression): } } - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp.name) + write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -255,9 +287,10 @@ def test_write_inpgen_file_film(file_regression): }, } - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp.name, pbc=(True, True, False)) + write_inpgen_file(cell, sites, kinds, input_params=parameters, file=tmp, pbc=(True, True, False)) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -304,9 +337,10 @@ def test_write_inpgen_file_x_and_bunchatom(file_regression): 'kind_name': 'Nb' }] - with tempfile.NamedTemporaryFile('r') as tmp: + with tempfile.TemporaryFile('w+') as tmp: - write_inpgen_file(cell, sites, kinds, file=tmp.name, pbc=(True, True, False)) + write_inpgen_file(cell, sites, kinds, file=tmp, pbc=(True, True, False)) + tmp.seek(0) content = tmp.read() file_regression.check(content) @@ -449,8 +483,10 @@ def test_get_parameter_write_inpgen_roundtrip(file_regression, load_inpxml): params = get_parameter_data(xmltree, schema_dict) atoms, cell, pbc = get_structure_data(xmltree, schema_dict) - with tempfile.NamedTemporaryFile('r') as tmp: - write_inpgen_file(cell, atoms, input_params=params, file=tmp.name) + with tempfile.TemporaryFile('w+') as tmp: + + write_inpgen_file(cell, atoms, input_params=params, file=tmp) + tmp.seek(0) content = tmp.read() file_regression.check(content) diff --git a/tests/io/test_fleurxmlmodifier.py b/tests/io/test_fleurxmlmodifier.py index 4d579e8fd..c17a1e231 100644 --- a/tests/io/test_fleurxmlmodifier.py +++ b/tests/io/test_fleurxmlmodifier.py @@ -94,9 +94,10 @@ def test_fleurxml_modifier_modify_xmlfile_simple(test_file): #The underlying methods are tested in the specific tests for the setters #We only want to ensure that the procedure finishes without error - xmltree = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) assert xmltree is not None + assert len(add_files) == 0 def test_fleurxml_modifier_modify_xmlfile_undo(test_file): @@ -129,9 +130,10 @@ def test_fleurxml_modifier_modify_xmlfile_undo(test_file): #The underlying methods are tested in the specific tests for the setters #We only want to ensure that the procedure finishes without error - xmltree = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) assert xmltree is not None + assert len(add_files) == 0 def test_fleurxml_modifier_from_list(test_file): @@ -204,9 +206,10 @@ def test_fleurxml_modifier_from_list(test_file): #The underlying methods are tested in the specific tests for the setters #We only want to ensure that the procedure finishes without error - xmltree = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) assert xmltree is not None + assert len(add_files) == 0 def test_fleurxml_modifier_task_list_construction(): @@ -415,9 +418,10 @@ def test_fleurxml_modifier_modify_xmlfile_undo_revert_all(test_file): #The underlying methods are tested in the specific tests for the setters #We only want to ensure that the procedure finishes without error - xmltree = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_PATH)) assert xmltree is not None + assert len(add_files) == 0 def test_fleurxmlmodifier_nmmpmat(test_file): @@ -431,17 +435,17 @@ def test_fleurxmlmodifier_nmmpmat(test_file): # Found invalid diagonal element for species Ga-1, spin 1 and l=2 with pytest.raises(ValueError, match=r'Changes were not valid \(n_mmp_mat file is not compatible\)'): fm.modify_xmlfile(test_file(TEST_INPXML_LDAU_PATH)) - xmltree, nmmpmat = fm.modify_xmlfile(test_file(TEST_INPXML_LDAU_PATH), validate_changes=False) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_LDAU_PATH), validate_changes=False) assert xmltree is not None - assert nmmpmat is not None + assert add_files['n_mmp_mat'] is not None - xmltree, nmmpmat = fm.modify_xmlfile(test_file(TEST_INPXML_LDAU_PATH), - original_nmmp_file=test_file(TEST_NMMPMAT_PATH), - validate_changes=False) + xmltree, add_files = fm.modify_xmlfile(test_file(TEST_INPXML_LDAU_PATH), + original_nmmp_file=test_file(TEST_NMMPMAT_PATH), + validate_changes=False) assert xmltree is not None - assert nmmpmat is not None + assert add_files['n_mmp_mat'] is not None def test_fleurxmlmodifier_deprecated_validate(): @@ -475,6 +479,7 @@ def test_fleurxmlmodifier_included_files(file_regression, test_file): fm.set_text('kPoint', [0.0, 0.0, 0.0], complex_xpath="/fleurInput/cell/bzIntegration/kPointLists/kPointList[@name='TEST']/kPoint") - xmltree = fm.modify_xmlfile(test_file('fleur/test_clear.xml'), validate_changes=False) + xmltree, add_files = fm.modify_xmlfile(test_file('fleur/test_clear.xml'), validate_changes=False) + assert len(add_files) == 0 file_regression.check(etree.tostring(xmltree, encoding='unicode', pretty_print=True), extension='.xml') diff --git a/tests/io/test_fleurxmlmodifier/test_fleurxmlmodifier_included_files.xml b/tests/io/test_fleurxmlmodifier/test_fleurxmlmodifier_included_files.xml index 32e64549c..fd53ba13a 100644 --- a/tests/io/test_fleurxmlmodifier/test_fleurxmlmodifier_included_files.xml +++ b/tests/io/test_fleurxmlmodifier/test_fleurxmlmodifier_included_files.xml @@ -96,4 +96,7 @@ + + + diff --git a/tests/io/test_hdf5_reader.py b/tests/io/test_hdf5_reader.py index b7d07a7b3..c87238d5d 100644 --- a/tests/io/test_hdf5_reader.py +++ b/tests/io/test_hdf5_reader.py @@ -3,6 +3,7 @@ """ from masci_tools.io.common_functions import convert_to_pystd import os +import pytest CURRENT_DIR = os.path.dirname(os.path.abspath(__file__)) HDFTEST_DIR = os.path.join(CURRENT_DIR, 'files/hdf5_reader') @@ -85,3 +86,81 @@ def test_hdf5_reader_bands_specific_weight(data_regression, test_file): data, attrs = reader.read(recipe=get_fleur_bands_specific_weights('MT:1d')) data_regression.check({'datasets': convert_to_pystd(data), 'attributes': convert_to_pystd(attrs)}) + + +def test_hdf5_reader_fileobjects(test_file): + """ + Test the opening and closing of the HDF5file with + different inputs + We don't test the output but we make sure that the read runs through + """ + import h5py + from pathlib import Path + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + TEST_FILE = test_file('hdf5_reader/banddos_bands.hdf') + + with HDF5Reader(Path(TEST_FILE)) as reader: + assert isinstance(reader.file, h5py.File) + reader.read(recipe=FleurBands) + + with HDF5Reader(os.fsencode(TEST_FILE)) as reader: + assert isinstance(reader.file, h5py.File) + reader.read(recipe=FleurBands) + + with open(TEST_FILE, 'rb') as file: + with HDF5Reader(file) as reader: + assert isinstance(reader.file, h5py.File) + reader.read(recipe=FleurBands) + + class FileHandleNoName: + """ + File handle with no filename + """ + + def __init__(self, handle) -> None: + self._handle = handle + + def __getattr__(self, name): + if name != 'name': + return getattr(self._handle, name) + raise AttributeError(f'{self.__class__.__name__!r} object has no attribute {name!r}') + + with open(TEST_FILE, 'rb') as file: + with HDF5Reader(FileHandleNoName(file)) as reader: + assert isinstance(reader.file, h5py.File) + assert reader.filename == 'UNKNOWN' + reader.read(recipe=FleurBands) + + with open(TEST_FILE, 'rb') as file: + with HDF5Reader(FileHandleNoName(file), filename='test.hdf5') as reader: + assert isinstance(reader.file, h5py.File) + assert reader.filename == 'test.hdf5' + reader.read(recipe=FleurBands) + import sys + if sys.version_info >= (3, 8, 0): + + class FileHandleNoBackwardsSeek: + """ + File handle with no support for seek with whence=2 + """ + + def __init__(self, handle) -> None: + self._handle = handle + + def seek(self, target, whence=0): + if whence == 2: + raise NotImplementedError('whence=2 not supported') + return self._handle(target, whence=whence) + + def __getattr__(self, name): + return getattr(self._handle, name) + + with pytest.raises(NotImplementedError): + with open(TEST_FILE, 'rb') as file: + h5py.File(FileHandleNoBackwardsSeek(file), 'r') + + with open(TEST_FILE, 'rb') as file: + with HDF5Reader(FileHandleNoBackwardsSeek(file)) as reader: + assert isinstance(reader.file, h5py.File) + reader.read(recipe=FleurBands) diff --git a/tests/io/test_io_fleurxml.py b/tests/io/test_io_fleurxml.py index 65a565860..31b70275a 100644 --- a/tests/io/test_io_fleurxml.py +++ b/tests/io/test_io_fleurxml.py @@ -31,11 +31,16 @@ def test_load_inpxml(test_file): assert xmltree is not None assert schema_dict['inp_version'] == '0.34' - #Pass file content + #Pass file content as bytes with open(TEST_INPXML_PATH, 'rb') as inpfile: content = inpfile.read() xmltree, schema_dict = load_inpxml(content, base_url=TEST_INPXML_PATH) + #Pass file content as string + with open(TEST_INPXML_PATH, encoding='utf-8') as inpfile: + content = inpfile.read() + xmltree, schema_dict = load_inpxml(content, base_url=TEST_INPXML_PATH) + assert xmltree is not None assert schema_dict['inp_version'] == '0.34' @@ -48,7 +53,7 @@ def test_load_inpxml(test_file): assert schema_dict['inp_version'] == '0.34' #Pass file content - with open(TEST_INPXML_PATH, 'rb') as inpfile: + with open(TEST_INPXML_PATH, encoding='utf-8') as inpfile: content = inpfile.read() with pytest.warns(UserWarning): xmltree, schema_dict = load_inpxml(content) @@ -85,11 +90,16 @@ def test_load_outxml(test_file): assert schema_dict['out_version'] == '0.34' assert schema_dict['inp_version'] == '0.34' - #Pass file content + #Pass file content as bytes with open(TEST_OUTXML_PATH, 'rb') as outfile: content = outfile.read() xmltree, schema_dict = load_outxml(content, base_url=TEST_OUTXML_PATH) + #Pass file content as string + with open(TEST_OUTXML_PATH, encoding='utf-8') as outfile: + content = outfile.read() + xmltree, schema_dict = load_outxml(content, base_url=TEST_OUTXML_PATH) + assert xmltree is not None assert schema_dict['out_version'] == '0.34' assert schema_dict['inp_version'] == '0.34' @@ -104,7 +114,7 @@ def test_load_outxml(test_file): assert schema_dict['inp_version'] == '0.34' #Pass file content with pathlib base_url - with open(TEST_OUTXML_PATH, 'rb') as outfile: + with open(TEST_OUTXML_PATH, encoding='utf-8') as outfile: content = outfile.read() with pytest.warns(UserWarning): xmltree, schema_dict = load_outxml(content) diff --git a/tests/parsers/test_fleur_inpxml_parser.py b/tests/parsers/test_fleur_inpxml_parser.py index 43b242c43..e53a3c2ba 100644 --- a/tests/parsers/test_fleur_inpxml_parser.py +++ b/tests/parsers/test_fleur_inpxml_parser.py @@ -4,6 +4,7 @@ import pytest from masci_tools.io.parsers.fleur.fleur_inpxml_parser import inpxml_parser import os +from pathlib import Path # Collect the input files file_path1 = '../files/fleur/aiida_fleur/inpxml' @@ -20,8 +21,18 @@ #These inputs are currently broken in the fleur tests broken_inputs = [ - 'CoHybridPBE0', 'CoUnfold', 'gw1Interface', 'GaAsWannSOC', 'TiO2eelsXML', 'gw2Interface', 'Fe_film_SS_conv', - 'SiHybrid8kpt_nosym', 'Fe_bulk_SS_conv', 'Fe_film_SSFT', 'Max-R5/NiO_ldauXML', 'Max-R5/Bi2Te3XML' + 'CoHybridPBE0', + 'CoUnfold', + 'gw1Interface', + 'GaAsWannSOC', + 'TiO2eelsXML', + 'gw2Interface', + 'Fe_film_SS_conv', + 'SiHybrid8kpt_nosym', + 'Fe_bulk_SS_conv', + 'Fe_film_SSFT', + os.fspath(Path('Max-R5') / 'NiO_ldauXML'), + os.fspath(Path('Max-R5') / 'Bi2Te3XML'), ] inp_dict_input = ['FePt_film_SSFT_LO/files/inp2.xml'] diff --git a/tests/parsers/test_schema_dict.py b/tests/parsers/test_schema_dict.py index 5aaa53fb0..4d213592f 100644 --- a/tests/parsers/test_schema_dict.py +++ b/tests/parsers/test_schema_dict.py @@ -543,6 +543,8 @@ def test_tag_info(): schema_dict = InputSchemaDict.fromVersion(MAIN_TEST_VERSION) EXPECTED_RESULT = { + 'name': + 'species', 'attribs': {'name', 'element', 'atomicNumber'}, 'optional': { 'energyParameters', 'prodBasis', 'special', 'force', 'nocoParams', 'modInitDen', 'ldaU', 'ldaHIA', @@ -570,6 +572,7 @@ def test_tag_info(): assert res == EXPECTED_RESULT EXPECTED_RESULT = { + 'name': 'ldaHIA', 'attribs': {'l', 'U', 'J', 'phi', 'theta', 'l_amf', 'init_occ', 'kkintgrCutoff', 'label'}, 'optional': {'exc', 'cFCoeff', 'addArg'}, 'optional_attribs': { @@ -593,7 +596,11 @@ def test_tag_info(): assert res == EXPECTED_RESULT + with pytest.raises(NoPathFound): + schema_dict.tag_info('NON_EXISTENT') + EXPECTED_RESULT = { + 'name': 'ldaHIA', 'attribs': { 'itmaxHubbard1', 'beta', 'minoccDistance', 'minmatDistance', 'n_occpm', 'dftspinpol', 'fullMatch', 'l_nonsphDC', 'l_correctEtot', 'l_forceHIAiteration' @@ -624,6 +631,21 @@ def test_tag_info(): with pytest.raises(NoPathFound): schema_dict.tag_info('ldaHIA', not_contains='atom', contains='species') + EXPECTED_RESULT = { + 'name': 'row-1', + 'attribs': {}, + 'optional': set(), + 'optional_attribs': {}, + 'order': [], + 'several': set(), + 'simple': set(), + 'text': set(), + 'complex': set() + } + + res = schema_dict.tag_info('ROW-1') + assert res == EXPECTED_RESULT + def clean_for_reg_dump(value_to_clean): """ diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_27_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_27_.yml index a857ba00b..0123ffdb3 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_27_.yml @@ -752,6 +752,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -767,6 +768,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -782,6 +784,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -836,6 +839,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -850,6 +854,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -861,6 +866,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -874,6 +880,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -887,6 +894,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -900,6 +908,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -916,6 +925,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -926,6 +936,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -946,6 +957,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -985,6 +997,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -995,6 +1008,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1018,6 +1032,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1031,6 +1046,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1042,6 +1058,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1055,6 +1072,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -1068,6 +1086,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1081,6 +1100,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1097,6 +1117,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -1108,6 +1129,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -1142,6 +1164,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -1161,6 +1184,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1176,6 +1200,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1188,6 +1213,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1203,6 +1229,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1216,6 +1243,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1228,6 +1256,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -1243,6 +1272,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -1262,6 +1292,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -1281,6 +1312,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -1296,6 +1328,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -1317,6 +1350,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -1332,6 +1366,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -1353,6 +1388,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -1377,6 +1413,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -1393,6 +1430,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -1412,6 +1450,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -1424,6 +1463,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1436,6 +1476,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -1455,6 +1496,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -1482,6 +1524,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -1505,6 +1548,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -1532,6 +1576,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -1553,6 +1598,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -1566,6 +1612,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -1576,6 +1623,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -1586,6 +1634,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -1597,6 +1646,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -1615,6 +1665,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -1630,6 +1681,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -1643,6 +1695,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -1673,6 +1726,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -1685,6 +1739,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -1701,6 +1756,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -1713,6 +1769,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -1728,6 +1785,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -1750,6 +1808,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -1761,6 +1820,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -1782,6 +1842,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -1796,6 +1857,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_28_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_28_.yml index 119f46bf7..08de85ace 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_28_.yml @@ -929,6 +929,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -945,6 +946,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -959,6 +961,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -1012,6 +1015,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -1027,6 +1031,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1041,6 +1046,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1053,6 +1059,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -1067,6 +1074,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1080,6 +1088,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -1093,6 +1102,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1106,6 +1116,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1122,6 +1133,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1136,6 +1148,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -1149,6 +1162,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1169,6 +1183,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -1214,6 +1229,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1224,6 +1240,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1247,6 +1264,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1260,6 +1278,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1271,6 +1290,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1284,6 +1304,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -1297,6 +1318,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1310,6 +1332,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1326,6 +1349,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1340,6 +1364,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -1352,6 +1377,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -1365,6 +1391,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -1403,6 +1430,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -1424,6 +1452,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1439,6 +1468,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1452,6 +1482,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1464,6 +1495,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1479,6 +1511,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1492,6 +1525,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1505,6 +1539,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -1521,6 +1556,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -1540,6 +1576,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -1559,6 +1596,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -1574,6 +1612,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -1595,6 +1634,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -1608,6 +1648,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -1625,6 +1666,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -1646,6 +1688,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -1673,6 +1716,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -1687,6 +1731,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -1707,6 +1752,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -1727,6 +1773,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -1741,6 +1788,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1753,6 +1801,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -1772,6 +1821,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -1800,6 +1850,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -1811,6 +1862,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -1821,6 +1873,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -1840,6 +1893,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -1855,6 +1909,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -1883,6 +1938,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -1894,6 +1950,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -1904,6 +1961,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -1925,6 +1983,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -1938,6 +1997,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -1948,6 +2008,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -1958,6 +2019,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -1969,6 +2031,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -1987,6 +2050,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -2002,6 +2066,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -2014,6 +2079,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -2031,6 +2097,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -2040,6 +2107,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2055,6 +2123,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -2064,6 +2133,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2079,6 +2149,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -2088,6 +2159,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -2110,6 +2182,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -2149,6 +2222,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -2161,6 +2235,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -2181,6 +2256,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -2198,6 +2274,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -2209,6 +2286,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -2221,6 +2299,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -2236,6 +2315,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -2252,6 +2332,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -2271,6 +2352,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -2285,6 +2367,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -2308,6 +2391,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -2321,6 +2405,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -2345,6 +2430,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2356,6 +2442,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -2370,6 +2457,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_29_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_29_.yml index 3da28487a..2ae3b8380 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_29_.yml @@ -1042,6 +1042,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -1059,6 +1060,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1073,6 +1075,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -1126,6 +1129,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -1141,6 +1145,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1155,6 +1160,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1167,6 +1173,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -1181,6 +1188,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1194,6 +1202,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -1207,6 +1216,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1220,6 +1230,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1236,6 +1247,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1250,6 +1262,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -1263,6 +1276,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1283,6 +1297,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -1328,6 +1343,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1338,6 +1354,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1361,6 +1378,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1374,6 +1392,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1385,6 +1404,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1398,6 +1418,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -1411,6 +1432,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1424,6 +1446,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1440,6 +1463,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1454,6 +1478,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -1468,6 +1493,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -1484,6 +1510,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -1524,6 +1551,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -1549,6 +1577,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -1568,6 +1597,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1583,6 +1613,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1596,6 +1627,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1608,6 +1640,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1623,6 +1656,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1633,6 +1667,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -1646,6 +1681,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1657,6 +1693,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1672,6 +1709,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1685,6 +1723,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1697,6 +1736,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1712,6 +1752,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1725,6 +1766,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1738,6 +1780,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -1754,6 +1797,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -1767,6 +1811,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -1782,6 +1827,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -1806,6 +1852,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -1836,6 +1883,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -1854,6 +1902,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -1872,6 +1921,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -1895,6 +1945,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -1923,6 +1974,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -1937,6 +1989,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -1954,6 +2007,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -1972,6 +2026,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -1992,6 +2047,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2006,6 +2062,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2018,6 +2075,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2037,6 +2095,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2065,6 +2124,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2076,6 +2136,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2086,6 +2147,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2105,6 +2167,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2120,6 +2183,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -2148,6 +2212,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2159,6 +2224,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2169,6 +2235,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2190,6 +2257,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -2203,6 +2271,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -2213,6 +2282,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -2223,6 +2293,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -2234,6 +2305,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -2252,6 +2324,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -2267,6 +2340,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -2279,6 +2353,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -2296,6 +2371,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -2305,6 +2381,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2320,6 +2397,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -2329,6 +2407,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2344,6 +2423,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -2353,6 +2433,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -2375,6 +2456,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -2414,6 +2496,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -2426,6 +2509,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -2451,6 +2535,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -2473,6 +2558,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -2484,6 +2570,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -2496,6 +2583,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -2511,6 +2599,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -2527,6 +2616,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -2546,6 +2636,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -2560,6 +2651,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -2583,6 +2675,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -2596,6 +2689,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -2607,6 +2701,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -2621,6 +2716,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -2633,6 +2729,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -2648,6 +2745,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2672,6 +2770,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -2683,6 +2782,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -2697,6 +2797,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2711,6 +2812,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_30_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_30_.yml index 923bf5f1b..0934331e0 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_30_.yml @@ -1061,6 +1061,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -1078,6 +1079,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1092,6 +1094,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -1145,6 +1148,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -1160,6 +1164,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1174,6 +1179,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1186,6 +1192,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -1200,6 +1207,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1215,6 +1223,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1230,6 +1239,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1243,6 +1253,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1259,6 +1270,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1273,6 +1285,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -1286,6 +1299,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1306,6 +1320,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -1351,6 +1366,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1361,6 +1377,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1384,6 +1401,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1397,6 +1415,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1408,6 +1427,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1423,6 +1443,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1438,6 +1459,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1451,6 +1473,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1467,6 +1490,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1481,6 +1505,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -1495,6 +1520,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -1511,6 +1537,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -1551,6 +1578,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -1576,6 +1604,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -1595,6 +1624,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1610,6 +1640,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1623,6 +1654,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1635,6 +1667,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1650,6 +1683,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1660,6 +1694,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -1673,6 +1708,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1684,6 +1720,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1699,6 +1736,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1712,6 +1750,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1763,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1739,6 +1779,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1752,6 +1793,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1765,6 +1807,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -1781,6 +1824,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -1794,6 +1838,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -1809,6 +1854,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -1833,6 +1879,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -1863,6 +1910,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -1881,6 +1929,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -1899,6 +1948,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -1922,6 +1972,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -1950,6 +2001,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -1964,6 +2016,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -1981,6 +2034,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -1999,6 +2053,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2019,6 +2074,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2033,6 +2089,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2045,6 +2102,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2064,6 +2122,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2092,6 +2151,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2103,6 +2163,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2113,6 +2174,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2132,6 +2194,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2147,6 +2210,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -2175,6 +2239,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2186,6 +2251,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2196,6 +2262,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2217,6 +2284,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -2230,6 +2298,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -2240,6 +2309,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -2250,6 +2320,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -2261,6 +2332,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -2279,6 +2351,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -2294,6 +2367,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -2306,6 +2380,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -2323,6 +2398,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -2332,6 +2408,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2347,6 +2424,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -2356,6 +2434,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2371,6 +2450,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -2380,6 +2460,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -2402,6 +2483,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -2441,6 +2523,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -2453,6 +2536,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -2478,6 +2562,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -2500,6 +2585,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -2511,6 +2597,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -2523,6 +2610,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -2538,6 +2626,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -2554,6 +2643,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -2573,6 +2663,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -2587,6 +2678,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -2610,6 +2702,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -2623,6 +2716,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -2634,6 +2728,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -2648,6 +2743,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -2660,6 +2756,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -2675,6 +2772,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2701,6 +2799,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -2716,6 +2815,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -2732,6 +2832,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2746,6 +2847,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_31_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_31_.yml index e33cdb2aa..c620ed281 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_31_.yml @@ -1061,6 +1061,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -1078,6 +1079,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1092,6 +1094,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -1145,6 +1148,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -1160,6 +1164,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1174,6 +1179,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1186,6 +1192,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -1200,6 +1207,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1215,6 +1223,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1230,6 +1239,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1243,6 +1253,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1259,6 +1270,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1273,6 +1285,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -1286,6 +1299,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1306,6 +1320,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -1351,6 +1366,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1361,6 +1377,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1384,6 +1401,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1397,6 +1415,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1408,6 +1427,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1423,6 +1443,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1438,6 +1459,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1451,6 +1473,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1467,6 +1490,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -1481,6 +1505,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -1495,6 +1520,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -1511,6 +1537,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -1551,6 +1578,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -1578,6 +1606,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -1597,6 +1626,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1612,6 +1642,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1625,6 +1656,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1637,6 +1669,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1652,6 +1685,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1662,6 +1696,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -1675,6 +1710,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1686,6 +1722,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -1701,6 +1738,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -1714,6 +1752,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -1726,6 +1765,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -1741,6 +1781,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -1751,6 +1792,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -1764,6 +1806,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -1777,6 +1820,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -1793,6 +1837,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -1806,6 +1851,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -1821,6 +1867,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -1845,6 +1892,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -1875,6 +1923,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -1893,6 +1942,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -1911,6 +1961,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -1934,6 +1985,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -1962,6 +2014,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -1976,6 +2029,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -1993,6 +2047,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -2011,6 +2066,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2031,6 +2087,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2045,6 +2102,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2057,6 +2115,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2076,6 +2135,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2104,6 +2164,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2115,6 +2176,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2125,6 +2187,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2144,6 +2207,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2159,6 +2223,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -2187,6 +2252,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2198,6 +2264,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2208,6 +2275,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2229,6 +2297,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -2242,6 +2311,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -2252,6 +2322,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -2262,6 +2333,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -2273,6 +2345,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -2291,6 +2364,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -2306,6 +2380,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -2318,6 +2393,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -2335,6 +2411,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -2344,6 +2421,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2359,6 +2437,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -2368,6 +2447,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -2383,6 +2463,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -2392,6 +2473,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -2414,6 +2496,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -2453,6 +2536,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -2465,6 +2549,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -2490,6 +2575,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -2512,6 +2598,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -2523,6 +2610,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -2535,6 +2623,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -2550,6 +2639,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -2566,6 +2656,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -2585,6 +2676,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -2599,6 +2691,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -2622,6 +2715,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -2635,6 +2729,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -2646,6 +2741,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -2660,6 +2756,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -2672,6 +2769,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -2687,6 +2785,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2713,6 +2812,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -2728,6 +2828,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -2744,6 +2845,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2758,6 +2860,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_32_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_32_.yml index 26e730dc6..c01ec246a 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_32_.yml @@ -1366,6 +1366,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -1383,6 +1384,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1400,6 +1402,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -1466,6 +1469,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -1483,6 +1487,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1496,6 +1501,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -1510,6 +1516,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1524,6 +1531,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -1540,6 +1548,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1554,6 +1563,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1573,6 +1583,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -1582,6 +1593,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -1612,6 +1624,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -1636,6 +1649,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -1648,6 +1662,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -1664,6 +1679,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1679,6 +1695,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1692,6 +1709,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1708,6 +1726,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -1726,6 +1745,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -1743,6 +1763,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1755,6 +1776,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -1777,6 +1799,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1799,6 +1822,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -1851,6 +1875,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1861,6 +1886,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1884,6 +1910,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1897,6 +1924,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1908,6 +1936,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -1922,6 +1951,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1941,6 +1971,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -1950,6 +1981,7 @@ tag_info: /fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -1980,6 +2012,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -2004,6 +2037,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -2016,6 +2050,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -2032,6 +2067,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -2047,6 +2083,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2060,6 +2097,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2076,6 +2114,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -2092,6 +2131,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -2106,6 +2146,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -2122,6 +2163,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -2134,6 +2176,7 @@ tag_info: /fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -2160,6 +2203,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -2202,6 +2246,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -2220,6 +2265,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -2230,6 +2276,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -2249,6 +2296,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -2273,6 +2321,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -2284,6 +2333,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -2299,6 +2349,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -2309,6 +2360,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -2324,6 +2376,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -2337,6 +2390,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -2353,6 +2407,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -2366,6 +2421,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -2382,6 +2438,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -2407,6 +2464,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -2437,6 +2495,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -2457,6 +2516,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -2488,6 +2548,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -2505,6 +2566,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -2520,6 +2582,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -2533,6 +2596,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -2551,6 +2615,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -2572,6 +2637,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -2592,6 +2658,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -2623,6 +2690,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -2658,6 +2726,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -2672,6 +2741,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -2689,6 +2759,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -2707,6 +2778,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2727,6 +2799,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2741,6 +2814,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2751,6 +2825,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -2762,6 +2837,7 @@ tag_info: /fleurInput/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -2782,6 +2858,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2795,6 +2872,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2823,6 +2901,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2834,6 +2913,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2844,6 +2924,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2863,6 +2944,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2877,6 +2959,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -2905,6 +2988,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2916,6 +3000,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2926,6 +3011,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2947,6 +3033,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -2957,6 +3044,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -2972,6 +3060,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -2984,6 +3073,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3001,6 +3091,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -3010,6 +3101,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3025,6 +3117,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3034,6 +3127,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3049,6 +3143,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3058,6 +3153,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3081,6 +3177,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -3117,6 +3214,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -3136,6 +3234,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3148,6 +3247,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3173,6 +3273,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -3194,6 +3295,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -3206,6 +3308,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -3233,6 +3336,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -3256,6 +3360,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3272,6 +3377,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -3291,6 +3397,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -3319,6 +3426,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -3342,6 +3450,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -3355,6 +3464,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -3366,6 +3476,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -3380,6 +3491,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -3392,6 +3504,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -3407,6 +3520,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -3433,6 +3547,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -3448,6 +3563,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -3464,6 +3580,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -3478,6 +3595,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_33_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_33_.yml index 0416cb13c..beded1911 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_33_.yml @@ -1379,6 +1379,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -1396,6 +1397,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1413,6 +1415,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -1483,6 +1486,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -1501,6 +1505,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1514,6 +1519,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -1528,6 +1534,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1543,6 +1550,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -1560,6 +1568,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -1575,6 +1584,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1594,6 +1604,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -1603,6 +1614,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -1633,6 +1645,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -1661,6 +1674,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -1673,6 +1687,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -1685,6 +1700,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -1701,6 +1717,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1716,6 +1733,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1730,6 +1748,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -1746,6 +1765,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1764,6 +1784,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -1786,6 +1807,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -1804,6 +1826,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1816,6 +1839,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -1838,6 +1862,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1856,6 +1881,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -1908,6 +1934,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1918,6 +1945,7 @@ tag_info: /fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1941,6 +1969,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1954,6 +1983,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1965,6 +1995,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -1980,6 +2011,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1999,6 +2031,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -2008,6 +2041,7 @@ tag_info: /fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -2038,6 +2072,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -2066,6 +2101,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -2078,6 +2114,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -2090,6 +2127,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -2106,6 +2144,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -2121,6 +2160,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2135,6 +2175,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -2151,6 +2192,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2169,6 +2211,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -2188,6 +2231,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -2202,6 +2246,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -2218,6 +2263,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -2230,6 +2276,7 @@ tag_info: /fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -2255,6 +2302,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -2292,6 +2340,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -2309,6 +2358,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -2327,6 +2377,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -2352,6 +2403,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -2383,6 +2435,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -2404,6 +2457,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -2436,6 +2490,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -2453,6 +2508,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -2468,6 +2524,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -2481,6 +2538,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -2499,6 +2557,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -2520,6 +2579,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -2541,6 +2601,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -2574,6 +2635,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -2593,6 +2655,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -2613,6 +2676,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -2627,6 +2691,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -2644,6 +2709,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -2662,6 +2728,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2682,6 +2749,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2697,6 +2765,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2708,6 +2777,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2734,6 +2804,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -2749,6 +2820,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -2765,6 +2837,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2779,6 +2852,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -2792,6 +2866,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2807,6 +2882,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2835,6 +2911,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2846,6 +2923,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2856,6 +2934,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2875,6 +2954,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2891,6 +2971,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -2909,6 +2990,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -2919,6 +3001,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -2936,6 +3019,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -2956,6 +3040,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -2970,6 +3055,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -2998,6 +3084,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3009,6 +3096,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3019,6 +3107,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3040,6 +3129,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3051,6 +3141,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3062,6 +3153,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3080,6 +3172,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3095,6 +3188,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3107,6 +3201,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3124,6 +3219,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -3133,6 +3229,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3148,6 +3245,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3157,6 +3255,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3172,6 +3271,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3181,6 +3281,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3204,6 +3305,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -3244,6 +3346,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -3265,6 +3368,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3277,6 +3381,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3302,6 +3407,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -3322,6 +3428,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -3334,6 +3441,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -3346,6 +3454,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -3373,6 +3482,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -3396,6 +3506,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3412,6 +3523,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -3431,6 +3543,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -3459,6 +3572,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -3482,6 +3596,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -3495,6 +3610,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -3506,6 +3622,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -3520,6 +3637,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -3532,6 +3650,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_34_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_34_.yml index 2ae5f32e5..92170ce05 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_34_.yml @@ -1406,6 +1406,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -1423,6 +1424,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1440,6 +1442,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -1510,6 +1513,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -1528,6 +1532,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1541,6 +1546,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -1555,6 +1561,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1570,6 +1577,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -1587,6 +1595,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -1602,6 +1611,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1621,6 +1631,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -1630,6 +1641,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -1660,6 +1672,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -1688,6 +1701,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -1700,6 +1714,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -1712,6 +1727,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -1728,6 +1744,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1743,6 +1760,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1757,6 +1775,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -1773,6 +1792,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1791,6 +1811,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -1813,6 +1834,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -1831,6 +1853,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1843,6 +1866,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -1865,6 +1889,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1883,6 +1908,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -1935,6 +1961,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1946,6 +1973,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1970,6 +1998,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -1983,6 +2012,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1994,6 +2024,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -2009,6 +2040,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -2028,6 +2060,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -2037,6 +2070,7 @@ tag_info: /fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -2067,6 +2101,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -2095,6 +2130,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -2107,6 +2143,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -2119,6 +2156,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -2135,6 +2173,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -2150,6 +2189,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2164,6 +2204,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -2180,6 +2221,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2198,6 +2240,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -2217,6 +2260,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -2231,6 +2275,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -2247,6 +2292,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -2259,6 +2305,7 @@ tag_info: /fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -2284,6 +2331,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -2321,6 +2369,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -2338,6 +2387,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -2357,6 +2407,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -2383,6 +2434,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -2414,6 +2466,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -2435,6 +2488,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -2467,6 +2521,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -2484,6 +2539,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -2499,6 +2555,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -2512,6 +2569,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -2531,6 +2589,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -2553,6 +2612,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -2574,6 +2634,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -2607,6 +2668,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -2626,6 +2688,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -2646,6 +2709,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -2661,6 +2725,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -2679,6 +2744,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -2697,6 +2763,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2717,6 +2784,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2732,6 +2800,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2743,6 +2812,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2769,6 +2839,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -2784,6 +2855,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -2800,6 +2872,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2814,6 +2887,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -2827,6 +2901,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2842,6 +2917,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -2870,6 +2946,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -2881,6 +2958,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -2891,6 +2969,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2910,6 +2989,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -2926,6 +3006,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -2944,6 +3025,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -2954,6 +3036,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -2972,6 +3055,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -2993,6 +3077,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -3007,6 +3092,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3035,6 +3121,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3046,6 +3133,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3056,6 +3144,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3077,6 +3166,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3088,6 +3178,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3099,6 +3190,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3117,6 +3209,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3132,6 +3225,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3144,6 +3238,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3162,6 +3257,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -3172,6 +3268,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3187,6 +3284,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3196,6 +3294,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3211,6 +3310,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3220,6 +3320,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3243,6 +3344,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -3284,6 +3386,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -3306,6 +3409,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3318,6 +3422,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3343,6 +3448,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -3363,6 +3469,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -3375,6 +3482,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -3387,6 +3495,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -3414,6 +3523,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -3437,6 +3547,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3453,6 +3564,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -3472,6 +3584,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -3500,6 +3613,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -3523,6 +3637,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -3536,6 +3651,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -3547,6 +3663,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -3561,6 +3678,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -3573,6 +3691,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: diff --git a/tests/parsers/test_schema_dict/test_inpschema_dict_0_35_.yml b/tests/parsers/test_schema_dict/test_inpschema_dict_0_35_.yml index ce183433d..e9677bb8f 100644 --- a/tests/parsers/test_schema_dict/test_inpschema_dict_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_inpschema_dict_0_35_.yml @@ -1418,6 +1418,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -1435,6 +1436,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -1452,6 +1454,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -1522,6 +1525,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -1540,6 +1544,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1553,6 +1558,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -1567,6 +1573,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -1582,6 +1589,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -1599,6 +1607,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -1615,6 +1624,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -1635,6 +1645,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -1644,6 +1655,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -1674,6 +1686,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -1702,6 +1715,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -1714,6 +1728,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -1726,6 +1741,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -1742,6 +1758,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -1757,6 +1774,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -1771,6 +1789,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -1787,6 +1806,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -1805,6 +1825,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -1827,6 +1848,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -1845,6 +1867,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -1857,6 +1880,7 @@ tag_info: /fleurInput/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -1879,6 +1903,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -1897,6 +1922,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -1953,6 +1979,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -1964,6 +1991,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -1988,6 +2016,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -2001,6 +2030,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2012,6 +2042,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -2028,6 +2059,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -2048,6 +2080,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -2057,6 +2090,7 @@ tag_info: /fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -2087,6 +2121,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -2115,6 +2150,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -2127,6 +2163,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -2139,6 +2176,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -2151,6 +2189,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -2166,6 +2205,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -2181,6 +2221,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2195,6 +2236,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -2211,6 +2253,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2229,6 +2272,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -2248,6 +2292,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -2262,6 +2307,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -2278,6 +2324,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -2290,6 +2337,7 @@ tag_info: /fleurInput/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -2315,6 +2363,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -2352,6 +2401,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -2369,6 +2419,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -2390,6 +2441,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -2418,6 +2470,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -2449,6 +2502,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -2469,6 +2523,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -2500,6 +2555,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -2517,6 +2573,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -2532,6 +2589,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -2545,6 +2603,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2623,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -2587,6 +2647,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -2609,6 +2670,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -2642,6 +2704,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -2661,6 +2724,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -2681,6 +2745,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -2696,6 +2761,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -2714,6 +2780,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -2732,6 +2799,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -2752,6 +2820,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -2767,6 +2836,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -2778,6 +2848,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -2804,6 +2875,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -2819,6 +2891,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -2835,6 +2908,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -2849,6 +2923,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -2862,6 +2937,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -2877,6 +2953,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -2887,6 +2964,7 @@ tag_info: /fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -2911,6 +2989,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -2929,6 +3008,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -2939,6 +3019,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -2957,6 +3038,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -2978,6 +3060,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -2993,6 +3076,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -3008,6 +3092,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3026,6 +3111,7 @@ tag_info: /fleurInput/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -3044,6 +3130,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3055,6 +3142,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3066,6 +3154,7 @@ tag_info: /fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3084,6 +3173,7 @@ tag_info: /fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3099,6 +3189,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3111,6 +3202,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3129,6 +3221,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -3139,6 +3232,7 @@ tag_info: /fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3154,6 +3248,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3163,6 +3258,7 @@ tag_info: /fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3178,6 +3274,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3187,6 +3284,7 @@ tag_info: /fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3211,6 +3309,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -3251,6 +3350,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -3273,6 +3373,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3285,6 +3386,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3310,6 +3412,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -3330,6 +3433,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -3342,6 +3446,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -3354,6 +3459,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -3381,6 +3487,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -3404,6 +3511,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3422,6 +3530,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -3434,6 +3543,7 @@ tag_info: /fleurInput/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -3462,6 +3572,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -3490,6 +3601,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -3513,6 +3625,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -3526,6 +3639,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -3537,6 +3651,7 @@ tag_info: /fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -3551,6 +3666,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -3563,6 +3679,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_27_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_27_.yml index fcde891bf..50a791f75 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_27_.yml @@ -1199,6 +1199,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1211,6 +1212,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1228,6 +1230,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1240,6 +1243,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1259,6 +1263,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1285,6 +1290,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1311,6 +1317,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1327,6 +1334,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1337,6 +1345,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1352,6 +1361,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1363,6 +1373,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1386,6 +1397,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1409,6 +1421,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1423,6 +1436,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1434,6 +1448,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1454,6 +1469,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1469,6 +1485,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1483,6 +1500,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1495,6 +1513,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1511,6 +1530,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1530,6 +1550,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1561,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1565,6 +1587,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1579,6 +1602,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1593,6 +1617,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1604,6 +1629,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1622,6 +1648,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1636,6 +1663,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1671,6 +1699,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1689,6 +1718,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1707,6 +1737,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1725,6 +1756,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1742,6 +1774,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1754,6 +1787,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1774,6 +1808,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1784,6 +1819,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1802,6 +1838,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1812,6 +1849,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1830,6 +1868,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -1841,6 +1880,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -1855,6 +1895,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -1871,6 +1912,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1882,6 +1924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -1894,6 +1937,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -1914,6 +1958,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -1929,6 +1974,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -1984,6 +2030,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -1996,6 +2043,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2007,6 +2055,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2022,6 +2071,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2034,6 +2084,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2046,6 +2097,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2058,6 +2110,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2070,6 +2123,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2082,6 +2136,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2094,6 +2149,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2106,6 +2162,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2118,6 +2175,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2134,6 +2192,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2146,6 +2205,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2158,6 +2218,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2169,6 +2230,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2191,6 +2253,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2203,6 +2266,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2226,6 +2290,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2249,6 +2314,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2263,6 +2329,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2274,6 +2341,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2294,6 +2362,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2309,6 +2378,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2323,6 +2393,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2570,6 +2641,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2591,6 +2663,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2608,6 +2681,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2623,6 +2697,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2638,6 +2713,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2692,6 +2768,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2706,6 +2783,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2717,6 +2795,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2730,6 +2809,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2743,6 +2823,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2756,6 +2837,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2772,6 +2854,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2782,6 +2865,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -2802,6 +2886,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -2841,6 +2926,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2851,6 +2937,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -2874,6 +2961,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -2887,6 +2975,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2898,6 +2987,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2911,6 +3001,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +3015,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2937,6 +3029,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2953,6 +3046,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2964,6 +3058,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -2998,6 +3093,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3017,6 +3113,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3032,6 +3129,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3044,6 +3142,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3059,6 +3158,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3072,6 +3172,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3084,6 +3185,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -3099,6 +3201,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3118,6 +3221,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3137,6 +3241,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3152,6 +3257,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3173,6 +3279,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3188,6 +3295,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3209,6 +3317,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -3233,6 +3342,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3249,6 +3359,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3268,6 +3379,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -3280,6 +3392,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3292,6 +3405,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3311,6 +3425,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3338,6 +3453,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3361,6 +3477,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3388,6 +3505,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3409,6 +3527,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3422,6 +3541,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3432,6 +3552,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3442,6 +3563,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3453,6 +3575,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3471,6 +3594,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3486,6 +3610,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3499,6 +3624,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -3529,6 +3655,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3541,6 +3668,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3557,6 +3685,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -3569,6 +3698,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -3584,6 +3714,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3606,6 +3737,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -3617,6 +3749,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -3638,6 +3771,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -3652,6 +3786,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3798,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -3687,6 +3823,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -3697,6 +3834,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -3709,6 +3847,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -3720,6 +3859,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -3731,6 +3871,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -3750,6 +3891,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -3769,6 +3911,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -3778,6 +3921,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -3797,6 +3941,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -3807,6 +3952,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3963,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3974,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -3856,6 +4004,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -3868,6 +4017,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4028,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -3888,6 +4039,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -3923,6 +4075,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -3963,6 +4116,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_28_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_28_.yml index 5c51b07ab..29ef1175e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_28_.yml @@ -1363,6 +1363,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1375,6 +1376,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1392,6 +1394,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1404,6 +1407,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1423,6 +1427,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1449,6 +1454,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1475,6 +1481,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1491,6 +1498,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1501,6 +1509,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1516,6 +1525,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1527,6 +1537,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1550,6 +1561,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1573,6 +1585,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1587,6 +1600,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1598,6 +1612,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1618,6 +1633,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1633,6 +1649,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1647,6 +1664,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1659,6 +1677,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1675,6 +1694,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1694,6 +1714,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1704,6 +1725,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1729,6 +1751,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1743,6 +1766,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1757,6 +1781,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1768,6 +1793,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1786,6 +1812,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1800,6 +1827,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1835,6 +1863,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1853,6 +1882,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1871,6 +1901,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1889,6 +1920,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1906,6 +1938,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1918,6 +1951,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1938,6 +1972,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1948,6 +1983,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1966,6 +2002,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1976,6 +2013,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1994,6 +2032,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2005,6 +2044,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2019,6 +2059,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2035,6 +2076,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2046,6 +2088,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2058,6 +2101,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2078,6 +2122,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2093,6 +2138,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2148,6 +2194,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2160,6 +2207,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2171,6 +2219,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2186,6 +2235,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2198,6 +2248,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2210,6 +2261,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2222,6 +2274,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2234,6 +2287,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2246,6 +2300,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2258,6 +2313,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2270,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2282,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2298,6 +2356,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2310,6 +2369,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2322,6 +2382,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2333,6 +2394,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2355,6 +2417,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2367,6 +2430,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2390,6 +2454,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2413,6 +2478,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2427,6 +2493,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2438,6 +2505,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2458,6 +2526,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2473,6 +2542,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2487,6 +2557,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2756,6 +2827,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2777,6 +2849,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2795,6 +2868,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2811,6 +2885,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2825,6 +2900,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2878,6 +2954,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -2893,6 +2970,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2907,6 +2985,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2919,6 +2998,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -2933,6 +3013,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2946,6 +3027,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2959,6 +3041,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2972,6 +3055,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2988,6 +3072,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3002,6 +3087,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3015,6 +3101,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3035,6 +3122,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3080,6 +3168,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3090,6 +3179,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3113,6 +3203,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3126,6 +3217,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3137,6 +3229,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3150,6 +3243,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3163,6 +3257,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3176,6 +3271,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3192,6 +3288,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3206,6 +3303,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3218,6 +3316,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -3231,6 +3330,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3269,6 +3369,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3290,6 +3391,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3305,6 +3407,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3318,6 +3421,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3434,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3345,6 +3450,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3358,6 +3464,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3371,6 +3478,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3387,6 +3495,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3406,6 +3515,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3425,6 +3535,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3440,6 +3551,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3461,6 +3573,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3474,6 +3587,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3491,6 +3605,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3512,6 +3627,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3539,6 +3655,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3553,6 +3670,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3573,6 +3691,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3593,6 +3712,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3607,6 +3727,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3619,6 +3740,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3638,6 +3760,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3666,6 +3789,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3677,6 +3801,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3687,6 +3812,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3706,6 +3832,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3721,6 +3848,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3749,6 +3877,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3760,6 +3889,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3770,6 +3900,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3791,6 +3922,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3804,6 +3936,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3814,6 +3947,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3824,6 +3958,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3835,6 +3970,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3853,6 +3989,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3868,6 +4005,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3880,6 +4018,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4036,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -3906,6 +4046,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3921,6 +4062,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4072,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3945,6 +4088,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3954,6 +4098,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3976,6 +4121,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4015,6 +4161,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4027,6 +4174,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4047,6 +4195,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -4064,6 +4213,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4075,6 +4225,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4087,6 +4238,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4102,6 +4254,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4118,6 +4271,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4137,6 +4291,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4151,6 +4306,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4174,6 +4330,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4187,6 +4344,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -4211,6 +4369,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4222,6 +4381,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -4236,6 +4396,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4247,6 +4408,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4271,6 +4433,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4281,6 +4444,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4293,6 +4457,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4304,6 +4469,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4315,6 +4481,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4334,6 +4501,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4353,6 +4521,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4362,6 +4531,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4381,6 +4551,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4391,6 +4562,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4401,6 +4573,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4411,6 +4584,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4440,6 +4614,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4452,6 +4627,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4638,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4472,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4507,6 +4685,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4547,6 +4726,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_29_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_29_.yml index 0015d18a3..97ed85dca 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_29_.yml @@ -1438,6 +1438,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1450,6 +1451,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1467,6 +1469,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1479,6 +1482,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1498,6 +1502,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1524,6 +1529,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1550,6 +1556,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1566,6 +1573,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1576,6 +1584,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1591,6 +1600,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1602,6 +1612,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1625,6 +1636,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1648,6 +1660,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1662,6 +1675,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1673,6 +1687,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1693,6 +1708,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1708,6 +1724,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1722,6 +1739,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1734,6 +1752,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1750,6 +1769,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1769,6 +1789,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1800,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1804,6 +1826,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1818,6 +1841,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1832,6 +1856,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1843,6 +1868,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1861,6 +1887,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1875,6 +1902,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1910,6 +1938,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1928,6 +1957,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1946,6 +1976,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1964,6 +1995,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1981,6 +2013,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1993,6 +2026,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2013,6 +2047,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2023,6 +2058,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2041,6 +2077,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2051,6 +2088,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2069,6 +2107,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2080,6 +2119,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2094,6 +2134,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2110,6 +2151,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2121,6 +2163,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2133,6 +2176,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2153,6 +2197,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2168,6 +2213,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2223,6 +2269,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2235,6 +2282,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2246,6 +2294,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2261,6 +2310,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2273,6 +2323,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2285,6 +2336,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2297,6 +2349,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2309,6 +2362,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2321,6 +2375,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2333,6 +2388,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2345,6 +2401,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2357,6 +2414,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2373,6 +2431,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2385,6 +2444,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2397,6 +2457,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2408,6 +2469,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2430,6 +2492,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2442,6 +2505,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2465,6 +2529,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2488,6 +2553,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2502,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2513,6 +2580,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2533,6 +2601,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2548,6 +2617,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2562,6 +2632,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2862,6 +2933,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2883,6 +2955,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2902,6 +2975,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2919,6 +2993,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2933,6 +3008,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2986,6 +3062,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3001,6 +3078,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3015,6 +3093,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3027,6 +3106,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3041,6 +3121,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3054,6 +3135,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3067,6 +3149,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3080,6 +3163,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3096,6 +3180,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3110,6 +3195,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3123,6 +3209,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3143,6 +3230,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3188,6 +3276,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3198,6 +3287,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3221,6 +3311,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3234,6 +3325,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3245,6 +3337,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3258,6 +3351,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3365,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3284,6 +3379,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3300,6 +3396,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3314,6 +3411,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3328,6 +3426,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3344,6 +3443,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3384,6 +3484,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3409,6 +3510,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3428,6 +3530,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3443,6 +3546,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3456,6 +3560,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3468,6 +3573,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3483,6 +3589,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3493,6 +3600,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3614,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3626,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3532,6 +3642,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3545,6 +3656,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3557,6 +3669,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3572,6 +3685,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3585,6 +3699,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3598,6 +3713,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3614,6 +3730,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3627,6 +3744,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3760,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3666,6 +3785,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3696,6 +3816,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3714,6 +3835,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3732,6 +3854,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3755,6 +3878,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3783,6 +3907,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3797,6 +3922,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3814,6 +3940,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3832,6 +3959,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3852,6 +3980,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3866,6 +3995,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4008,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4028,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3925,6 +4057,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3936,6 +4069,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3946,6 +4080,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3965,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3980,6 +4116,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4008,6 +4145,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4019,6 +4157,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4029,6 +4168,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4050,6 +4190,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4063,6 +4204,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4073,6 +4215,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4083,6 +4226,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4094,6 +4238,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4112,6 +4257,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4127,6 +4273,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4139,6 +4286,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4156,6 +4304,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4165,6 +4314,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4180,6 +4330,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4189,6 +4340,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4204,6 +4356,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4213,6 +4366,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4235,6 +4389,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4274,6 +4429,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4286,6 +4442,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4311,6 +4468,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4333,6 +4491,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4344,6 +4503,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4356,6 +4516,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4371,6 +4532,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4387,6 +4549,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4406,6 +4569,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4420,6 +4584,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4443,6 +4608,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4456,6 +4622,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4467,6 +4634,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4481,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4493,6 +4662,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4508,6 +4678,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4532,6 +4703,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -4543,6 +4715,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -4557,6 +4730,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4571,6 +4745,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4582,6 +4757,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4606,6 +4782,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4616,6 +4793,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4628,6 +4806,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4639,6 +4818,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4650,6 +4830,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4669,6 +4850,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4688,6 +4870,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4697,6 +4880,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4716,6 +4900,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4726,6 +4911,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4736,6 +4922,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4746,6 +4933,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4775,6 +4963,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4787,6 +4976,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4987,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4807,6 +4998,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4842,6 +5034,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4882,6 +5075,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_30_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_30_.yml index 3bd156e4a..99423de31 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_30_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3439,6 +3540,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3458,6 +3560,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3473,6 +3576,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3486,6 +3590,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3498,6 +3603,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3513,6 +3619,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3523,6 +3630,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3536,6 +3644,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3547,6 +3656,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3562,6 +3672,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3686,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3699,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3602,6 +3715,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3615,6 +3729,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3628,6 +3743,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3644,6 +3760,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3657,6 +3774,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3672,6 +3790,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3696,6 +3815,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3726,6 +3846,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3744,6 +3865,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3762,6 +3884,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3785,6 +3908,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3813,6 +3937,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3952,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3844,6 +3970,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3862,6 +3989,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3882,6 +4010,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3896,6 +4025,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3908,6 +4038,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3927,6 +4058,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3955,6 +4087,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3966,6 +4099,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3976,6 +4110,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3995,6 +4130,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4010,6 +4146,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4038,6 +4175,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4049,6 +4187,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4059,6 +4198,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4080,6 +4220,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4093,6 +4234,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4103,6 +4245,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4113,6 +4256,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4124,6 +4268,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4142,6 +4287,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4157,6 +4303,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4169,6 +4316,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4186,6 +4334,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4195,6 +4344,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4210,6 +4360,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4219,6 +4370,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4234,6 +4386,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4243,6 +4396,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4265,6 +4419,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4304,6 +4459,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4316,6 +4472,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4341,6 +4498,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4363,6 +4521,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4374,6 +4533,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4401,6 +4562,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4417,6 +4579,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4436,6 +4599,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4450,6 +4614,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4473,6 +4638,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4486,6 +4652,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4497,6 +4664,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4511,6 +4679,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4538,6 +4708,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4564,6 +4735,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4579,6 +4751,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4595,6 +4768,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4609,6 +4783,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4620,6 +4795,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4644,6 +4820,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4654,6 +4831,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4677,6 +4856,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4688,6 +4868,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4707,6 +4888,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4726,6 +4908,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4918,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4754,6 +4938,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4764,6 +4949,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4774,6 +4960,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4784,6 +4971,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4813,6 +5001,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4825,6 +5014,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4835,6 +5025,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4845,6 +5036,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4880,6 +5072,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4920,6 +5113,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_31_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_31_.yml index 5aa3f1392..eddb0c316 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_31_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3441,6 +3542,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3460,6 +3562,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3475,6 +3578,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3488,6 +3592,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3500,6 +3605,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3515,6 +3621,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3525,6 +3632,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3538,6 +3646,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3549,6 +3658,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3564,6 +3674,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3577,6 +3688,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3589,6 +3701,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3604,6 +3717,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3614,6 +3728,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3627,6 +3742,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3640,6 +3756,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3656,6 +3773,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3669,6 +3787,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3684,6 +3803,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3708,6 +3828,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3738,6 +3859,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3756,6 +3878,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3774,6 +3897,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3797,6 +3921,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3825,6 +3950,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3839,6 +3965,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3856,6 +3983,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3874,6 +4002,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3894,6 +4023,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3908,6 +4038,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3920,6 +4051,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3939,6 +4071,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3967,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3978,6 +4112,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3988,6 +4123,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4007,6 +4143,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4022,6 +4159,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4050,6 +4188,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4061,6 +4200,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4071,6 +4211,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4092,6 +4233,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4105,6 +4247,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4115,6 +4258,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4125,6 +4269,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4136,6 +4281,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4154,6 +4300,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4169,6 +4316,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4181,6 +4329,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4198,6 +4347,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4207,6 +4357,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4222,6 +4373,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4231,6 +4383,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4246,6 +4399,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4255,6 +4409,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4277,6 +4432,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4316,6 +4472,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4328,6 +4485,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4353,6 +4511,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4375,6 +4534,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4398,6 +4559,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4413,6 +4575,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4429,6 +4592,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4448,6 +4612,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4627,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4485,6 +4651,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4498,6 +4665,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4509,6 +4677,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4535,6 +4705,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4550,6 +4721,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4576,6 +4748,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4591,6 +4764,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4607,6 +4781,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4621,6 +4796,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4632,6 +4808,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4656,6 +4833,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4678,6 +4857,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4689,6 +4869,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4700,6 +4881,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4719,6 +4901,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4738,6 +4921,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4747,6 +4931,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4766,6 +4951,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4776,6 +4962,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4786,6 +4973,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4796,6 +4984,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4825,6 +5014,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4837,6 +5027,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4847,6 +5038,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4857,6 +5049,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4892,6 +5085,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4932,6 +5126,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_32_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_32_.yml index 7fd46a93a..d86aa403b 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_32_.yml @@ -1660,6 +1660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1672,6 +1673,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1689,6 +1691,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1701,6 +1704,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1720,6 +1724,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1746,6 +1751,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1772,6 +1778,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1788,6 +1795,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1798,6 +1806,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1813,6 +1822,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1824,6 +1834,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1847,6 +1858,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1870,6 +1882,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1884,6 +1897,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1895,6 +1909,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1915,6 +1930,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1930,6 +1946,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1944,6 +1961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1956,6 +1974,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1972,6 +1991,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1991,6 +2011,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2001,6 +2022,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2026,6 +2048,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2040,6 +2063,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2054,6 +2078,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2065,6 +2090,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2083,6 +2109,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2097,6 +2124,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2132,6 +2160,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2150,6 +2179,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2168,6 +2198,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2186,6 +2217,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2203,6 +2235,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2215,6 +2248,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2235,6 +2269,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2245,6 +2280,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2263,6 +2299,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2273,6 +2310,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2291,6 +2329,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2302,6 +2341,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2316,6 +2356,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2332,6 +2373,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2343,6 +2385,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2355,6 +2398,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2375,6 +2419,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2390,6 +2435,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2445,6 +2491,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2457,6 +2504,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2468,6 +2516,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2483,6 +2532,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2495,6 +2545,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2507,6 +2558,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2519,6 +2571,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2531,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2543,6 +2597,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2555,6 +2610,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2567,6 +2623,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2579,6 +2636,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2595,6 +2653,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2607,6 +2666,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2619,6 +2679,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2630,6 +2691,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2652,6 +2714,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2664,6 +2727,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2687,6 +2751,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2710,6 +2775,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2724,6 +2790,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2735,6 +2802,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2755,6 +2823,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2770,6 +2839,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2784,6 +2854,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3193,6 +3264,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3214,6 +3286,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3233,6 +3306,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3250,6 +3324,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3267,6 +3342,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3333,6 +3409,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -3350,6 +3427,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3363,6 +3441,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3377,6 +3456,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3391,6 +3471,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -3407,6 +3488,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3503,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3440,6 +3523,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3449,6 +3533,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3479,6 +3564,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3503,6 +3589,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3515,6 +3602,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3531,6 +3619,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3546,6 +3635,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3559,6 +3649,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3666,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3593,6 +3685,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -3610,6 +3703,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3622,6 +3716,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3644,6 +3739,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3666,6 +3762,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3718,6 +3815,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3728,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3751,6 +3850,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3764,6 +3864,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3775,6 +3876,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3789,6 +3891,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3808,6 +3911,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3921,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3847,6 +3952,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3871,6 +3977,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3883,6 +3990,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3899,6 +4007,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3914,6 +4023,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3927,6 +4037,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3943,6 +4054,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3959,6 +4071,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3973,6 +4086,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3989,6 +4103,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4001,6 +4116,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4027,6 +4143,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -4069,6 +4186,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4087,6 +4205,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4097,6 +4216,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4116,6 +4236,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -4140,6 +4261,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4151,6 +4273,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -4166,6 +4289,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -4176,6 +4300,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -4191,6 +4316,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -4204,6 +4330,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4220,6 +4347,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4233,6 +4361,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4249,6 +4378,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4274,6 +4404,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4304,6 +4435,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4324,6 +4456,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4355,6 +4488,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4372,6 +4506,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4387,6 +4522,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4400,6 +4536,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4418,6 +4555,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4439,6 +4577,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4459,6 +4598,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4490,6 +4630,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4525,6 +4666,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4539,6 +4681,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4556,6 +4699,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4574,6 +4718,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4594,6 +4739,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4754,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4618,6 +4765,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4629,6 +4777,7 @@ tag_info: /fleurOutput/inputData/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4649,6 +4798,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4662,6 +4812,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4690,6 +4841,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4701,6 +4853,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4711,6 +4864,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4730,6 +4884,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4744,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4772,6 +4928,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4783,6 +4940,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4793,6 +4951,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4973,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4824,6 +4984,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4839,6 +5000,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4851,6 +5013,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4868,6 +5031,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4877,6 +5041,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4892,6 +5057,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4901,6 +5067,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4916,6 +5083,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4925,6 +5093,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4948,6 +5117,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -4984,6 +5154,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5003,6 +5174,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5015,6 +5187,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5040,6 +5213,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5061,6 +5235,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5073,6 +5248,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5100,6 +5276,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5123,6 +5300,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5139,6 +5317,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5337,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5186,6 +5366,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5209,6 +5390,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5222,6 +5404,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5233,6 +5416,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5247,6 +5431,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5259,6 +5444,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5274,6 +5460,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5300,6 +5487,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5315,6 +5503,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5331,6 +5520,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5345,6 +5535,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5356,6 +5547,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5380,6 +5572,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5390,6 +5583,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5402,6 +5596,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5413,6 +5608,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5424,6 +5620,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5443,6 +5640,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5462,6 +5660,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5670,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5490,6 +5690,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5500,6 +5701,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5712,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5520,6 +5723,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5549,6 +5753,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5561,6 +5766,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5571,6 +5777,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5581,6 +5788,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5616,6 +5824,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5656,6 +5865,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_33_.yml index b1f3a81b6..28ce5ac83 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_33_.yml @@ -1670,6 +1670,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1682,6 +1683,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1699,6 +1701,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1711,6 +1714,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1730,6 +1734,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1756,6 +1761,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1782,6 +1788,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1798,6 +1805,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1808,6 +1816,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1823,6 +1832,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1834,6 +1844,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1857,6 +1868,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1880,6 +1892,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1894,6 +1907,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1905,6 +1919,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1925,6 +1940,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1940,6 +1956,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1954,6 +1971,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1966,6 +1984,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1982,6 +2001,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2001,6 +2021,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2011,6 +2032,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2036,6 +2058,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2050,6 +2073,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2064,6 +2088,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2075,6 +2100,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2093,6 +2119,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2107,6 +2134,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2142,6 +2170,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2160,6 +2189,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2178,6 +2208,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2196,6 +2227,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2213,6 +2245,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2225,6 +2258,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2245,6 +2279,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2255,6 +2290,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2273,6 +2309,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2283,6 +2320,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2301,6 +2339,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2312,6 +2351,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2326,6 +2366,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2342,6 +2383,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2353,6 +2395,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2365,6 +2408,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2385,6 +2429,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2400,6 +2445,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2455,6 +2501,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2467,6 +2514,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2478,6 +2526,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2493,6 +2542,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2505,6 +2555,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2517,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2529,6 +2581,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2541,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2553,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2565,6 +2620,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2577,6 +2633,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2589,6 +2646,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2605,6 +2663,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2617,6 +2676,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2629,6 +2689,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2640,6 +2701,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2662,6 +2724,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2674,6 +2737,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2697,6 +2761,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2720,6 +2785,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2734,6 +2800,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2745,6 +2812,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2765,6 +2833,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2780,6 +2849,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2794,6 +2864,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3218,6 +3289,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3239,6 +3311,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3330,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3274,6 +3348,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3291,6 +3366,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3361,6 +3437,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3379,6 +3456,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3392,6 +3470,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3406,6 +3485,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3501,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3438,6 +3519,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3453,6 +3535,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3472,6 +3555,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3481,6 +3565,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3511,6 +3596,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3539,6 +3625,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3551,6 +3638,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3563,6 +3651,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3579,6 +3668,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3594,6 +3684,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3608,6 +3699,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3624,6 +3716,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3735,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3664,6 +3758,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3682,6 +3777,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3694,6 +3790,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3716,6 +3813,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3734,6 +3832,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3786,6 +3885,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3796,6 +3896,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3819,6 +3920,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3832,6 +3934,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3843,6 +3946,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3858,6 +3962,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3877,6 +3982,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3886,6 +3992,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3916,6 +4023,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3944,6 +4052,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3956,6 +4065,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3968,6 +4078,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3984,6 +4095,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3999,6 +4111,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4013,6 +4126,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4029,6 +4143,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4047,6 +4162,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4066,6 +4182,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4080,6 +4197,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4096,6 +4214,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4108,6 +4227,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4133,6 +4253,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4170,6 +4291,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4187,6 +4309,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4205,6 +4328,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4230,6 +4354,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4261,6 +4386,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4282,6 +4408,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4314,6 +4441,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4331,6 +4459,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4346,6 +4475,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4359,6 +4489,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4377,6 +4508,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4398,6 +4530,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4419,6 +4552,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4452,6 +4586,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4471,6 +4606,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4491,6 +4627,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4505,6 +4642,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4522,6 +4660,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4540,6 +4679,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4560,6 +4700,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4575,6 +4716,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4586,6 +4728,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4612,6 +4755,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4627,6 +4771,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4643,6 +4788,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4657,6 +4803,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4670,6 +4817,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4685,6 +4833,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4713,6 +4862,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4724,6 +4874,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4734,6 +4885,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4753,6 +4905,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4769,6 +4922,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4787,6 +4941,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4952,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4970,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4834,6 +4991,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4848,6 +5006,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4876,6 +5035,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4887,6 +5047,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4897,6 +5058,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4918,6 +5080,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4929,6 +5092,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4940,6 +5104,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4958,6 +5123,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4973,6 +5139,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4985,6 +5152,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5170,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5011,6 +5180,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5026,6 +5196,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5035,6 +5206,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5050,6 +5222,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5059,6 +5232,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5082,6 +5256,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5122,6 +5297,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5143,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5155,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5180,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5200,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5212,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5224,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5251,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5274,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5290,6 +5474,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5309,6 +5494,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5337,6 +5523,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5360,6 +5547,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5373,6 +5561,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5384,6 +5573,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5398,6 +5588,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5410,6 +5601,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5425,6 +5617,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5642,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5459,6 +5653,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5666,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5482,6 +5678,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5493,6 +5690,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5512,6 +5710,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5531,6 +5730,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5540,6 +5740,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5559,6 +5760,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5569,6 +5771,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5782,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5589,6 +5793,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5618,6 +5823,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5630,6 +5836,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5640,6 +5847,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5650,6 +5858,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5685,6 +5894,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5725,6 +5935,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_34_.yml index dc3ce88d3..d9906728e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_34_.yml @@ -1693,6 +1693,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1705,6 +1706,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1722,6 +1724,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1734,6 +1737,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1753,6 +1757,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1784,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1805,6 +1811,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1821,6 +1828,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1831,6 +1839,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1846,6 +1855,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1857,6 +1867,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1880,6 +1891,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1903,6 +1915,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1917,6 +1930,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1928,6 +1942,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1948,6 +1963,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1963,6 +1979,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1977,6 +1994,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1989,6 +2007,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2005,6 +2024,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2024,6 +2044,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2034,6 +2055,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2059,6 +2081,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2073,6 +2096,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2087,6 +2111,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2098,6 +2123,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2116,6 +2142,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2130,6 +2157,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2165,6 +2193,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2183,6 +2212,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2201,6 +2231,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2219,6 +2250,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2236,6 +2268,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2248,6 +2281,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2268,6 +2302,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2278,6 +2313,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2296,6 +2332,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2306,6 +2343,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2324,6 +2362,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2335,6 +2374,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2349,6 +2389,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2365,6 +2406,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2376,6 +2418,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2388,6 +2431,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2408,6 +2452,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2423,6 +2468,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2478,6 +2524,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2490,6 +2537,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2501,6 +2549,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2516,6 +2565,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2528,6 +2578,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2540,6 +2591,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2552,6 +2604,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2564,6 +2617,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2576,6 +2630,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2588,6 +2643,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2600,6 +2656,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2612,6 +2669,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2628,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2640,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2652,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2663,6 +2724,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2685,6 +2747,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2697,6 +2760,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2720,6 +2784,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2743,6 +2808,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2757,6 +2823,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2768,6 +2835,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2788,6 +2856,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2803,6 +2872,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2817,6 +2887,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3243,6 +3314,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3264,6 +3336,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3282,6 +3355,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3299,6 +3373,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3316,6 +3391,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3386,6 +3462,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3404,6 +3481,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3417,6 +3495,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3431,6 +3510,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3446,6 +3526,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3463,6 +3544,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3478,6 +3560,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3497,6 +3580,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3590,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3536,6 +3621,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3564,6 +3650,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3576,6 +3663,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3588,6 +3676,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3604,6 +3693,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3619,6 +3709,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3633,6 +3724,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3649,6 +3741,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3667,6 +3760,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3689,6 +3783,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3707,6 +3802,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3719,6 +3815,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3741,6 +3838,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3759,6 +3857,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3811,6 +3910,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3822,6 +3922,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3846,6 +3947,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3859,6 +3961,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3870,6 +3973,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3885,6 +3989,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3904,6 +4009,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3913,6 +4019,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3943,6 +4050,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3971,6 +4079,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3983,6 +4092,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3995,6 +4105,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4011,6 +4122,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4026,6 +4138,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4040,6 +4153,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4056,6 +4170,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4074,6 +4189,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4093,6 +4209,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4107,6 +4224,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4123,6 +4241,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4135,6 +4254,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4160,6 +4280,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4197,6 +4318,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4214,6 +4336,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4233,6 +4356,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4259,6 +4383,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4290,6 +4415,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4311,6 +4437,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4343,6 +4470,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4360,6 +4488,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4375,6 +4504,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4388,6 +4518,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4407,6 +4538,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4429,6 +4561,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4450,6 +4583,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4483,6 +4617,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4502,6 +4637,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4522,6 +4658,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4537,6 +4674,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4555,6 +4693,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4573,6 +4712,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4593,6 +4733,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4749,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4619,6 +4761,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4645,6 +4788,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4660,6 +4804,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4676,6 +4821,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4690,6 +4836,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4703,6 +4850,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4718,6 +4866,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4746,6 +4895,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4757,6 +4907,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4767,6 +4918,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4786,6 +4938,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4802,6 +4955,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4820,6 +4974,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4830,6 +4985,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4848,6 +5004,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4869,6 +5026,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4883,6 +5041,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4911,6 +5070,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4922,6 +5082,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4932,6 +5093,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4953,6 +5115,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4964,6 +5127,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4975,6 +5139,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4993,6 +5158,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5008,6 +5174,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5020,6 +5187,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5038,6 +5206,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5048,6 +5217,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5063,6 +5233,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5072,6 +5243,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5087,6 +5259,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5096,6 +5269,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5119,6 +5293,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5160,6 +5335,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5182,6 +5358,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5194,6 +5371,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5219,6 +5397,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5239,6 +5418,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5251,6 +5431,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5263,6 +5444,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5290,6 +5472,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5313,6 +5496,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5329,6 +5513,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5348,6 +5533,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5376,6 +5562,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5399,6 +5586,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5412,6 +5600,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5423,6 +5612,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5437,6 +5627,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5640,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5464,6 +5656,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5488,6 +5681,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5498,6 +5692,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5705,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5521,6 +5717,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5532,6 +5729,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5551,6 +5749,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5570,6 +5769,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5779,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5598,6 +5799,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5608,6 +5810,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5618,6 +5821,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5628,6 +5832,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5657,6 +5862,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5669,6 +5875,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5679,6 +5886,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5689,6 +5897,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5724,6 +5933,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5764,6 +5974,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_35_.yml index 141805cd0..16e3e31e2 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_29_0_35_.yml @@ -1697,6 +1697,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1709,6 +1710,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1726,6 +1728,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1738,6 +1741,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1757,6 +1761,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1783,6 +1788,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1809,6 +1815,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1825,6 +1832,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1835,6 +1843,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1850,6 +1859,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1861,6 +1871,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1884,6 +1895,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1907,6 +1919,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1921,6 +1934,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1932,6 +1946,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1952,6 +1967,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1967,6 +1983,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1981,6 +1998,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1993,6 +2011,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2009,6 +2028,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2028,6 +2048,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2038,6 +2059,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2063,6 +2085,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2077,6 +2100,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2091,6 +2115,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2102,6 +2127,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2120,6 +2146,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2134,6 +2161,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2169,6 +2197,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2187,6 +2216,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2205,6 +2235,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2223,6 +2254,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2240,6 +2272,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2252,6 +2285,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2272,6 +2306,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2282,6 +2317,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2300,6 +2336,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2310,6 +2347,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2328,6 +2366,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2339,6 +2378,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2353,6 +2393,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2369,6 +2410,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2380,6 +2422,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2392,6 +2435,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2412,6 +2456,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2427,6 +2472,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2482,6 +2528,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2494,6 +2541,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2505,6 +2553,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2520,6 +2569,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2532,6 +2582,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2544,6 +2595,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2556,6 +2608,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2568,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2580,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2592,6 +2647,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2604,6 +2660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2616,6 +2673,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2632,6 +2690,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2644,6 +2703,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2656,6 +2716,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2667,6 +2728,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2689,6 +2751,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2701,6 +2764,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2724,6 +2788,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2747,6 +2812,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2761,6 +2827,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2772,6 +2839,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2792,6 +2860,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2807,6 +2876,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2821,6 +2891,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3252,6 +3323,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3273,6 +3345,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3291,6 +3364,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3308,6 +3382,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3325,6 +3400,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3395,6 +3471,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3413,6 +3490,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3426,6 +3504,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3440,6 +3519,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3455,6 +3535,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3472,6 +3553,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3488,6 +3570,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3508,6 +3591,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3601,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3547,6 +3632,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3575,6 +3661,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3674,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3599,6 +3687,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3615,6 +3704,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3630,6 +3720,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3644,6 +3735,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3660,6 +3752,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3678,6 +3771,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3700,6 +3794,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3718,6 +3813,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3730,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3752,6 +3849,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3770,6 +3868,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3826,6 +3925,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3837,6 +3937,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3861,6 +3962,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3874,6 +3976,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3885,6 +3988,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3901,6 +4005,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3921,6 +4026,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4036,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3960,6 +4067,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3988,6 +4096,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4000,6 +4109,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4012,6 +4122,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4024,6 +4135,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4039,6 +4151,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4054,6 +4167,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4068,6 +4182,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4084,6 +4199,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4102,6 +4218,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4121,6 +4238,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4135,6 +4253,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4151,6 +4270,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4163,6 +4283,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4188,6 +4309,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4225,6 +4347,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4242,6 +4365,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4263,6 +4387,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4291,6 +4416,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4322,6 +4448,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4342,6 +4469,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4373,6 +4501,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4390,6 +4519,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4405,6 +4535,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4418,6 +4549,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4437,6 +4569,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4460,6 +4593,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4482,6 +4616,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4515,6 +4650,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4534,6 +4670,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4554,6 +4691,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4569,6 +4707,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4587,6 +4726,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4605,6 +4745,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4625,6 +4766,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4640,6 +4782,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4651,6 +4794,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4677,6 +4821,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4692,6 +4837,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4708,6 +4854,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4722,6 +4869,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4883,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4750,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -4760,6 +4910,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4784,6 +4935,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4802,6 +4954,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4812,6 +4965,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4830,6 +4984,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4851,6 +5006,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4866,6 +5022,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -4881,6 +5038,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4899,6 +5057,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -4917,6 +5076,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4928,6 +5088,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4939,6 +5100,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4957,6 +5119,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4972,6 +5135,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4984,6 +5148,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5167,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5012,6 +5178,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5027,6 +5194,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5036,6 +5204,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5051,6 +5220,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5060,6 +5230,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5084,6 +5255,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5124,6 +5296,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5146,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5183,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5203,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5215,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5227,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5254,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5277,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5295,6 +5476,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5307,6 +5489,7 @@ tag_info: /fleurOutput/inputData/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -5335,6 +5518,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5363,6 +5547,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5386,6 +5571,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5399,6 +5585,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5410,6 +5597,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5424,6 +5612,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5436,6 +5625,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5451,6 +5641,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5475,6 +5666,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5485,6 +5677,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5497,6 +5690,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5508,6 +5702,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5519,6 +5714,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5538,6 +5734,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5557,6 +5754,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5566,6 +5764,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5585,6 +5784,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5595,6 +5795,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5605,6 +5806,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5615,6 +5817,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5644,6 +5847,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5656,6 +5860,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5666,6 +5871,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5676,6 +5882,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5711,6 +5918,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5751,6 +5959,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_27_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_27_.yml index 420d3a893..0dc852e95 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_27_.yml @@ -1199,6 +1199,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1211,6 +1212,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1228,6 +1230,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1240,6 +1243,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1259,6 +1263,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1285,6 +1290,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1311,6 +1317,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1327,6 +1334,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1337,6 +1345,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1352,6 +1361,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1363,6 +1373,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1386,6 +1397,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1409,6 +1421,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1423,6 +1436,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1434,6 +1448,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1454,6 +1469,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1469,6 +1485,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1483,6 +1500,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1495,6 +1513,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1511,6 +1530,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1530,6 +1550,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1561,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1565,6 +1587,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1579,6 +1602,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1593,6 +1617,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1604,6 +1629,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1622,6 +1648,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1636,6 +1663,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1671,6 +1699,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1689,6 +1718,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1707,6 +1737,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1725,6 +1756,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1742,6 +1774,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1754,6 +1787,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1774,6 +1808,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1784,6 +1819,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1802,6 +1838,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1812,6 +1849,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1830,6 +1868,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -1841,6 +1880,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -1855,6 +1895,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -1871,6 +1912,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1882,6 +1924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -1894,6 +1937,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -1914,6 +1958,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -1929,6 +1974,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -1984,6 +2030,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -1996,6 +2043,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2007,6 +2055,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2022,6 +2071,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2034,6 +2084,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2046,6 +2097,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2058,6 +2110,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2070,6 +2123,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2082,6 +2136,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2094,6 +2149,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2106,6 +2162,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2118,6 +2175,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2134,6 +2192,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2146,6 +2205,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2158,6 +2218,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2169,6 +2230,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2191,6 +2253,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2203,6 +2266,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2226,6 +2290,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2249,6 +2314,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2263,6 +2329,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2274,6 +2341,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2294,6 +2362,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2309,6 +2378,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2323,6 +2393,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2570,6 +2641,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2591,6 +2663,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2608,6 +2681,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2623,6 +2697,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2638,6 +2713,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2692,6 +2768,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2706,6 +2783,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2717,6 +2795,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2730,6 +2809,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2743,6 +2823,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2756,6 +2837,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2772,6 +2854,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2782,6 +2865,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -2802,6 +2886,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -2841,6 +2926,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2851,6 +2937,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -2874,6 +2961,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -2887,6 +2975,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2898,6 +2987,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2911,6 +3001,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +3015,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2937,6 +3029,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2953,6 +3046,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2964,6 +3058,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -2998,6 +3093,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3017,6 +3113,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3032,6 +3129,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3044,6 +3142,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3059,6 +3158,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3072,6 +3172,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3084,6 +3185,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -3099,6 +3201,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3118,6 +3221,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3137,6 +3241,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3152,6 +3257,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3173,6 +3279,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3188,6 +3295,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3209,6 +3317,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -3233,6 +3342,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3249,6 +3359,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3268,6 +3379,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -3280,6 +3392,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3292,6 +3405,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3311,6 +3425,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3338,6 +3453,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3361,6 +3477,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3388,6 +3505,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3409,6 +3527,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3422,6 +3541,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3432,6 +3552,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3442,6 +3563,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3453,6 +3575,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3471,6 +3594,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3486,6 +3610,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3499,6 +3624,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -3529,6 +3655,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3541,6 +3668,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3557,6 +3685,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -3569,6 +3698,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -3584,6 +3714,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3606,6 +3737,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -3617,6 +3749,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -3638,6 +3771,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -3652,6 +3786,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3798,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -3687,6 +3823,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -3697,6 +3834,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -3709,6 +3847,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -3720,6 +3859,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -3731,6 +3871,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -3750,6 +3891,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -3769,6 +3911,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -3778,6 +3921,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -3797,6 +3941,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -3807,6 +3952,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3963,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3974,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -3856,6 +4004,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -3868,6 +4017,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4028,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -3888,6 +4039,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -3923,6 +4075,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -3963,6 +4116,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_28_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_28_.yml index 41fb8f37f..d9656e23a 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_28_.yml @@ -1363,6 +1363,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1375,6 +1376,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1392,6 +1394,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1404,6 +1407,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1423,6 +1427,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1449,6 +1454,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1475,6 +1481,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1491,6 +1498,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1501,6 +1509,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1516,6 +1525,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1527,6 +1537,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1550,6 +1561,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1573,6 +1585,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1587,6 +1600,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1598,6 +1612,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1618,6 +1633,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1633,6 +1649,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1647,6 +1664,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1659,6 +1677,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1675,6 +1694,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1694,6 +1714,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1704,6 +1725,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1729,6 +1751,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1743,6 +1766,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1757,6 +1781,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1768,6 +1793,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1786,6 +1812,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1800,6 +1827,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1835,6 +1863,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1853,6 +1882,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1871,6 +1901,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1889,6 +1920,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1906,6 +1938,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1918,6 +1951,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1938,6 +1972,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1948,6 +1983,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1966,6 +2002,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1976,6 +2013,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1994,6 +2032,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2005,6 +2044,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2019,6 +2059,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2035,6 +2076,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2046,6 +2088,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2058,6 +2101,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2078,6 +2122,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2093,6 +2138,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2148,6 +2194,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2160,6 +2207,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2171,6 +2219,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2186,6 +2235,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2198,6 +2248,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2210,6 +2261,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2222,6 +2274,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2234,6 +2287,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2246,6 +2300,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2258,6 +2313,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2270,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2282,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2298,6 +2356,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2310,6 +2369,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2322,6 +2382,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2333,6 +2394,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2355,6 +2417,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2367,6 +2430,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2390,6 +2454,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2413,6 +2478,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2427,6 +2493,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2438,6 +2505,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2458,6 +2526,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2473,6 +2542,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2487,6 +2557,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2756,6 +2827,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2777,6 +2849,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2795,6 +2868,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2811,6 +2885,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2825,6 +2900,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2878,6 +2954,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -2893,6 +2970,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2907,6 +2985,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2919,6 +2998,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -2933,6 +3013,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2946,6 +3027,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2959,6 +3041,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2972,6 +3055,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2988,6 +3072,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3002,6 +3087,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3015,6 +3101,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3035,6 +3122,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3080,6 +3168,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3090,6 +3179,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3113,6 +3203,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3126,6 +3217,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3137,6 +3229,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3150,6 +3243,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3163,6 +3257,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3176,6 +3271,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3192,6 +3288,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3206,6 +3303,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3218,6 +3316,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -3231,6 +3330,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3269,6 +3369,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3290,6 +3391,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3305,6 +3407,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3318,6 +3421,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3434,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3345,6 +3450,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3358,6 +3464,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3371,6 +3478,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3387,6 +3495,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3406,6 +3515,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3425,6 +3535,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3440,6 +3551,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3461,6 +3573,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3474,6 +3587,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3491,6 +3605,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3512,6 +3627,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3539,6 +3655,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3553,6 +3670,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3573,6 +3691,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3593,6 +3712,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3607,6 +3727,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3619,6 +3740,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3638,6 +3760,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3666,6 +3789,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3677,6 +3801,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3687,6 +3812,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3706,6 +3832,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3721,6 +3848,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3749,6 +3877,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3760,6 +3889,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3770,6 +3900,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3791,6 +3922,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3804,6 +3936,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3814,6 +3947,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3824,6 +3958,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3835,6 +3970,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3853,6 +3989,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3868,6 +4005,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3880,6 +4018,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4036,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -3906,6 +4046,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3921,6 +4062,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4072,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3945,6 +4088,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3954,6 +4098,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3976,6 +4121,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4015,6 +4161,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4027,6 +4174,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4047,6 +4195,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -4064,6 +4213,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4075,6 +4225,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4087,6 +4238,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4102,6 +4254,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4118,6 +4271,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4137,6 +4291,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4151,6 +4306,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4174,6 +4330,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4187,6 +4344,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -4211,6 +4369,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4222,6 +4381,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -4236,6 +4396,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4247,6 +4408,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4271,6 +4433,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4281,6 +4444,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4293,6 +4457,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4304,6 +4469,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4315,6 +4481,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4334,6 +4501,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4353,6 +4521,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4362,6 +4531,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4381,6 +4551,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4391,6 +4562,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4401,6 +4573,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4411,6 +4584,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4440,6 +4614,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4452,6 +4627,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4638,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4472,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4507,6 +4685,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4547,6 +4726,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_29_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_29_.yml index 8d630bc61..8fefbad37 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_29_.yml @@ -1438,6 +1438,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1450,6 +1451,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1467,6 +1469,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1479,6 +1482,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1498,6 +1502,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1524,6 +1529,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1550,6 +1556,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1566,6 +1573,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1576,6 +1584,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1591,6 +1600,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1602,6 +1612,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1625,6 +1636,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1648,6 +1660,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1662,6 +1675,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1673,6 +1687,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1693,6 +1708,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1708,6 +1724,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1722,6 +1739,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1734,6 +1752,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1750,6 +1769,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1769,6 +1789,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1800,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1804,6 +1826,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1818,6 +1841,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1832,6 +1856,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1843,6 +1868,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1861,6 +1887,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1875,6 +1902,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1910,6 +1938,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1928,6 +1957,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1946,6 +1976,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1964,6 +1995,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1981,6 +2013,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1993,6 +2026,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2013,6 +2047,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2023,6 +2058,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2041,6 +2077,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2051,6 +2088,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2069,6 +2107,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2080,6 +2119,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2094,6 +2134,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2110,6 +2151,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2121,6 +2163,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2133,6 +2176,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2153,6 +2197,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2168,6 +2213,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2223,6 +2269,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2235,6 +2282,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2246,6 +2294,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2261,6 +2310,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2273,6 +2323,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2285,6 +2336,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2297,6 +2349,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2309,6 +2362,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2321,6 +2375,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2333,6 +2388,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2345,6 +2401,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2357,6 +2414,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2373,6 +2431,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2385,6 +2444,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2397,6 +2457,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2408,6 +2469,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2430,6 +2492,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2442,6 +2505,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2465,6 +2529,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2488,6 +2553,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2502,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2513,6 +2580,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2533,6 +2601,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2548,6 +2617,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2562,6 +2632,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2862,6 +2933,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2883,6 +2955,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2902,6 +2975,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2919,6 +2993,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2933,6 +3008,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2986,6 +3062,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3001,6 +3078,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3015,6 +3093,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3027,6 +3106,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3041,6 +3121,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3054,6 +3135,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3067,6 +3149,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3080,6 +3163,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3096,6 +3180,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3110,6 +3195,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3123,6 +3209,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3143,6 +3230,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3188,6 +3276,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3198,6 +3287,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3221,6 +3311,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3234,6 +3325,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3245,6 +3337,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3258,6 +3351,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3365,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3284,6 +3379,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3300,6 +3396,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3314,6 +3411,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3328,6 +3426,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3344,6 +3443,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3384,6 +3484,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3409,6 +3510,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3428,6 +3530,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3443,6 +3546,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3456,6 +3560,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3468,6 +3573,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3483,6 +3589,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3493,6 +3600,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3614,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3626,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3532,6 +3642,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3545,6 +3656,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3557,6 +3669,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3572,6 +3685,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3585,6 +3699,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3598,6 +3713,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3614,6 +3730,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3627,6 +3744,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3760,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3666,6 +3785,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3696,6 +3816,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3714,6 +3835,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3732,6 +3854,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3755,6 +3878,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3783,6 +3907,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3797,6 +3922,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3814,6 +3940,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3832,6 +3959,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3852,6 +3980,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3866,6 +3995,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4008,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4028,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3925,6 +4057,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3936,6 +4069,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3946,6 +4080,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3965,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3980,6 +4116,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4008,6 +4145,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4019,6 +4157,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4029,6 +4168,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4050,6 +4190,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4063,6 +4204,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4073,6 +4215,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4083,6 +4226,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4094,6 +4238,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4112,6 +4257,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4127,6 +4273,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4139,6 +4286,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4156,6 +4304,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4165,6 +4314,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4180,6 +4330,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4189,6 +4340,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4204,6 +4356,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4213,6 +4366,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4235,6 +4389,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4274,6 +4429,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4286,6 +4442,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4311,6 +4468,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4333,6 +4491,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4344,6 +4503,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4356,6 +4516,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4371,6 +4532,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4387,6 +4549,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4406,6 +4569,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4420,6 +4584,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4443,6 +4608,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4456,6 +4622,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4467,6 +4634,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4481,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4493,6 +4662,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4508,6 +4678,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4532,6 +4703,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -4543,6 +4715,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -4557,6 +4730,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4571,6 +4745,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4582,6 +4757,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4606,6 +4782,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4616,6 +4793,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4628,6 +4806,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4639,6 +4818,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4650,6 +4830,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4669,6 +4850,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4688,6 +4870,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4697,6 +4880,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4716,6 +4900,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4726,6 +4911,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4736,6 +4922,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4746,6 +4933,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4775,6 +4963,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4787,6 +4976,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4987,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4807,6 +4998,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4842,6 +5034,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4882,6 +5075,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_30_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_30_.yml index 2394c6ea4..c01ca4418 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_30_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3439,6 +3540,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3458,6 +3560,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3473,6 +3576,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3486,6 +3590,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3498,6 +3603,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3513,6 +3619,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3523,6 +3630,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3536,6 +3644,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3547,6 +3656,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3562,6 +3672,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3686,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3699,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3602,6 +3715,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3615,6 +3729,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3628,6 +3743,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3644,6 +3760,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3657,6 +3774,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3672,6 +3790,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3696,6 +3815,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3726,6 +3846,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3744,6 +3865,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3762,6 +3884,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3785,6 +3908,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3813,6 +3937,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3952,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3844,6 +3970,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3862,6 +3989,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3882,6 +4010,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3896,6 +4025,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3908,6 +4038,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3927,6 +4058,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3955,6 +4087,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3966,6 +4099,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3976,6 +4110,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3995,6 +4130,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4010,6 +4146,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4038,6 +4175,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4049,6 +4187,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4059,6 +4198,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4080,6 +4220,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4093,6 +4234,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4103,6 +4245,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4113,6 +4256,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4124,6 +4268,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4142,6 +4287,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4157,6 +4303,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4169,6 +4316,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4186,6 +4334,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4195,6 +4344,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4210,6 +4360,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4219,6 +4370,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4234,6 +4386,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4243,6 +4396,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4265,6 +4419,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4304,6 +4459,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4316,6 +4472,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4341,6 +4498,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4363,6 +4521,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4374,6 +4533,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4401,6 +4562,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4417,6 +4579,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4436,6 +4599,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4450,6 +4614,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4473,6 +4638,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4486,6 +4652,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4497,6 +4664,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4511,6 +4679,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4538,6 +4708,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4564,6 +4735,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4579,6 +4751,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4595,6 +4768,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4609,6 +4783,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4620,6 +4795,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4644,6 +4820,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4654,6 +4831,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4677,6 +4856,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4688,6 +4868,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4707,6 +4888,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4726,6 +4908,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4918,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4754,6 +4938,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4764,6 +4949,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4774,6 +4960,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4784,6 +4971,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4813,6 +5001,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4825,6 +5014,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4835,6 +5025,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4845,6 +5036,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4880,6 +5072,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4920,6 +5113,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_31_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_31_.yml index 1cdc38c2a..9f72dec1b 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_31_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3441,6 +3542,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3460,6 +3562,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3475,6 +3578,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3488,6 +3592,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3500,6 +3605,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3515,6 +3621,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3525,6 +3632,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3538,6 +3646,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3549,6 +3658,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3564,6 +3674,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3577,6 +3688,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3589,6 +3701,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3604,6 +3717,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3614,6 +3728,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3627,6 +3742,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3640,6 +3756,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3656,6 +3773,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3669,6 +3787,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3684,6 +3803,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3708,6 +3828,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3738,6 +3859,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3756,6 +3878,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3774,6 +3897,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3797,6 +3921,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3825,6 +3950,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3839,6 +3965,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3856,6 +3983,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3874,6 +4002,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3894,6 +4023,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3908,6 +4038,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3920,6 +4051,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3939,6 +4071,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3967,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3978,6 +4112,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3988,6 +4123,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4007,6 +4143,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4022,6 +4159,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4050,6 +4188,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4061,6 +4200,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4071,6 +4211,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4092,6 +4233,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4105,6 +4247,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4115,6 +4258,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4125,6 +4269,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4136,6 +4281,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4154,6 +4300,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4169,6 +4316,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4181,6 +4329,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4198,6 +4347,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4207,6 +4357,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4222,6 +4373,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4231,6 +4383,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4246,6 +4399,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4255,6 +4409,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4277,6 +4432,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4316,6 +4472,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4328,6 +4485,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4353,6 +4511,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4375,6 +4534,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4398,6 +4559,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4413,6 +4575,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4429,6 +4592,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4448,6 +4612,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4627,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4485,6 +4651,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4498,6 +4665,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4509,6 +4677,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4535,6 +4705,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4550,6 +4721,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4576,6 +4748,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4591,6 +4764,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4607,6 +4781,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4621,6 +4796,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4632,6 +4808,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4656,6 +4833,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4678,6 +4857,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4689,6 +4869,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4700,6 +4881,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4719,6 +4901,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4738,6 +4921,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4747,6 +4931,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4766,6 +4951,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4776,6 +4962,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4786,6 +4973,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4796,6 +4984,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4825,6 +5014,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4837,6 +5027,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4847,6 +5038,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4857,6 +5049,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4892,6 +5085,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4932,6 +5126,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_32_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_32_.yml index 9cebe404c..bc78ebc8e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_32_.yml @@ -1660,6 +1660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1672,6 +1673,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1689,6 +1691,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1701,6 +1704,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1720,6 +1724,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1746,6 +1751,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1772,6 +1778,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1788,6 +1795,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1798,6 +1806,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1813,6 +1822,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1824,6 +1834,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1847,6 +1858,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1870,6 +1882,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1884,6 +1897,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1895,6 +1909,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1915,6 +1930,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1930,6 +1946,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1944,6 +1961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1956,6 +1974,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1972,6 +1991,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1991,6 +2011,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2001,6 +2022,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2026,6 +2048,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2040,6 +2063,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2054,6 +2078,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2065,6 +2090,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2083,6 +2109,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2097,6 +2124,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2132,6 +2160,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2150,6 +2179,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2168,6 +2198,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2186,6 +2217,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2203,6 +2235,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2215,6 +2248,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2235,6 +2269,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2245,6 +2280,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2263,6 +2299,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2273,6 +2310,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2291,6 +2329,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2302,6 +2341,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2316,6 +2356,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2332,6 +2373,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2343,6 +2385,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2355,6 +2398,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2375,6 +2419,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2390,6 +2435,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2445,6 +2491,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2457,6 +2504,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2468,6 +2516,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2483,6 +2532,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2495,6 +2545,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2507,6 +2558,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2519,6 +2571,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2531,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2543,6 +2597,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2555,6 +2610,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2567,6 +2623,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2579,6 +2636,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2595,6 +2653,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2607,6 +2666,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2619,6 +2679,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2630,6 +2691,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2652,6 +2714,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2664,6 +2727,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2687,6 +2751,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2710,6 +2775,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2724,6 +2790,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2735,6 +2802,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2755,6 +2823,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2770,6 +2839,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2784,6 +2854,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3193,6 +3264,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3214,6 +3286,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3233,6 +3306,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3250,6 +3324,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3267,6 +3342,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3333,6 +3409,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -3350,6 +3427,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3363,6 +3441,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3377,6 +3456,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3391,6 +3471,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -3407,6 +3488,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3503,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3440,6 +3523,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3449,6 +3533,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3479,6 +3564,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3503,6 +3589,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3515,6 +3602,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3531,6 +3619,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3546,6 +3635,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3559,6 +3649,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3666,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3593,6 +3685,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -3610,6 +3703,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3622,6 +3716,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3644,6 +3739,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3666,6 +3762,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3718,6 +3815,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3728,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3751,6 +3850,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3764,6 +3864,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3775,6 +3876,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3789,6 +3891,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3808,6 +3911,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3921,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3847,6 +3952,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3871,6 +3977,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3883,6 +3990,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3899,6 +4007,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3914,6 +4023,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3927,6 +4037,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3943,6 +4054,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3959,6 +4071,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3973,6 +4086,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3989,6 +4103,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4001,6 +4116,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4027,6 +4143,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -4069,6 +4186,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4087,6 +4205,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4097,6 +4216,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4116,6 +4236,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -4140,6 +4261,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4151,6 +4273,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -4166,6 +4289,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -4176,6 +4300,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -4191,6 +4316,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -4204,6 +4330,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4220,6 +4347,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4233,6 +4361,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4249,6 +4378,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4274,6 +4404,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4304,6 +4435,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4324,6 +4456,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4355,6 +4488,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4372,6 +4506,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4387,6 +4522,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4400,6 +4536,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4418,6 +4555,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4439,6 +4577,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4459,6 +4598,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4490,6 +4630,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4525,6 +4666,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4539,6 +4681,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4556,6 +4699,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4574,6 +4718,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4594,6 +4739,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4754,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4618,6 +4765,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4629,6 +4777,7 @@ tag_info: /fleurOutput/inputData/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4649,6 +4798,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4662,6 +4812,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4690,6 +4841,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4701,6 +4853,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4711,6 +4864,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4730,6 +4884,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4744,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4772,6 +4928,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4783,6 +4940,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4793,6 +4951,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4973,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4824,6 +4984,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4839,6 +5000,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4851,6 +5013,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4868,6 +5031,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4877,6 +5041,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4892,6 +5057,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4901,6 +5067,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4916,6 +5083,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4925,6 +5093,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4948,6 +5117,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -4984,6 +5154,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5003,6 +5174,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5015,6 +5187,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5040,6 +5213,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5061,6 +5235,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5073,6 +5248,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5100,6 +5276,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5123,6 +5300,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5139,6 +5317,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5337,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5186,6 +5366,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5209,6 +5390,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5222,6 +5404,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5233,6 +5416,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5247,6 +5431,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5259,6 +5444,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5274,6 +5460,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5300,6 +5487,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5315,6 +5503,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5331,6 +5520,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5345,6 +5535,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5356,6 +5547,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5380,6 +5572,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5390,6 +5583,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5402,6 +5596,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5413,6 +5608,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5424,6 +5620,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5443,6 +5640,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5462,6 +5660,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5670,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5490,6 +5690,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5500,6 +5701,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5712,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5520,6 +5723,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5549,6 +5753,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5561,6 +5766,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5571,6 +5777,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5581,6 +5788,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5616,6 +5824,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5656,6 +5865,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_33_.yml index f7b51fcbb..ece820484 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_33_.yml @@ -1670,6 +1670,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1682,6 +1683,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1699,6 +1701,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1711,6 +1714,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1730,6 +1734,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1756,6 +1761,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1782,6 +1788,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1798,6 +1805,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1808,6 +1816,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1823,6 +1832,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1834,6 +1844,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1857,6 +1868,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1880,6 +1892,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1894,6 +1907,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1905,6 +1919,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1925,6 +1940,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1940,6 +1956,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1954,6 +1971,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1966,6 +1984,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1982,6 +2001,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2001,6 +2021,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2011,6 +2032,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2036,6 +2058,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2050,6 +2073,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2064,6 +2088,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2075,6 +2100,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2093,6 +2119,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2107,6 +2134,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2142,6 +2170,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2160,6 +2189,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2178,6 +2208,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2196,6 +2227,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2213,6 +2245,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2225,6 +2258,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2245,6 +2279,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2255,6 +2290,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2273,6 +2309,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2283,6 +2320,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2301,6 +2339,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2312,6 +2351,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2326,6 +2366,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2342,6 +2383,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2353,6 +2395,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2365,6 +2408,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2385,6 +2429,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2400,6 +2445,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2455,6 +2501,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2467,6 +2514,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2478,6 +2526,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2493,6 +2542,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2505,6 +2555,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2517,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2529,6 +2581,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2541,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2553,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2565,6 +2620,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2577,6 +2633,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2589,6 +2646,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2605,6 +2663,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2617,6 +2676,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2629,6 +2689,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2640,6 +2701,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2662,6 +2724,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2674,6 +2737,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2697,6 +2761,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2720,6 +2785,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2734,6 +2800,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2745,6 +2812,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2765,6 +2833,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2780,6 +2849,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2794,6 +2864,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3218,6 +3289,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3239,6 +3311,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3330,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3274,6 +3348,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3291,6 +3366,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3361,6 +3437,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3379,6 +3456,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3392,6 +3470,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3406,6 +3485,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3501,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3438,6 +3519,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3453,6 +3535,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3472,6 +3555,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3481,6 +3565,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3511,6 +3596,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3539,6 +3625,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3551,6 +3638,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3563,6 +3651,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3579,6 +3668,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3594,6 +3684,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3608,6 +3699,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3624,6 +3716,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3735,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3664,6 +3758,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3682,6 +3777,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3694,6 +3790,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3716,6 +3813,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3734,6 +3832,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3786,6 +3885,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3796,6 +3896,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3819,6 +3920,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3832,6 +3934,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3843,6 +3946,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3858,6 +3962,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3877,6 +3982,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3886,6 +3992,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3916,6 +4023,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3944,6 +4052,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3956,6 +4065,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3968,6 +4078,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3984,6 +4095,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3999,6 +4111,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4013,6 +4126,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4029,6 +4143,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4047,6 +4162,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4066,6 +4182,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4080,6 +4197,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4096,6 +4214,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4108,6 +4227,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4133,6 +4253,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4170,6 +4291,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4187,6 +4309,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4205,6 +4328,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4230,6 +4354,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4261,6 +4386,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4282,6 +4408,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4314,6 +4441,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4331,6 +4459,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4346,6 +4475,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4359,6 +4489,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4377,6 +4508,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4398,6 +4530,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4419,6 +4552,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4452,6 +4586,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4471,6 +4606,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4491,6 +4627,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4505,6 +4642,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4522,6 +4660,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4540,6 +4679,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4560,6 +4700,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4575,6 +4716,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4586,6 +4728,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4612,6 +4755,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4627,6 +4771,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4643,6 +4788,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4657,6 +4803,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4670,6 +4817,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4685,6 +4833,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4713,6 +4862,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4724,6 +4874,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4734,6 +4885,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4753,6 +4905,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4769,6 +4922,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4787,6 +4941,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4952,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4970,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4834,6 +4991,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4848,6 +5006,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4876,6 +5035,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4887,6 +5047,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4897,6 +5058,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4918,6 +5080,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4929,6 +5092,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4940,6 +5104,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4958,6 +5123,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4973,6 +5139,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4985,6 +5152,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5170,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5011,6 +5180,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5026,6 +5196,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5035,6 +5206,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5050,6 +5222,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5059,6 +5232,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5082,6 +5256,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5122,6 +5297,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5143,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5155,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5180,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5200,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5212,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5224,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5251,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5274,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5290,6 +5474,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5309,6 +5494,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5337,6 +5523,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5360,6 +5547,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5373,6 +5561,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5384,6 +5573,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5398,6 +5588,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5410,6 +5601,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5425,6 +5617,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5642,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5459,6 +5653,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5666,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5482,6 +5678,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5493,6 +5690,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5512,6 +5710,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5531,6 +5730,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5540,6 +5740,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5559,6 +5760,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5569,6 +5771,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5782,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5589,6 +5793,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5618,6 +5823,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5630,6 +5836,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5640,6 +5847,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5650,6 +5858,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5685,6 +5894,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5725,6 +5935,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_34_.yml index 7aa426673..5a8b34066 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_34_.yml @@ -1693,6 +1693,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1705,6 +1706,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1722,6 +1724,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1734,6 +1737,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1753,6 +1757,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1784,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1805,6 +1811,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1821,6 +1828,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1831,6 +1839,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1846,6 +1855,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1857,6 +1867,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1880,6 +1891,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1903,6 +1915,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1917,6 +1930,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1928,6 +1942,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1948,6 +1963,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1963,6 +1979,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1977,6 +1994,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1989,6 +2007,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2005,6 +2024,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2024,6 +2044,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2034,6 +2055,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2059,6 +2081,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2073,6 +2096,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2087,6 +2111,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2098,6 +2123,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2116,6 +2142,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2130,6 +2157,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2165,6 +2193,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2183,6 +2212,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2201,6 +2231,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2219,6 +2250,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2236,6 +2268,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2248,6 +2281,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2268,6 +2302,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2278,6 +2313,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2296,6 +2332,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2306,6 +2343,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2324,6 +2362,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2335,6 +2374,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2349,6 +2389,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2365,6 +2406,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2376,6 +2418,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2388,6 +2431,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2408,6 +2452,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2423,6 +2468,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2478,6 +2524,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2490,6 +2537,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2501,6 +2549,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2516,6 +2565,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2528,6 +2578,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2540,6 +2591,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2552,6 +2604,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2564,6 +2617,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2576,6 +2630,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2588,6 +2643,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2600,6 +2656,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2612,6 +2669,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2628,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2640,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2652,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2663,6 +2724,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2685,6 +2747,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2697,6 +2760,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2720,6 +2784,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2743,6 +2808,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2757,6 +2823,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2768,6 +2835,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2788,6 +2856,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2803,6 +2872,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2817,6 +2887,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3243,6 +3314,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3264,6 +3336,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3282,6 +3355,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3299,6 +3373,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3316,6 +3391,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3386,6 +3462,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3404,6 +3481,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3417,6 +3495,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3431,6 +3510,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3446,6 +3526,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3463,6 +3544,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3478,6 +3560,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3497,6 +3580,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3590,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3536,6 +3621,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3564,6 +3650,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3576,6 +3663,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3588,6 +3676,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3604,6 +3693,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3619,6 +3709,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3633,6 +3724,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3649,6 +3741,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3667,6 +3760,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3689,6 +3783,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3707,6 +3802,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3719,6 +3815,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3741,6 +3838,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3759,6 +3857,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3811,6 +3910,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3822,6 +3922,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3846,6 +3947,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3859,6 +3961,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3870,6 +3973,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3885,6 +3989,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3904,6 +4009,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3913,6 +4019,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3943,6 +4050,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3971,6 +4079,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3983,6 +4092,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3995,6 +4105,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4011,6 +4122,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4026,6 +4138,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4040,6 +4153,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4056,6 +4170,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4074,6 +4189,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4093,6 +4209,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4107,6 +4224,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4123,6 +4241,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4135,6 +4254,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4160,6 +4280,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4197,6 +4318,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4214,6 +4336,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4233,6 +4356,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4259,6 +4383,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4290,6 +4415,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4311,6 +4437,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4343,6 +4470,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4360,6 +4488,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4375,6 +4504,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4388,6 +4518,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4407,6 +4538,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4429,6 +4561,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4450,6 +4583,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4483,6 +4617,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4502,6 +4637,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4522,6 +4658,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4537,6 +4674,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4555,6 +4693,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4573,6 +4712,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4593,6 +4733,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4749,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4619,6 +4761,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4645,6 +4788,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4660,6 +4804,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4676,6 +4821,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4690,6 +4836,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4703,6 +4850,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4718,6 +4866,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4746,6 +4895,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4757,6 +4907,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4767,6 +4918,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4786,6 +4938,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4802,6 +4955,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4820,6 +4974,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4830,6 +4985,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4848,6 +5004,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4869,6 +5026,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4883,6 +5041,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4911,6 +5070,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4922,6 +5082,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4932,6 +5093,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4953,6 +5115,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4964,6 +5127,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4975,6 +5139,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4993,6 +5158,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5008,6 +5174,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5020,6 +5187,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5038,6 +5206,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5048,6 +5217,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5063,6 +5233,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5072,6 +5243,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5087,6 +5259,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5096,6 +5269,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5119,6 +5293,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5160,6 +5335,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5182,6 +5358,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5194,6 +5371,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5219,6 +5397,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5239,6 +5418,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5251,6 +5431,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5263,6 +5444,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5290,6 +5472,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5313,6 +5496,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5329,6 +5513,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5348,6 +5533,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5376,6 +5562,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5399,6 +5586,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5412,6 +5600,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5423,6 +5612,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5437,6 +5627,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5640,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5464,6 +5656,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5488,6 +5681,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5498,6 +5692,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5705,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5521,6 +5717,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5532,6 +5729,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5551,6 +5749,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5570,6 +5769,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5779,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5598,6 +5799,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5608,6 +5810,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5618,6 +5821,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5628,6 +5832,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5657,6 +5862,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5669,6 +5875,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5679,6 +5886,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5689,6 +5897,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5724,6 +5933,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5764,6 +5974,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_35_.yml index c37c4a531..70a0a475d 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_30_0_35_.yml @@ -1697,6 +1697,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1709,6 +1710,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1726,6 +1728,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1738,6 +1741,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1757,6 +1761,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1783,6 +1788,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1809,6 +1815,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1825,6 +1832,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1835,6 +1843,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1850,6 +1859,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1861,6 +1871,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1884,6 +1895,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1907,6 +1919,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1921,6 +1934,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1932,6 +1946,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1952,6 +1967,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1967,6 +1983,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1981,6 +1998,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1993,6 +2011,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2009,6 +2028,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2028,6 +2048,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2038,6 +2059,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2063,6 +2085,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2077,6 +2100,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2091,6 +2115,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2102,6 +2127,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2120,6 +2146,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2134,6 +2161,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2169,6 +2197,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2187,6 +2216,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2205,6 +2235,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2223,6 +2254,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2240,6 +2272,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2252,6 +2285,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2272,6 +2306,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2282,6 +2317,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2300,6 +2336,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2310,6 +2347,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2328,6 +2366,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2339,6 +2378,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2353,6 +2393,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2369,6 +2410,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2380,6 +2422,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2392,6 +2435,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2412,6 +2456,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2427,6 +2472,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2482,6 +2528,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2494,6 +2541,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2505,6 +2553,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2520,6 +2569,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2532,6 +2582,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2544,6 +2595,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2556,6 +2608,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2568,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2580,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2592,6 +2647,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2604,6 +2660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2616,6 +2673,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2632,6 +2690,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2644,6 +2703,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2656,6 +2716,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2667,6 +2728,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2689,6 +2751,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2701,6 +2764,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2724,6 +2788,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2747,6 +2812,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2761,6 +2827,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2772,6 +2839,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2792,6 +2860,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2807,6 +2876,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2821,6 +2891,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3252,6 +3323,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3273,6 +3345,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3291,6 +3364,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3308,6 +3382,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3325,6 +3400,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3395,6 +3471,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3413,6 +3490,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3426,6 +3504,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3440,6 +3519,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3455,6 +3535,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3472,6 +3553,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3488,6 +3570,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3508,6 +3591,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3601,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3547,6 +3632,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3575,6 +3661,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3674,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3599,6 +3687,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3615,6 +3704,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3630,6 +3720,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3644,6 +3735,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3660,6 +3752,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3678,6 +3771,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3700,6 +3794,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3718,6 +3813,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3730,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3752,6 +3849,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3770,6 +3868,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3826,6 +3925,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3837,6 +3937,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3861,6 +3962,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3874,6 +3976,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3885,6 +3988,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3901,6 +4005,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3921,6 +4026,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4036,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3960,6 +4067,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3988,6 +4096,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4000,6 +4109,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4012,6 +4122,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4024,6 +4135,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4039,6 +4151,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4054,6 +4167,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4068,6 +4182,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4084,6 +4199,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4102,6 +4218,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4121,6 +4238,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4135,6 +4253,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4151,6 +4270,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4163,6 +4283,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4188,6 +4309,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4225,6 +4347,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4242,6 +4365,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4263,6 +4387,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4291,6 +4416,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4322,6 +4448,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4342,6 +4469,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4373,6 +4501,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4390,6 +4519,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4405,6 +4535,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4418,6 +4549,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4437,6 +4569,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4460,6 +4593,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4482,6 +4616,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4515,6 +4650,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4534,6 +4670,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4554,6 +4691,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4569,6 +4707,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4587,6 +4726,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4605,6 +4745,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4625,6 +4766,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4640,6 +4782,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4651,6 +4794,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4677,6 +4821,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4692,6 +4837,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4708,6 +4854,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4722,6 +4869,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4883,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4750,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -4760,6 +4910,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4784,6 +4935,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4802,6 +4954,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4812,6 +4965,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4830,6 +4984,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4851,6 +5006,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4866,6 +5022,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -4881,6 +5038,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4899,6 +5057,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -4917,6 +5076,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4928,6 +5088,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4939,6 +5100,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4957,6 +5119,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4972,6 +5135,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4984,6 +5148,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5167,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5012,6 +5178,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5027,6 +5194,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5036,6 +5204,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5051,6 +5220,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5060,6 +5230,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5084,6 +5255,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5124,6 +5296,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5146,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5183,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5203,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5215,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5227,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5254,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5277,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5295,6 +5476,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5307,6 +5489,7 @@ tag_info: /fleurOutput/inputData/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -5335,6 +5518,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5363,6 +5547,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5386,6 +5571,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5399,6 +5585,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5410,6 +5597,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5424,6 +5612,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5436,6 +5625,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5451,6 +5641,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5475,6 +5666,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5485,6 +5677,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5497,6 +5690,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5508,6 +5702,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5519,6 +5714,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5538,6 +5734,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5557,6 +5754,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5566,6 +5764,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5585,6 +5784,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5595,6 +5795,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5605,6 +5806,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5615,6 +5817,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5644,6 +5847,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5656,6 +5860,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5666,6 +5871,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5676,6 +5882,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5711,6 +5918,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5751,6 +5959,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_27_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_27_.yml index 52fce41c7..4e2909365 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_27_.yml @@ -1199,6 +1199,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1211,6 +1212,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1228,6 +1230,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1240,6 +1243,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1259,6 +1263,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1285,6 +1290,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1311,6 +1317,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1327,6 +1334,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1337,6 +1345,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1352,6 +1361,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1363,6 +1373,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1386,6 +1397,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1409,6 +1421,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1423,6 +1436,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1434,6 +1448,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1454,6 +1469,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1469,6 +1485,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1483,6 +1500,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1495,6 +1513,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1511,6 +1530,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1530,6 +1550,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1561,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1565,6 +1587,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1579,6 +1602,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1593,6 +1617,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1604,6 +1629,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1622,6 +1648,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1636,6 +1663,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1671,6 +1699,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1689,6 +1718,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1707,6 +1737,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1725,6 +1756,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1742,6 +1774,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1754,6 +1787,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1774,6 +1808,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1784,6 +1819,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1802,6 +1838,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1812,6 +1849,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1830,6 +1868,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -1841,6 +1880,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -1855,6 +1895,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -1871,6 +1912,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1882,6 +1924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -1894,6 +1937,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -1914,6 +1958,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -1929,6 +1974,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -1984,6 +2030,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -1996,6 +2043,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2007,6 +2055,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2022,6 +2071,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2034,6 +2084,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2046,6 +2097,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2058,6 +2110,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2070,6 +2123,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2082,6 +2136,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2094,6 +2149,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2106,6 +2162,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2118,6 +2175,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2134,6 +2192,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2146,6 +2205,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2158,6 +2218,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2169,6 +2230,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2191,6 +2253,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2203,6 +2266,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2226,6 +2290,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2249,6 +2314,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2263,6 +2329,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2274,6 +2341,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2294,6 +2362,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2309,6 +2378,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2323,6 +2393,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2570,6 +2641,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2591,6 +2663,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2608,6 +2681,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2623,6 +2697,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2638,6 +2713,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2692,6 +2768,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2706,6 +2783,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2717,6 +2795,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2730,6 +2809,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2743,6 +2823,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2756,6 +2837,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2772,6 +2854,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2782,6 +2865,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -2802,6 +2886,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -2841,6 +2926,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2851,6 +2937,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -2874,6 +2961,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -2887,6 +2975,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2898,6 +2987,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2911,6 +3001,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +3015,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2937,6 +3029,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2953,6 +3046,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -2964,6 +3058,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -2998,6 +3093,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3017,6 +3113,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3032,6 +3129,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3044,6 +3142,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3059,6 +3158,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3072,6 +3172,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3084,6 +3185,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -3099,6 +3201,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3118,6 +3221,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3137,6 +3241,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3152,6 +3257,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3173,6 +3279,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3188,6 +3295,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3209,6 +3317,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -3233,6 +3342,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3249,6 +3359,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3268,6 +3379,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -3280,6 +3392,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3292,6 +3405,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3311,6 +3425,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3338,6 +3453,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3361,6 +3477,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3388,6 +3505,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3409,6 +3527,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3422,6 +3541,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3432,6 +3552,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3442,6 +3563,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3453,6 +3575,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3471,6 +3594,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3486,6 +3610,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3499,6 +3624,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -3529,6 +3655,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3541,6 +3668,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3557,6 +3685,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -3569,6 +3698,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -3584,6 +3714,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3606,6 +3737,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -3617,6 +3749,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -3638,6 +3771,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -3652,6 +3786,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3798,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -3687,6 +3823,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -3697,6 +3834,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -3709,6 +3847,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -3720,6 +3859,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -3731,6 +3871,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -3750,6 +3891,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -3769,6 +3911,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -3778,6 +3921,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -3797,6 +3941,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -3807,6 +3952,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3963,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3974,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -3856,6 +4004,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -3868,6 +4017,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4028,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -3888,6 +4039,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -3923,6 +4075,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -3963,6 +4116,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_28_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_28_.yml index 56e0deb6d..1cbb7aab3 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_28_.yml @@ -1363,6 +1363,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1375,6 +1376,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1392,6 +1394,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1404,6 +1407,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1423,6 +1427,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1449,6 +1454,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1475,6 +1481,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1491,6 +1498,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1501,6 +1509,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1516,6 +1525,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1527,6 +1537,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1550,6 +1561,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1573,6 +1585,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1587,6 +1600,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1598,6 +1612,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1618,6 +1633,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1633,6 +1649,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1647,6 +1664,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1659,6 +1677,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1675,6 +1694,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1694,6 +1714,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1704,6 +1725,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1729,6 +1751,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1743,6 +1766,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1757,6 +1781,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1768,6 +1793,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1786,6 +1812,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1800,6 +1827,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1835,6 +1863,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1853,6 +1882,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1871,6 +1901,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1889,6 +1920,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1906,6 +1938,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1918,6 +1951,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1938,6 +1972,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1948,6 +1983,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1966,6 +2002,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1976,6 +2013,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -1994,6 +2032,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2005,6 +2044,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2019,6 +2059,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2035,6 +2076,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2046,6 +2088,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2058,6 +2101,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2078,6 +2122,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2093,6 +2138,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2148,6 +2194,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2160,6 +2207,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2171,6 +2219,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2186,6 +2235,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2198,6 +2248,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2210,6 +2261,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2222,6 +2274,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2234,6 +2287,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2246,6 +2300,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2258,6 +2313,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2270,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2282,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2298,6 +2356,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2310,6 +2369,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2322,6 +2382,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2333,6 +2394,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2355,6 +2417,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2367,6 +2430,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2390,6 +2454,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2413,6 +2478,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2427,6 +2493,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2438,6 +2505,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2458,6 +2526,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2473,6 +2542,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2487,6 +2557,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2756,6 +2827,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2777,6 +2849,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2795,6 +2868,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2811,6 +2885,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2825,6 +2900,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2878,6 +2954,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -2893,6 +2970,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -2907,6 +2985,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -2919,6 +2998,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -2933,6 +3013,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -2946,6 +3027,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -2959,6 +3041,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -2972,6 +3055,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -2988,6 +3072,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3002,6 +3087,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3015,6 +3101,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3035,6 +3122,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3080,6 +3168,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3090,6 +3179,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3113,6 +3203,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3126,6 +3217,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3137,6 +3229,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3150,6 +3243,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3163,6 +3257,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3176,6 +3271,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3192,6 +3288,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3206,6 +3303,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3218,6 +3316,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -3231,6 +3330,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3269,6 +3369,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3290,6 +3391,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3305,6 +3407,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3318,6 +3421,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3434,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3345,6 +3450,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3358,6 +3464,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3371,6 +3478,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3387,6 +3495,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3406,6 +3515,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3425,6 +3535,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3440,6 +3551,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3461,6 +3573,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3474,6 +3587,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3491,6 +3605,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3512,6 +3627,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3539,6 +3655,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3553,6 +3670,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3573,6 +3691,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3593,6 +3712,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3607,6 +3727,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3619,6 +3740,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3638,6 +3760,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3666,6 +3789,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3677,6 +3801,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3687,6 +3812,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3706,6 +3832,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3721,6 +3848,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3749,6 +3877,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3760,6 +3889,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3770,6 +3900,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3791,6 +3922,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3804,6 +3936,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3814,6 +3947,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3824,6 +3958,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3835,6 +3970,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3853,6 +3989,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3868,6 +4005,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3880,6 +4018,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4036,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -3906,6 +4046,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3921,6 +4062,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4072,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -3945,6 +4088,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -3954,6 +4098,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -3976,6 +4121,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4015,6 +4161,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4027,6 +4174,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4047,6 +4195,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -4064,6 +4213,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4075,6 +4225,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4087,6 +4238,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4102,6 +4254,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4118,6 +4271,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4137,6 +4291,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4151,6 +4306,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4174,6 +4330,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4187,6 +4344,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -4211,6 +4369,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4222,6 +4381,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -4236,6 +4396,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4247,6 +4408,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4271,6 +4433,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4281,6 +4444,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4293,6 +4457,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4304,6 +4469,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4315,6 +4481,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4334,6 +4501,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4353,6 +4521,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4362,6 +4531,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4381,6 +4551,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4391,6 +4562,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4401,6 +4573,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4411,6 +4584,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4440,6 +4614,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4452,6 +4627,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4638,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4472,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4507,6 +4685,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4547,6 +4726,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_29_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_29_.yml index 0ff76b260..59098575e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_29_.yml @@ -1438,6 +1438,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1450,6 +1451,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1467,6 +1469,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1479,6 +1482,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1498,6 +1502,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1524,6 +1529,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1550,6 +1556,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1566,6 +1573,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1576,6 +1584,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1591,6 +1600,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1602,6 +1612,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1625,6 +1636,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1648,6 +1660,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1662,6 +1675,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1673,6 +1687,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1693,6 +1708,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1708,6 +1724,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1722,6 +1739,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1734,6 +1752,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1750,6 +1769,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1769,6 +1789,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1800,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1804,6 +1826,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1818,6 +1841,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1832,6 +1856,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1843,6 +1868,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1861,6 +1887,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1875,6 +1902,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1910,6 +1938,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1928,6 +1957,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1946,6 +1976,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1964,6 +1995,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1981,6 +2013,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1993,6 +2026,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2013,6 +2047,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2023,6 +2058,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2041,6 +2077,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2051,6 +2088,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2069,6 +2107,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2080,6 +2119,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2094,6 +2134,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2110,6 +2151,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2121,6 +2163,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2133,6 +2176,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2153,6 +2197,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2168,6 +2213,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2223,6 +2269,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2235,6 +2282,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2246,6 +2294,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2261,6 +2310,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2273,6 +2323,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2285,6 +2336,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2297,6 +2349,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2309,6 +2362,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2321,6 +2375,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2333,6 +2388,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2345,6 +2401,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2357,6 +2414,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2373,6 +2431,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2385,6 +2444,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2397,6 +2457,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2408,6 +2469,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2430,6 +2492,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2442,6 +2505,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2465,6 +2529,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2488,6 +2553,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2502,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2513,6 +2580,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2533,6 +2601,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2548,6 +2617,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2562,6 +2632,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2862,6 +2933,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2883,6 +2955,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2902,6 +2975,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2919,6 +2993,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2933,6 +3008,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -2986,6 +3062,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3001,6 +3078,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3015,6 +3093,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3027,6 +3106,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3041,6 +3121,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3054,6 +3135,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3067,6 +3149,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3080,6 +3163,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3096,6 +3180,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3110,6 +3195,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3123,6 +3209,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3143,6 +3230,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3188,6 +3276,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3198,6 +3287,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3221,6 +3311,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3234,6 +3325,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3245,6 +3337,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3258,6 +3351,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3365,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3284,6 +3379,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3300,6 +3396,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3314,6 +3411,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3328,6 +3426,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3344,6 +3443,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3384,6 +3484,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3409,6 +3510,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3428,6 +3530,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3443,6 +3546,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3456,6 +3560,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3468,6 +3573,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3483,6 +3589,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3493,6 +3600,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3614,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3626,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3532,6 +3642,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3545,6 +3656,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3557,6 +3669,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3572,6 +3685,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3585,6 +3699,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3598,6 +3713,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3614,6 +3730,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3627,6 +3744,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3760,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3666,6 +3785,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3696,6 +3816,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3714,6 +3835,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3732,6 +3854,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3755,6 +3878,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3783,6 +3907,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3797,6 +3922,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3814,6 +3940,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3832,6 +3959,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3852,6 +3980,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3866,6 +3995,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4008,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3897,6 +4028,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3925,6 +4057,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3936,6 +4069,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3946,6 +4080,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3965,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -3980,6 +4116,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4008,6 +4145,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4019,6 +4157,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4029,6 +4168,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4050,6 +4190,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4063,6 +4204,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4073,6 +4215,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4083,6 +4226,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4094,6 +4238,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4112,6 +4257,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4127,6 +4273,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4139,6 +4286,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4156,6 +4304,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4165,6 +4314,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4180,6 +4330,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4189,6 +4340,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4204,6 +4356,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4213,6 +4366,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4235,6 +4389,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4274,6 +4429,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4286,6 +4442,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4311,6 +4468,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4333,6 +4491,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4344,6 +4503,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4356,6 +4516,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4371,6 +4532,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4387,6 +4549,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4406,6 +4569,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4420,6 +4584,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4443,6 +4608,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4456,6 +4622,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4467,6 +4634,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4481,6 +4649,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4493,6 +4662,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4508,6 +4678,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4532,6 +4703,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -4543,6 +4715,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -4557,6 +4730,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4571,6 +4745,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4582,6 +4757,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4606,6 +4782,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4616,6 +4793,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4628,6 +4806,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4639,6 +4818,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4650,6 +4830,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4669,6 +4850,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4688,6 +4870,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4697,6 +4880,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4716,6 +4900,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4726,6 +4911,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4736,6 +4922,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4746,6 +4933,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4775,6 +4963,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4787,6 +4976,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4987,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4807,6 +4998,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4842,6 +5034,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4882,6 +5075,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_30_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_30_.yml index 95ada97e1..01eea42fc 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_30_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3439,6 +3540,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3458,6 +3560,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3473,6 +3576,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3486,6 +3590,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3498,6 +3603,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3513,6 +3619,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3523,6 +3630,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3536,6 +3644,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3547,6 +3656,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3562,6 +3672,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3686,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3699,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3602,6 +3715,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3615,6 +3729,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3628,6 +3743,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3644,6 +3760,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3657,6 +3774,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3672,6 +3790,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3696,6 +3815,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3726,6 +3846,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3744,6 +3865,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3762,6 +3884,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3785,6 +3908,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3813,6 +3937,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3827,6 +3952,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3844,6 +3970,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3862,6 +3989,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3882,6 +4010,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3896,6 +4025,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3908,6 +4038,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3927,6 +4058,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3955,6 +4087,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3966,6 +4099,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3976,6 +4110,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3995,6 +4130,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4010,6 +4146,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4038,6 +4175,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4049,6 +4187,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4059,6 +4198,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4080,6 +4220,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4093,6 +4234,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4103,6 +4245,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4113,6 +4256,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4124,6 +4268,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4142,6 +4287,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4157,6 +4303,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4169,6 +4316,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4186,6 +4334,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4195,6 +4344,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4210,6 +4360,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4219,6 +4370,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4234,6 +4386,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4243,6 +4396,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4265,6 +4419,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4304,6 +4459,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4316,6 +4472,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4341,6 +4498,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4363,6 +4521,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4374,6 +4533,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4401,6 +4562,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4417,6 +4579,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4436,6 +4599,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4450,6 +4614,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4473,6 +4638,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4486,6 +4652,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4497,6 +4664,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4511,6 +4679,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4538,6 +4708,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4564,6 +4735,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4579,6 +4751,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4595,6 +4768,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4609,6 +4783,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4620,6 +4795,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4644,6 +4820,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4654,6 +4831,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4677,6 +4856,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4688,6 +4868,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4707,6 +4888,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4726,6 +4908,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4918,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4754,6 +4938,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4764,6 +4949,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4774,6 +4960,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4784,6 +4971,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4813,6 +5001,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4825,6 +5014,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4835,6 +5025,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4845,6 +5036,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4880,6 +5072,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4920,6 +5113,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_31_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_31_.yml index d4b386ee0..12751965c 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_31_.yml @@ -1454,6 +1454,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1466,6 +1467,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1483,6 +1485,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1495,6 +1498,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1514,6 +1518,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1540,6 +1545,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1566,6 +1572,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1582,6 +1589,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1592,6 +1600,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1607,6 +1616,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1618,6 +1628,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1641,6 +1652,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1664,6 +1676,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1678,6 +1691,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1689,6 +1703,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1709,6 +1724,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1724,6 +1740,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1738,6 +1755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1750,6 +1768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1766,6 +1785,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1785,6 +1805,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1795,6 +1816,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1820,6 +1842,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1834,6 +1857,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1848,6 +1872,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1859,6 +1884,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1877,6 +1903,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1891,6 +1918,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1926,6 +1954,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1944,6 +1973,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1962,6 +1992,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1980,6 +2011,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1997,6 +2029,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2009,6 +2042,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2029,6 +2063,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2039,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2057,6 +2093,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2104,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2123,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2135,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2150,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2167,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2179,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2192,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2213,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2229,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2285,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2310,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2326,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2485,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2508,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2521,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2545,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2569,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2529,6 +2596,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2549,6 +2617,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2564,6 +2633,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2578,6 +2648,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2884,6 +2955,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -2905,6 +2977,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +2997,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2941,6 +3015,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2955,6 +3030,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3008,6 +3084,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3023,6 +3100,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3037,6 +3115,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3049,6 +3128,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3063,6 +3143,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3078,6 +3159,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3093,6 +3175,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3106,6 +3189,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3122,6 +3206,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3136,6 +3221,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3149,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3169,6 +3256,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3214,6 +3302,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3224,6 +3313,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3247,6 +3337,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3260,6 +3351,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3379,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3301,6 +3395,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3314,6 +3409,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3426,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3344,6 +3441,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3358,6 +3456,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3374,6 +3473,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3414,6 +3514,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3441,6 +3542,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3460,6 +3562,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3475,6 +3578,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3488,6 +3592,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3500,6 +3605,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3515,6 +3621,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3525,6 +3632,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3538,6 +3646,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3549,6 +3658,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3564,6 +3674,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3577,6 +3688,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3589,6 +3701,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3604,6 +3717,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3614,6 +3728,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3627,6 +3742,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3640,6 +3756,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3656,6 +3773,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3669,6 +3787,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3684,6 +3803,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3708,6 +3828,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -3738,6 +3859,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -3756,6 +3878,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3774,6 +3897,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -3797,6 +3921,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3825,6 +3950,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3839,6 +3965,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3856,6 +3983,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -3874,6 +4002,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3894,6 +4023,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3908,6 +4038,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3920,6 +4051,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3939,6 +4071,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3967,6 +4100,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -3978,6 +4112,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -3988,6 +4123,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4007,6 +4143,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4022,6 +4159,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4050,6 +4188,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4061,6 +4200,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4071,6 +4211,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4092,6 +4233,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4105,6 +4247,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4115,6 +4258,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4125,6 +4269,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4136,6 +4281,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4154,6 +4300,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4169,6 +4316,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4181,6 +4329,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4198,6 +4347,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4207,6 +4357,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4222,6 +4373,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4231,6 +4383,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4246,6 +4399,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4255,6 +4409,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4277,6 +4432,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4316,6 +4472,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4328,6 +4485,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4353,6 +4511,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4375,6 +4534,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4386,6 +4546,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4398,6 +4559,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4413,6 +4575,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4429,6 +4592,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4448,6 +4612,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4462,6 +4627,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4485,6 +4651,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4498,6 +4665,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4509,6 +4677,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4523,6 +4692,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4535,6 +4705,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4550,6 +4721,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4576,6 +4748,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4591,6 +4764,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4607,6 +4781,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4621,6 +4796,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4632,6 +4808,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4656,6 +4833,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4666,6 +4844,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4678,6 +4857,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4689,6 +4869,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4700,6 +4881,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4719,6 +4901,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4738,6 +4921,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4747,6 +4931,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4766,6 +4951,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4776,6 +4962,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4786,6 +4973,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4796,6 +4984,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4825,6 +5014,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4837,6 +5027,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4847,6 +5038,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4857,6 +5049,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4892,6 +5085,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4932,6 +5126,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_32_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_32_.yml index 01314469e..6697dfb92 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_32_.yml @@ -1660,6 +1660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1672,6 +1673,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1689,6 +1691,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1701,6 +1704,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1720,6 +1724,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1746,6 +1751,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1772,6 +1778,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1788,6 +1795,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1798,6 +1806,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1813,6 +1822,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1824,6 +1834,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1847,6 +1858,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1870,6 +1882,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1884,6 +1897,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1895,6 +1909,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1915,6 +1930,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1930,6 +1946,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1944,6 +1961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1956,6 +1974,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1972,6 +1991,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1991,6 +2011,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2001,6 +2022,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2026,6 +2048,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2040,6 +2063,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2054,6 +2078,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2065,6 +2090,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2083,6 +2109,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2097,6 +2124,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2132,6 +2160,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2150,6 +2179,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2168,6 +2198,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2186,6 +2217,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2203,6 +2235,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2215,6 +2248,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2235,6 +2269,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2245,6 +2280,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2263,6 +2299,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2273,6 +2310,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2291,6 +2329,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2302,6 +2341,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2316,6 +2356,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2332,6 +2373,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2343,6 +2385,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2355,6 +2398,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2375,6 +2419,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2390,6 +2435,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2445,6 +2491,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2457,6 +2504,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2468,6 +2516,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2483,6 +2532,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2495,6 +2545,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2507,6 +2558,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2519,6 +2571,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2531,6 +2584,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2543,6 +2597,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2555,6 +2610,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2567,6 +2623,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2579,6 +2636,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2595,6 +2653,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2607,6 +2666,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2619,6 +2679,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2630,6 +2691,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2652,6 +2714,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2664,6 +2727,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2687,6 +2751,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2710,6 +2775,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2724,6 +2790,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2735,6 +2802,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2755,6 +2823,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2770,6 +2839,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2784,6 +2854,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3193,6 +3264,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3214,6 +3286,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3233,6 +3306,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3250,6 +3324,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3267,6 +3342,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3333,6 +3409,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -3350,6 +3427,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3363,6 +3441,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3377,6 +3456,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3391,6 +3471,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -3407,6 +3488,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3503,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3440,6 +3523,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3449,6 +3533,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3479,6 +3564,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3503,6 +3589,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3515,6 +3602,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3531,6 +3619,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3546,6 +3635,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3559,6 +3649,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3575,6 +3666,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3593,6 +3685,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -3610,6 +3703,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3622,6 +3716,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3644,6 +3739,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3666,6 +3762,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3718,6 +3815,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3728,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3751,6 +3850,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3764,6 +3864,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3775,6 +3876,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3789,6 +3891,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3808,6 +3911,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3817,6 +3921,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3847,6 +3952,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3871,6 +3977,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3883,6 +3990,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3899,6 +4007,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3914,6 +4023,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3927,6 +4037,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3943,6 +4054,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3959,6 +4071,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3973,6 +4086,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3989,6 +4103,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4001,6 +4116,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4027,6 +4143,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -4069,6 +4186,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4087,6 +4205,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4097,6 +4216,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4116,6 +4236,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -4140,6 +4261,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4151,6 +4273,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -4166,6 +4289,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -4176,6 +4300,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -4191,6 +4316,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -4204,6 +4330,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4220,6 +4347,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4233,6 +4361,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4249,6 +4378,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4274,6 +4404,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4304,6 +4435,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4324,6 +4456,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4355,6 +4488,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4372,6 +4506,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4387,6 +4522,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4400,6 +4536,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4418,6 +4555,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4439,6 +4577,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4459,6 +4598,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4490,6 +4630,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4525,6 +4666,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4539,6 +4681,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4556,6 +4699,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4574,6 +4718,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4594,6 +4739,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4754,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4618,6 +4765,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4629,6 +4777,7 @@ tag_info: /fleurOutput/inputData/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4649,6 +4798,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4662,6 +4812,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4690,6 +4841,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4701,6 +4853,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4711,6 +4864,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4730,6 +4884,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4744,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4772,6 +4928,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4783,6 +4940,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4793,6 +4951,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4973,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4824,6 +4984,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4839,6 +5000,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4851,6 +5013,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4868,6 +5031,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4877,6 +5041,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4892,6 +5057,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4901,6 +5067,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4916,6 +5083,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4925,6 +5093,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4948,6 +5117,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -4984,6 +5154,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5003,6 +5174,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5015,6 +5187,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5040,6 +5213,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5061,6 +5235,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5073,6 +5248,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5100,6 +5276,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5123,6 +5300,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5139,6 +5317,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5337,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5186,6 +5366,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5209,6 +5390,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5222,6 +5404,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5233,6 +5416,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5247,6 +5431,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5259,6 +5444,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5274,6 +5460,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5300,6 +5487,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5315,6 +5503,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5331,6 +5520,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5345,6 +5535,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5356,6 +5547,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5380,6 +5572,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5390,6 +5583,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5402,6 +5596,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5413,6 +5608,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5424,6 +5620,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5443,6 +5640,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5462,6 +5660,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5670,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5490,6 +5690,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5500,6 +5701,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5712,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5520,6 +5723,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5549,6 +5753,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5561,6 +5766,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5571,6 +5777,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5581,6 +5788,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5616,6 +5824,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5656,6 +5865,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_33_.yml index f2d395144..135519ca8 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_33_.yml @@ -1670,6 +1670,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1682,6 +1683,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1699,6 +1701,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1711,6 +1714,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1730,6 +1734,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1756,6 +1761,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1782,6 +1788,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1798,6 +1805,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1808,6 +1816,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1823,6 +1832,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1834,6 +1844,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1857,6 +1868,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1880,6 +1892,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1894,6 +1907,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1905,6 +1919,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1925,6 +1940,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1940,6 +1956,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1954,6 +1971,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1966,6 +1984,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1982,6 +2001,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2001,6 +2021,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2011,6 +2032,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2036,6 +2058,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2050,6 +2073,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2064,6 +2088,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2075,6 +2100,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2093,6 +2119,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2107,6 +2134,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2142,6 +2170,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2160,6 +2189,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2178,6 +2208,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2196,6 +2227,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2213,6 +2245,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2225,6 +2258,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2245,6 +2279,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2255,6 +2290,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2273,6 +2309,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2283,6 +2320,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2301,6 +2339,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2312,6 +2351,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2326,6 +2366,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2342,6 +2383,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2353,6 +2395,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2365,6 +2408,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2385,6 +2429,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2400,6 +2445,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2455,6 +2501,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2467,6 +2514,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2478,6 +2526,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2493,6 +2542,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2505,6 +2555,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2517,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2529,6 +2581,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2541,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2553,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2565,6 +2620,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2577,6 +2633,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2589,6 +2646,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2605,6 +2663,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2617,6 +2676,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2629,6 +2689,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2640,6 +2701,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2662,6 +2724,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2674,6 +2737,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2697,6 +2761,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2720,6 +2785,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2734,6 +2800,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2745,6 +2812,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2765,6 +2833,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2780,6 +2849,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2794,6 +2864,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3218,6 +3289,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3239,6 +3311,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3330,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3274,6 +3348,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3291,6 +3366,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3361,6 +3437,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3379,6 +3456,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3392,6 +3470,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3406,6 +3485,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3421,6 +3501,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3438,6 +3519,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3453,6 +3535,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3472,6 +3555,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3481,6 +3565,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3511,6 +3596,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3539,6 +3625,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3551,6 +3638,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3563,6 +3651,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3579,6 +3668,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3594,6 +3684,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3608,6 +3699,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3624,6 +3716,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3642,6 +3735,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3664,6 +3758,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3682,6 +3777,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3694,6 +3790,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3716,6 +3813,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3734,6 +3832,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3786,6 +3885,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3796,6 +3896,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3819,6 +3920,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3832,6 +3934,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3843,6 +3946,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3858,6 +3962,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3877,6 +3982,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3886,6 +3992,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3916,6 +4023,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3944,6 +4052,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3956,6 +4065,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3968,6 +4078,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3984,6 +4095,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3999,6 +4111,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4013,6 +4126,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4029,6 +4143,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4047,6 +4162,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4066,6 +4182,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4080,6 +4197,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4096,6 +4214,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4108,6 +4227,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4133,6 +4253,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4170,6 +4291,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4187,6 +4309,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4205,6 +4328,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4230,6 +4354,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4261,6 +4386,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4282,6 +4408,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4314,6 +4441,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4331,6 +4459,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4346,6 +4475,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4359,6 +4489,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4377,6 +4508,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4398,6 +4530,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4419,6 +4552,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4452,6 +4586,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4471,6 +4606,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4491,6 +4627,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4505,6 +4642,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4522,6 +4660,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4540,6 +4679,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4560,6 +4700,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4575,6 +4716,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4586,6 +4728,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4612,6 +4755,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4627,6 +4771,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4643,6 +4788,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4657,6 +4803,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4670,6 +4817,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4685,6 +4833,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4713,6 +4862,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4724,6 +4874,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4734,6 +4885,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4753,6 +4905,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4769,6 +4922,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4787,6 +4941,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4797,6 +4952,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4970,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4834,6 +4991,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4848,6 +5006,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4876,6 +5035,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4887,6 +5047,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4897,6 +5058,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4918,6 +5080,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4929,6 +5092,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4940,6 +5104,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4958,6 +5123,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4973,6 +5139,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4985,6 +5152,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5170,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5011,6 +5180,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5026,6 +5196,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5035,6 +5206,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5050,6 +5222,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5059,6 +5232,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5082,6 +5256,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5122,6 +5297,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5143,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5155,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5180,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5200,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5212,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5224,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5251,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5274,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5290,6 +5474,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5309,6 +5494,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5337,6 +5523,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5360,6 +5547,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5373,6 +5561,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5384,6 +5573,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5398,6 +5588,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5410,6 +5601,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5425,6 +5617,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5642,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5459,6 +5653,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5471,6 +5666,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5482,6 +5678,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5493,6 +5690,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5512,6 +5710,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5531,6 +5730,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5540,6 +5740,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5559,6 +5760,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5569,6 +5771,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5782,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5589,6 +5793,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5618,6 +5823,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5630,6 +5836,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5640,6 +5847,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5650,6 +5858,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5685,6 +5894,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5725,6 +5935,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_34_.yml index 6ead958db..1bb3769e1 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_34_.yml @@ -1693,6 +1693,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1705,6 +1706,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1722,6 +1724,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1734,6 +1737,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1753,6 +1757,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1779,6 +1784,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1805,6 +1811,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1821,6 +1828,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1831,6 +1839,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1846,6 +1855,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1857,6 +1867,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1880,6 +1891,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1903,6 +1915,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1917,6 +1930,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1928,6 +1942,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1948,6 +1963,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1963,6 +1979,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1977,6 +1994,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1989,6 +2007,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2005,6 +2024,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2024,6 +2044,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2034,6 +2055,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2059,6 +2081,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2073,6 +2096,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2087,6 +2111,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2098,6 +2123,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2116,6 +2142,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2130,6 +2157,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2165,6 +2193,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2183,6 +2212,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2201,6 +2231,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2219,6 +2250,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2236,6 +2268,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2248,6 +2281,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2268,6 +2302,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2278,6 +2313,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2296,6 +2332,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2306,6 +2343,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2324,6 +2362,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2335,6 +2374,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2349,6 +2389,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2365,6 +2406,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2376,6 +2418,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2388,6 +2431,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2408,6 +2452,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2423,6 +2468,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2478,6 +2524,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2490,6 +2537,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2501,6 +2549,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2516,6 +2565,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2528,6 +2578,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2540,6 +2591,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2552,6 +2604,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2564,6 +2617,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2576,6 +2630,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2588,6 +2643,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2600,6 +2656,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2612,6 +2669,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2628,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2640,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2652,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2663,6 +2724,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2685,6 +2747,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2697,6 +2760,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2720,6 +2784,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2743,6 +2808,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2757,6 +2823,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2768,6 +2835,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2788,6 +2856,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2803,6 +2872,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2817,6 +2887,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3243,6 +3314,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3264,6 +3336,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3282,6 +3355,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3299,6 +3373,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3316,6 +3391,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3386,6 +3462,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3404,6 +3481,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3417,6 +3495,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3431,6 +3510,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3446,6 +3526,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3463,6 +3544,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3478,6 +3560,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3497,6 +3580,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3506,6 +3590,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3536,6 +3621,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3564,6 +3650,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3576,6 +3663,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3588,6 +3676,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3604,6 +3693,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3619,6 +3709,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3633,6 +3724,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3649,6 +3741,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3667,6 +3760,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3689,6 +3783,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3707,6 +3802,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3719,6 +3815,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3741,6 +3838,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3759,6 +3857,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3811,6 +3910,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3822,6 +3922,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3846,6 +3947,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3859,6 +3961,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3870,6 +3973,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3885,6 +3989,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3904,6 +4009,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3913,6 +4019,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3943,6 +4050,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3971,6 +4079,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3983,6 +4092,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3995,6 +4105,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4011,6 +4122,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4026,6 +4138,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4040,6 +4153,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4056,6 +4170,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4074,6 +4189,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4093,6 +4209,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4107,6 +4224,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4123,6 +4241,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4135,6 +4254,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4160,6 +4280,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4197,6 +4318,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4214,6 +4336,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4233,6 +4356,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4259,6 +4383,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4290,6 +4415,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4311,6 +4437,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4343,6 +4470,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4360,6 +4488,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4375,6 +4504,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4388,6 +4518,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4407,6 +4538,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4429,6 +4561,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4450,6 +4583,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4483,6 +4617,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4502,6 +4637,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4522,6 +4658,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4537,6 +4674,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4555,6 +4693,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4573,6 +4712,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4593,6 +4733,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4608,6 +4749,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4619,6 +4761,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4645,6 +4788,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4660,6 +4804,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4676,6 +4821,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4690,6 +4836,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4703,6 +4850,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4718,6 +4866,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4746,6 +4895,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4757,6 +4907,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4767,6 +4918,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4786,6 +4938,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4802,6 +4955,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4820,6 +4974,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4830,6 +4985,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4848,6 +5004,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4869,6 +5026,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4883,6 +5041,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4911,6 +5070,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4922,6 +5082,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4932,6 +5093,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4953,6 +5115,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4964,6 +5127,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4975,6 +5139,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4993,6 +5158,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5008,6 +5174,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5020,6 +5187,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5038,6 +5206,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5048,6 +5217,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5063,6 +5233,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5072,6 +5243,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5087,6 +5259,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5096,6 +5269,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5119,6 +5293,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5160,6 +5335,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5182,6 +5358,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5194,6 +5371,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5219,6 +5397,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5239,6 +5418,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5251,6 +5431,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5263,6 +5444,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5290,6 +5472,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5313,6 +5496,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5329,6 +5513,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5348,6 +5533,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5376,6 +5562,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5399,6 +5586,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5412,6 +5600,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5423,6 +5612,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5437,6 +5627,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5449,6 +5640,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5464,6 +5656,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5488,6 +5681,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5498,6 +5692,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5510,6 +5705,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5521,6 +5717,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5532,6 +5729,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5551,6 +5749,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5570,6 +5769,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5579,6 +5779,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5598,6 +5799,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5608,6 +5810,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5618,6 +5821,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5628,6 +5832,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5657,6 +5862,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5669,6 +5875,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5679,6 +5886,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5689,6 +5897,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5724,6 +5933,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5764,6 +5974,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_35_.yml index 19f779427..8c53ccb23 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_31_0_35_.yml @@ -1697,6 +1697,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1709,6 +1710,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null optional_attribs: {} @@ -1726,6 +1728,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1738,6 +1741,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1757,6 +1761,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1783,6 +1788,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1809,6 +1815,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1825,6 +1832,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1835,6 +1843,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1850,6 +1859,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1861,6 +1871,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1884,6 +1895,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1907,6 +1919,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1921,6 +1934,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1932,6 +1946,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -1952,6 +1967,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1967,6 +1983,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1981,6 +1998,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1993,6 +2011,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2009,6 +2028,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2028,6 +2048,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2038,6 +2059,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2063,6 +2085,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2077,6 +2100,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2091,6 +2115,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2102,6 +2127,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2120,6 +2146,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2134,6 +2161,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2169,6 +2197,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2187,6 +2216,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2205,6 +2235,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2223,6 +2254,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2240,6 +2272,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2252,6 +2285,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2272,6 +2306,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2282,6 +2317,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2300,6 +2336,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2310,6 +2347,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2328,6 +2366,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2339,6 +2378,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2353,6 +2393,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2369,6 +2410,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2380,6 +2422,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2392,6 +2435,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2412,6 +2456,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2427,6 +2472,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2482,6 +2528,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2494,6 +2541,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2505,6 +2553,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2520,6 +2569,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2532,6 +2582,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2544,6 +2595,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2556,6 +2608,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2568,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2580,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2592,6 +2647,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2604,6 +2660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2616,6 +2673,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2632,6 +2690,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2644,6 +2703,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2656,6 +2716,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2667,6 +2728,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2689,6 +2751,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2701,6 +2764,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2724,6 +2788,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2747,6 +2812,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2761,6 +2827,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2772,6 +2839,7 @@ iteration_tag_info: attribs: !!set spin: null complex: !!set {} + name: mtCharges optional: !!set mtCharge: null optional_attribs: @@ -2792,6 +2860,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2807,6 +2876,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2821,6 +2891,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3252,6 +3323,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set endDateAndTime: null inputData: null @@ -3273,6 +3345,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3291,6 +3364,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3308,6 +3382,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3325,6 +3400,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3395,6 +3471,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3413,6 +3490,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3426,6 +3504,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3440,6 +3519,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3455,6 +3535,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3472,6 +3553,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3488,6 +3570,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3508,6 +3591,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3517,6 +3601,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3547,6 +3632,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3575,6 +3661,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3587,6 +3674,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3599,6 +3687,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3615,6 +3704,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3630,6 +3720,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3644,6 +3735,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3660,6 +3752,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3678,6 +3771,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3700,6 +3794,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -3718,6 +3813,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3730,6 +3826,7 @@ tag_info: /fleurOutput/inputData/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3752,6 +3849,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3770,6 +3868,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -3826,6 +3925,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3837,6 +3937,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3861,6 +3962,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3874,6 +3976,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3885,6 +3988,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3901,6 +4005,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3921,6 +4026,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3930,6 +4036,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3960,6 +4067,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3988,6 +4096,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4000,6 +4109,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4012,6 +4122,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4024,6 +4135,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4039,6 +4151,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4054,6 +4167,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4068,6 +4182,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4084,6 +4199,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4102,6 +4218,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4121,6 +4238,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4135,6 +4253,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4151,6 +4270,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4163,6 +4283,7 @@ tag_info: /fleurOutput/inputData/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4188,6 +4309,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4225,6 +4347,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4242,6 +4365,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4263,6 +4387,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4291,6 +4416,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4322,6 +4448,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4342,6 +4469,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4373,6 +4501,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4390,6 +4519,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4405,6 +4535,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4418,6 +4549,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4437,6 +4569,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4460,6 +4593,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4482,6 +4616,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4515,6 +4650,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4534,6 +4670,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4554,6 +4691,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4569,6 +4707,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4587,6 +4726,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4605,6 +4745,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4625,6 +4766,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4640,6 +4782,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4651,6 +4794,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4677,6 +4821,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4692,6 +4837,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4708,6 +4854,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4722,6 +4869,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4735,6 +4883,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4750,6 +4899,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -4760,6 +4910,7 @@ tag_info: /fleurOutput/inputData/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4784,6 +4935,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4802,6 +4954,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4812,6 +4965,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4830,6 +4984,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -4851,6 +5006,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4866,6 +5022,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -4881,6 +5038,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4899,6 +5057,7 @@ tag_info: /fleurOutput/inputData/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -4917,6 +5076,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4928,6 +5088,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4939,6 +5100,7 @@ tag_info: /fleurOutput/inputData/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4957,6 +5119,7 @@ tag_info: /fleurOutput/inputData/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4972,6 +5135,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4984,6 +5148,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5002,6 +5167,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5012,6 +5178,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5027,6 +5194,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5036,6 +5204,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5051,6 +5220,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5060,6 +5230,7 @@ tag_info: /fleurOutput/inputData/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5084,6 +5255,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5124,6 +5296,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5146,6 +5319,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5332,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5183,6 +5358,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5203,6 +5379,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5215,6 +5392,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5227,6 +5405,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5254,6 +5433,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5277,6 +5457,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5295,6 +5476,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5307,6 +5489,7 @@ tag_info: /fleurOutput/inputData/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -5335,6 +5518,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5363,6 +5547,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5386,6 +5571,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5399,6 +5585,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5410,6 +5597,7 @@ tag_info: /fleurOutput/inputData/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5424,6 +5612,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5436,6 +5625,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5451,6 +5641,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5475,6 +5666,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5485,6 +5677,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5497,6 +5690,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5508,6 +5702,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5519,6 +5714,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5538,6 +5734,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5557,6 +5754,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5566,6 +5764,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5585,6 +5784,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5595,6 +5795,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5605,6 +5806,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5615,6 +5817,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5644,6 +5847,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5656,6 +5860,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5666,6 +5871,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5676,6 +5882,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5711,6 +5918,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5751,6 +5959,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_27_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_27_.yml index 8cd583ca4..fd3000b71 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_27_.yml @@ -1262,6 +1262,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1274,6 +1275,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1299,6 +1301,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1315,6 +1318,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1330,6 +1334,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1341,6 +1346,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1360,6 +1366,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1390,6 +1397,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1420,6 +1428,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1436,6 +1445,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1446,6 +1456,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1461,6 +1472,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1472,6 +1484,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1495,6 +1508,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1518,6 +1532,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1532,6 +1547,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1544,6 +1560,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1567,6 +1584,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1577,6 +1595,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1593,6 +1612,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1605,6 +1625,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1620,6 +1641,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1634,6 +1656,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1646,6 +1669,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1662,6 +1686,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1681,6 +1706,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1691,6 +1717,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1716,6 +1743,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1730,6 +1758,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1744,6 +1773,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1755,6 +1785,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1773,6 +1804,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1787,6 +1819,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1822,6 +1855,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1840,6 +1874,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1858,6 +1893,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1876,6 +1912,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1893,6 +1930,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1905,6 +1943,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1925,6 +1964,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1934,6 +1974,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -1949,6 +1990,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -1959,6 +2001,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -1977,6 +2020,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -1986,6 +2030,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2004,6 +2049,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2013,6 +2059,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2030,6 +2077,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2040,6 +2088,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2058,6 +2107,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2069,6 +2119,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2083,6 +2134,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2099,6 +2151,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2108,6 +2161,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2126,6 +2180,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2137,6 +2192,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2149,6 +2205,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2169,6 +2226,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2184,6 +2242,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2239,6 +2298,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2251,6 +2311,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2262,6 +2323,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2277,6 +2339,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2289,6 +2352,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2301,6 +2365,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2313,6 +2378,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2325,6 +2391,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2337,6 +2404,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2349,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2361,6 +2430,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2373,6 +2443,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2389,6 +2460,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2401,6 +2473,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2413,6 +2486,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2424,6 +2498,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2446,6 +2521,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2458,6 +2534,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2481,6 +2558,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2504,6 +2582,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2518,6 +2597,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2530,6 +2610,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2553,6 +2634,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2563,6 +2645,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2579,6 +2662,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2591,6 +2675,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2606,6 +2691,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2620,6 +2706,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2891,6 +2978,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -2912,6 +3000,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -2924,6 +3013,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2941,6 +3031,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2956,6 +3047,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -2971,6 +3063,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3025,6 +3118,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3039,6 +3133,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3050,6 +3145,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3063,6 +3159,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3076,6 +3173,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3089,6 +3187,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3105,6 +3204,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -3115,6 +3215,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3135,6 +3236,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3174,6 +3276,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3184,6 +3287,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3207,6 +3311,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3220,6 +3325,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3231,6 +3337,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3244,6 +3351,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3365,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3270,6 +3379,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3286,6 +3396,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -3297,6 +3408,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3331,6 +3443,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3350,6 +3463,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3365,6 +3479,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3377,6 +3492,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3392,6 +3508,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3405,6 +3522,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3417,6 +3535,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -3432,6 +3551,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3451,6 +3571,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3470,6 +3591,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3485,6 +3607,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3506,6 +3629,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3521,6 +3645,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3542,6 +3667,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -3566,6 +3692,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3582,6 +3709,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3601,6 +3729,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -3613,6 +3742,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3625,6 +3755,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3644,6 +3775,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3671,6 +3803,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3694,6 +3827,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3721,6 +3855,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3742,6 +3877,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3755,6 +3891,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3765,6 +3902,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3775,6 +3913,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3786,6 +3925,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3804,6 +3944,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3819,6 +3960,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3832,6 +3974,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -3862,6 +4005,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3874,6 +4018,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3890,6 +4035,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -3902,6 +4048,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -3917,6 +4064,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3939,6 +4087,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -3950,6 +4099,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -3971,6 +4121,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -3985,6 +4136,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -3996,6 +4148,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4020,6 +4173,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4030,6 +4184,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4042,6 +4197,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4053,6 +4209,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4064,6 +4221,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4083,6 +4241,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4102,6 +4261,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4111,6 +4271,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4130,6 +4291,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4140,6 +4302,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4150,6 +4313,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4160,6 +4324,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4189,6 +4354,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4201,6 +4367,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4211,6 +4378,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4221,6 +4389,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4260,6 +4429,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4304,6 +4474,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_28_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_28_.yml index 457f679ff..909cd2869 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_28_.yml @@ -1426,6 +1426,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1438,6 +1439,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1463,6 +1465,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1479,6 +1482,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1494,6 +1498,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1505,6 +1510,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1524,6 +1530,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1554,6 +1561,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1584,6 +1592,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1600,6 +1609,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1610,6 +1620,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1625,6 +1636,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1636,6 +1648,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1659,6 +1672,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1682,6 +1696,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1696,6 +1711,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1708,6 +1724,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1731,6 +1748,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1741,6 +1759,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1757,6 +1776,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1769,6 +1789,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1784,6 +1805,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1798,6 +1820,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1810,6 +1833,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1826,6 +1850,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1845,6 +1870,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1855,6 +1881,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1880,6 +1907,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1894,6 +1922,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1908,6 +1937,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1919,6 +1949,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1937,6 +1968,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1951,6 +1983,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1986,6 +2019,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2004,6 +2038,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2022,6 +2057,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2040,6 +2076,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2057,6 +2094,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2069,6 +2107,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2089,6 +2128,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2098,6 +2138,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2113,6 +2154,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2123,6 +2165,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2141,6 +2184,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2150,6 +2194,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2168,6 +2213,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2177,6 +2223,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2194,6 +2241,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2204,6 +2252,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2222,6 +2271,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2233,6 +2283,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2247,6 +2298,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2263,6 +2315,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2272,6 +2325,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2290,6 +2344,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2301,6 +2356,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2313,6 +2369,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2333,6 +2390,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2348,6 +2406,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2403,6 +2462,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2415,6 +2475,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2426,6 +2487,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2441,6 +2503,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2453,6 +2516,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2465,6 +2529,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2477,6 +2542,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2489,6 +2555,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2501,6 +2568,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2513,6 +2581,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2525,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2537,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2553,6 +2624,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2565,6 +2637,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2577,6 +2650,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2588,6 +2662,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2610,6 +2685,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2622,6 +2698,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2645,6 +2722,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2668,6 +2746,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2682,6 +2761,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2694,6 +2774,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2717,6 +2798,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2727,6 +2809,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2743,6 +2826,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2755,6 +2839,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2770,6 +2855,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2784,6 +2870,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3077,6 +3164,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3098,6 +3186,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3110,6 +3199,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3128,6 +3218,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3144,6 +3235,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3158,6 +3250,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3211,6 +3304,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3226,6 +3320,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3240,6 +3335,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3252,6 +3348,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3266,6 +3363,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3279,6 +3377,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3292,6 +3391,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3305,6 +3405,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3321,6 +3422,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3335,6 +3437,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3348,6 +3451,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3368,6 +3472,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3413,6 +3518,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3423,6 +3529,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3446,6 +3553,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3459,6 +3567,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3470,6 +3579,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3483,6 +3593,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3496,6 +3607,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3509,6 +3621,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3525,6 +3638,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3539,6 +3653,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3551,6 +3666,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -3564,6 +3680,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3602,6 +3719,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3623,6 +3741,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3638,6 +3757,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3651,6 +3771,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3784,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3678,6 +3800,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3691,6 +3814,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3704,6 +3828,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3720,6 +3845,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3739,6 +3865,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3758,6 +3885,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3773,6 +3901,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3794,6 +3923,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3807,6 +3937,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3824,6 +3955,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3845,6 +3977,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3872,6 +4005,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3886,6 +4020,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3906,6 +4041,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3926,6 +4062,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3940,6 +4077,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3952,6 +4090,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3971,6 +4110,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3999,6 +4139,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4010,6 +4151,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4020,6 +4162,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4039,6 +4182,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4054,6 +4198,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4082,6 +4227,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4093,6 +4239,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4103,6 +4250,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4124,6 +4272,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4137,6 +4286,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4147,6 +4297,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4157,6 +4308,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4168,6 +4320,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4186,6 +4339,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4201,6 +4355,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4213,6 +4368,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4230,6 +4386,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4239,6 +4396,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4254,6 +4412,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4263,6 +4422,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4278,6 +4438,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4287,6 +4448,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4309,6 +4471,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4348,6 +4511,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4360,6 +4524,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4380,6 +4545,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -4397,6 +4563,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4408,6 +4575,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4420,6 +4588,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4435,6 +4604,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4451,6 +4621,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4470,6 +4641,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4484,6 +4656,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4507,6 +4680,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4520,6 +4694,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -4544,6 +4719,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4555,6 +4731,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -4569,6 +4746,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4580,6 +4758,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4604,6 +4783,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4614,6 +4794,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4626,6 +4807,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4637,6 +4819,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4648,6 +4831,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4667,6 +4851,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4686,6 +4871,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4695,6 +4881,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4714,6 +4901,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4724,6 +4912,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4734,6 +4923,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4744,6 +4934,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4773,6 +4964,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4785,6 +4977,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4795,6 +4988,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4805,6 +4999,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4844,6 +5039,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4888,6 +5084,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_29_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_29_.yml index bd51b8d3d..d1b19edd1 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_29_.yml @@ -1501,6 +1501,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1513,6 +1514,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1538,6 +1540,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1554,6 +1557,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1569,6 +1573,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1580,6 +1585,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1599,6 +1605,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1629,6 +1636,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1659,6 +1667,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1675,6 +1684,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1685,6 +1695,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1700,6 +1711,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1711,6 +1723,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1734,6 +1747,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1757,6 +1771,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1771,6 +1786,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1783,6 +1799,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1806,6 +1823,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1816,6 +1834,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1832,6 +1851,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1844,6 +1864,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1859,6 +1880,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1873,6 +1895,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1885,6 +1908,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1901,6 +1925,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1920,6 +1945,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1930,6 +1956,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1955,6 +1982,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1969,6 +1997,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1983,6 +2012,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1994,6 +2024,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2012,6 +2043,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2026,6 +2058,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2061,6 +2094,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2079,6 +2113,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2097,6 +2132,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2115,6 +2151,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2132,6 +2169,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2144,6 +2182,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2164,6 +2203,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2173,6 +2213,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2188,6 +2229,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2198,6 +2240,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2216,6 +2259,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2225,6 +2269,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2243,6 +2288,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2252,6 +2298,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2269,6 +2316,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2279,6 +2327,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2297,6 +2346,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2308,6 +2358,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2322,6 +2373,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2338,6 +2390,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2347,6 +2400,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2365,6 +2419,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2376,6 +2431,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2388,6 +2444,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2408,6 +2465,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2423,6 +2481,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2478,6 +2537,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2490,6 +2550,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2501,6 +2562,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2516,6 +2578,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2528,6 +2591,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2540,6 +2604,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2552,6 +2617,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2564,6 +2630,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2576,6 +2643,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2588,6 +2656,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2600,6 +2669,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2612,6 +2682,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2628,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2640,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2652,6 +2725,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2663,6 +2737,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2685,6 +2760,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2697,6 +2773,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2720,6 +2797,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2743,6 +2821,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2757,6 +2836,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2769,6 +2849,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2792,6 +2873,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2802,6 +2884,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2818,6 +2901,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2830,6 +2914,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2845,6 +2930,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2859,6 +2945,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3183,6 +3270,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3204,6 +3292,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3216,6 +3305,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3235,6 +3325,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3252,6 +3343,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3266,6 +3358,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3319,6 +3412,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3334,6 +3428,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3348,6 +3443,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3360,6 +3456,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3374,6 +3471,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3387,6 +3485,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3400,6 +3499,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3413,6 +3513,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3429,6 +3530,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3443,6 +3545,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3456,6 +3559,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3476,6 +3580,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3521,6 +3626,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3531,6 +3637,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3554,6 +3661,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3567,6 +3675,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3578,6 +3687,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3591,6 +3701,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3604,6 +3715,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3617,6 +3729,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3633,6 +3746,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3647,6 +3761,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3661,6 +3776,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3677,6 +3793,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3717,6 +3834,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3742,6 +3860,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3761,6 +3880,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3776,6 +3896,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3789,6 +3910,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3801,6 +3923,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3816,6 +3939,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3826,6 +3950,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3839,6 +3964,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3850,6 +3976,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3865,6 +3992,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3878,6 +4006,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3890,6 +4019,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3905,6 +4035,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3918,6 +4049,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3931,6 +4063,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3947,6 +4080,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3960,6 +4094,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3975,6 +4110,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3999,6 +4135,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4029,6 +4166,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4047,6 +4185,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4065,6 +4204,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4088,6 +4228,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4116,6 +4257,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4130,6 +4272,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4147,6 +4290,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4165,6 +4309,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4185,6 +4330,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4199,6 +4345,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4211,6 +4358,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4230,6 +4378,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4258,6 +4407,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4269,6 +4419,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4279,6 +4430,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4298,6 +4450,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4313,6 +4466,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4341,6 +4495,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4352,6 +4507,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4362,6 +4518,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4383,6 +4540,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4396,6 +4554,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4406,6 +4565,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4416,6 +4576,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4427,6 +4588,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4445,6 +4607,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4460,6 +4623,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4472,6 +4636,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4489,6 +4654,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4498,6 +4664,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4513,6 +4680,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4522,6 +4690,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4537,6 +4706,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4546,6 +4716,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4568,6 +4739,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4607,6 +4779,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4619,6 +4792,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4644,6 +4818,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4666,6 +4841,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4677,6 +4853,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4689,6 +4866,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4704,6 +4882,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4720,6 +4899,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4739,6 +4919,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4753,6 +4934,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4776,6 +4958,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4789,6 +4972,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4800,6 +4984,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4814,6 +4999,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4826,6 +5012,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4841,6 +5028,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4865,6 +5053,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -4876,6 +5065,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -4890,6 +5080,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4904,6 +5095,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4915,6 +5107,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4939,6 +5132,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4949,6 +5143,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4961,6 +5156,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4972,6 +5168,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4983,6 +5180,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5002,6 +5200,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5021,6 +5220,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5030,6 +5230,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5049,6 +5250,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5059,6 +5261,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5069,6 +5272,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5079,6 +5283,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5108,6 +5313,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5120,6 +5326,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5130,6 +5337,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5140,6 +5348,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5179,6 +5388,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5223,6 +5433,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_30_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_30_.yml index 3383d68d1..3cb3edc0e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_30_.yml @@ -1517,6 +1517,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1529,6 +1530,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1554,6 +1556,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1570,6 +1573,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1585,6 +1589,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1596,6 +1601,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1615,6 +1621,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1645,6 +1652,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1675,6 +1683,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1691,6 +1700,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1701,6 +1711,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1716,6 +1727,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1727,6 +1739,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1750,6 +1763,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1773,6 +1787,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1787,6 +1802,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1799,6 +1815,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1822,6 +1839,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1832,6 +1850,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1848,6 +1867,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1860,6 +1880,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1875,6 +1896,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1889,6 +1911,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1901,6 +1924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1917,6 +1941,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1936,6 +1961,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1946,6 +1972,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1971,6 +1998,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1985,6 +2013,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1999,6 +2028,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2010,6 +2040,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2028,6 +2059,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2042,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2077,6 +2110,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2095,6 +2129,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2113,6 +2148,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2131,6 +2167,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2148,6 +2185,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2160,6 +2198,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2180,6 +2219,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2189,6 +2229,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2204,6 +2245,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2214,6 +2256,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2232,6 +2275,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2241,6 +2285,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2259,6 +2304,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2268,6 +2314,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2285,6 +2332,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2295,6 +2343,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2313,6 +2362,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2324,6 +2374,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2338,6 +2389,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2354,6 +2406,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2363,6 +2416,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2381,6 +2435,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2392,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2404,6 +2460,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2424,6 +2481,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2439,6 +2497,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2494,6 +2553,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2506,6 +2566,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2517,6 +2578,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2532,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2544,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2556,6 +2620,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2568,6 +2633,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2580,6 +2646,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2592,6 +2659,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2604,6 +2672,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2616,6 +2685,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2628,6 +2698,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2644,6 +2715,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2656,6 +2728,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2668,6 +2741,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2679,6 +2753,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2701,6 +2776,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2713,6 +2789,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2736,6 +2813,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2759,6 +2837,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2773,6 +2852,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2785,6 +2865,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2808,6 +2889,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2818,6 +2900,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2834,6 +2917,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2846,6 +2930,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2861,6 +2946,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2875,6 +2961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3205,6 +3292,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3226,6 +3314,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3238,6 +3327,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3347,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3274,6 +3365,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3288,6 +3380,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3341,6 +3434,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3356,6 +3450,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3370,6 +3465,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3382,6 +3478,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3396,6 +3493,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3411,6 +3509,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3426,6 +3525,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3439,6 +3539,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3455,6 +3556,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3469,6 +3571,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3482,6 +3585,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3502,6 +3606,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3547,6 +3652,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3557,6 +3663,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3580,6 +3687,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3593,6 +3701,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3604,6 +3713,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3619,6 +3729,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3634,6 +3745,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3647,6 +3759,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3776,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3677,6 +3791,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3691,6 +3806,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3707,6 +3823,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3747,6 +3864,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3772,6 +3890,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3791,6 +3910,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3806,6 +3926,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3819,6 +3940,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3831,6 +3953,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3846,6 +3969,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3856,6 +3980,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3869,6 +3994,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3880,6 +4006,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3895,6 +4022,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3908,6 +4036,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3920,6 +4049,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3935,6 +4065,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3948,6 +4079,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3961,6 +4093,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3977,6 +4110,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3990,6 +4124,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4005,6 +4140,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4029,6 +4165,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4059,6 +4196,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4077,6 +4215,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4095,6 +4234,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4118,6 +4258,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4146,6 +4287,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4160,6 +4302,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4177,6 +4320,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4195,6 +4339,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4215,6 +4360,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4229,6 +4375,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4241,6 +4388,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4260,6 +4408,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4288,6 +4437,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4299,6 +4449,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4309,6 +4460,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4328,6 +4480,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4343,6 +4496,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4371,6 +4525,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4382,6 +4537,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4392,6 +4548,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4413,6 +4570,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4426,6 +4584,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4436,6 +4595,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4446,6 +4606,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4457,6 +4618,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4475,6 +4637,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4490,6 +4653,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4502,6 +4666,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4519,6 +4684,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4528,6 +4694,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4543,6 +4710,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4552,6 +4720,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4567,6 +4736,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4576,6 +4746,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4598,6 +4769,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4637,6 +4809,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4649,6 +4822,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4674,6 +4848,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4696,6 +4871,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4707,6 +4883,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4719,6 +4896,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4734,6 +4912,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4750,6 +4929,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4769,6 +4949,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4783,6 +4964,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4806,6 +4988,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4819,6 +5002,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4830,6 +5014,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4844,6 +5029,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4856,6 +5042,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4871,6 +5058,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4897,6 +5085,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4912,6 +5101,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4928,6 +5118,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4942,6 +5133,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4953,6 +5145,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4977,6 +5170,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4987,6 +5181,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4999,6 +5194,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5010,6 +5206,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5021,6 +5218,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5040,6 +5238,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5059,6 +5258,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5068,6 +5268,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5087,6 +5288,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5097,6 +5299,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5107,6 +5310,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5117,6 +5321,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5146,6 +5351,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5158,6 +5364,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5168,6 +5375,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5178,6 +5386,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5217,6 +5426,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5261,6 +5471,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_31_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_31_.yml index 845b74c31..621469bc2 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_31_.yml @@ -1517,6 +1517,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1529,6 +1530,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1554,6 +1556,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1570,6 +1573,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1585,6 +1589,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1596,6 +1601,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1615,6 +1621,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1645,6 +1652,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1675,6 +1683,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1691,6 +1700,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1701,6 +1711,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1716,6 +1727,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1727,6 +1739,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1750,6 +1763,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1773,6 +1787,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1787,6 +1802,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1799,6 +1815,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1822,6 +1839,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1832,6 +1850,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1848,6 +1867,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1860,6 +1880,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1875,6 +1896,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1889,6 +1911,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1901,6 +1924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1917,6 +1941,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1936,6 +1961,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1946,6 +1972,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1971,6 +1998,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1985,6 +2013,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1999,6 +2028,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2010,6 +2040,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2028,6 +2059,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2042,6 +2074,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2077,6 +2110,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2095,6 +2129,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2113,6 +2148,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2131,6 +2167,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2148,6 +2185,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2160,6 +2198,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2180,6 +2219,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2189,6 +2229,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2204,6 +2245,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2214,6 +2256,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2232,6 +2275,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2241,6 +2285,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2259,6 +2304,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2268,6 +2314,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2285,6 +2332,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2295,6 +2343,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2313,6 +2362,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2324,6 +2374,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2338,6 +2389,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2354,6 +2406,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2363,6 +2416,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2381,6 +2435,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2392,6 +2447,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2404,6 +2460,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2424,6 +2481,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2439,6 +2497,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2494,6 +2553,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2506,6 +2566,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2517,6 +2578,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2532,6 +2594,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2544,6 +2607,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2556,6 +2620,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2568,6 +2633,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2580,6 +2646,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2592,6 +2659,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2604,6 +2672,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2616,6 +2685,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2628,6 +2698,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2644,6 +2715,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2656,6 +2728,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2668,6 +2741,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2679,6 +2753,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2701,6 +2776,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2713,6 +2789,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2736,6 +2813,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2759,6 +2837,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2773,6 +2852,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2785,6 +2865,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2808,6 +2889,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2818,6 +2900,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2834,6 +2917,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2846,6 +2930,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2861,6 +2946,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2875,6 +2961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3205,6 +3292,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3226,6 +3314,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3238,6 +3327,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3257,6 +3347,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3274,6 +3365,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3288,6 +3380,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3341,6 +3434,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3356,6 +3450,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3370,6 +3465,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3382,6 +3478,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3396,6 +3493,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3411,6 +3509,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3426,6 +3525,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3439,6 +3539,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3455,6 +3556,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3469,6 +3571,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3482,6 +3585,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3502,6 +3606,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3547,6 +3652,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3557,6 +3663,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3580,6 +3687,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3593,6 +3701,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3604,6 +3713,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3619,6 +3729,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3634,6 +3745,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3647,6 +3759,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3663,6 +3776,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3677,6 +3791,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3691,6 +3806,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3707,6 +3823,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3747,6 +3864,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3774,6 +3892,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3793,6 +3912,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3808,6 +3928,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3821,6 +3942,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3833,6 +3955,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3848,6 +3971,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3858,6 +3982,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3871,6 +3996,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3882,6 +4008,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3897,6 +4024,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3910,6 +4038,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3922,6 +4051,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3937,6 +4067,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3947,6 +4078,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3960,6 +4092,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3973,6 +4106,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3989,6 +4123,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4002,6 +4137,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4017,6 +4153,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4041,6 +4178,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4071,6 +4209,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4089,6 +4228,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4107,6 +4247,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4130,6 +4271,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4158,6 +4300,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4172,6 +4315,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4189,6 +4333,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4207,6 +4352,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4227,6 +4373,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4241,6 +4388,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4253,6 +4401,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4272,6 +4421,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4300,6 +4450,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4311,6 +4462,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4321,6 +4473,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4340,6 +4493,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4355,6 +4509,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4383,6 +4538,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4394,6 +4550,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4404,6 +4561,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4425,6 +4583,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4438,6 +4597,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4448,6 +4608,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4458,6 +4619,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4469,6 +4631,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4487,6 +4650,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4502,6 +4666,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4514,6 +4679,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4531,6 +4697,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4540,6 +4707,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4555,6 +4723,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4564,6 +4733,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4579,6 +4749,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4588,6 +4759,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4610,6 +4782,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4649,6 +4822,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4661,6 +4835,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4686,6 +4861,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4708,6 +4884,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4719,6 +4896,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4731,6 +4909,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4746,6 +4925,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4762,6 +4942,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4781,6 +4962,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4795,6 +4977,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4818,6 +5001,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4831,6 +5015,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4842,6 +5027,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4856,6 +5042,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4868,6 +5055,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4883,6 +5071,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4909,6 +5098,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4924,6 +5114,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4940,6 +5131,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4954,6 +5146,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4965,6 +5158,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4989,6 +5183,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4999,6 +5194,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5011,6 +5207,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5022,6 +5219,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5033,6 +5231,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5052,6 +5251,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5071,6 +5271,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5080,6 +5281,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5099,6 +5301,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5109,6 +5312,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5119,6 +5323,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5129,6 +5334,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5158,6 +5364,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5170,6 +5377,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5180,6 +5388,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5190,6 +5399,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5229,6 +5439,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5273,6 +5484,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_32_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_32_.yml index 697b056f3..50e768c43 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_32_.yml @@ -1723,6 +1723,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1735,6 +1736,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1760,6 +1762,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1776,6 +1779,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1791,6 +1795,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1802,6 +1807,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1821,6 +1827,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1851,6 +1858,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1881,6 +1889,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1897,6 +1906,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1907,6 +1917,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1922,6 +1933,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1933,6 +1945,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1956,6 +1969,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1979,6 +1993,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1993,6 +2008,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2005,6 +2021,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2028,6 +2045,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2038,6 +2056,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2054,6 +2073,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2066,6 +2086,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2081,6 +2102,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2095,6 +2117,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2107,6 +2130,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2123,6 +2147,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2142,6 +2167,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2152,6 +2178,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2177,6 +2204,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2191,6 +2219,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2205,6 +2234,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2216,6 +2246,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2234,6 +2265,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2248,6 +2280,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2283,6 +2316,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2301,6 +2335,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2319,6 +2354,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2337,6 +2373,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2354,6 +2391,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2366,6 +2404,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2386,6 +2425,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2395,6 +2435,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2410,6 +2451,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2420,6 +2462,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2438,6 +2481,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2447,6 +2491,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2465,6 +2510,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2474,6 +2520,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2491,6 +2538,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2501,6 +2549,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2519,6 +2568,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2530,6 +2580,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2544,6 +2595,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2560,6 +2612,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2569,6 +2622,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2587,6 +2641,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2598,6 +2653,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2610,6 +2666,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2630,6 +2687,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2645,6 +2703,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2700,6 +2759,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2712,6 +2772,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2723,6 +2784,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2738,6 +2800,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2750,6 +2813,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2762,6 +2826,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2774,6 +2839,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2786,6 +2852,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2798,6 +2865,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2810,6 +2878,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2822,6 +2891,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2834,6 +2904,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2850,6 +2921,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2862,6 +2934,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2874,6 +2947,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2885,6 +2959,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2907,6 +2982,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2919,6 +2995,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2942,6 +3019,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2965,6 +3043,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2979,6 +3058,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2991,6 +3071,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3014,6 +3095,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3024,6 +3106,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3040,6 +3123,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3052,6 +3136,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3067,6 +3152,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3081,6 +3167,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3514,6 +3601,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3535,6 +3623,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3547,6 +3636,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3566,6 +3656,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3583,6 +3674,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3600,6 +3692,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3666,6 +3759,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -3683,6 +3777,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3696,6 +3791,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3710,6 +3806,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3724,6 +3821,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -3740,6 +3838,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3754,6 +3853,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3773,6 +3873,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3782,6 +3883,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3812,6 +3914,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3836,6 +3939,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3848,6 +3952,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3864,6 +3969,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3879,6 +3985,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3892,6 +3999,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3908,6 +4016,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3926,6 +4035,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -3943,6 +4053,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3955,6 +4066,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -3977,6 +4089,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3999,6 +4112,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4051,6 +4165,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4061,6 +4176,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4084,6 +4200,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4097,6 +4214,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4108,6 +4226,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -4122,6 +4241,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4141,6 +4261,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4150,6 +4271,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4180,6 +4302,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -4204,6 +4327,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4216,6 +4340,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4232,6 +4357,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4247,6 +4373,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4260,6 +4387,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4276,6 +4404,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4292,6 +4421,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4306,6 +4436,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4322,6 +4453,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4334,6 +4466,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4360,6 +4493,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -4402,6 +4536,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4420,6 +4555,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4430,6 +4566,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4449,6 +4586,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -4473,6 +4611,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4484,6 +4623,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -4499,6 +4639,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -4509,6 +4650,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -4524,6 +4666,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -4537,6 +4680,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4553,6 +4697,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4566,6 +4711,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4582,6 +4728,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4607,6 +4754,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4637,6 +4785,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4657,6 +4806,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4688,6 +4838,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4705,6 +4856,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4720,6 +4872,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4733,6 +4886,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4751,6 +4905,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4772,6 +4927,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4792,6 +4948,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4823,6 +4980,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4858,6 +5016,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4872,6 +5031,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4889,6 +5049,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4907,6 +5068,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4927,6 +5089,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4941,6 +5104,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4951,6 +5115,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4962,6 +5127,7 @@ tag_info: /fleurOutput/fleurInput/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4982,6 +5148,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4995,6 +5162,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5023,6 +5191,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5034,6 +5203,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5044,6 +5214,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5063,6 +5234,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5077,6 +5249,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5105,6 +5278,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5116,6 +5290,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5126,6 +5301,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5147,6 +5323,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5157,6 +5334,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5172,6 +5350,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5184,6 +5363,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5201,6 +5381,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5210,6 +5391,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5225,6 +5407,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5234,6 +5417,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5249,6 +5433,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5258,6 +5443,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5281,6 +5467,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5317,6 +5504,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5336,6 +5524,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5348,6 +5537,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5373,6 +5563,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5394,6 +5585,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5406,6 +5598,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5433,6 +5626,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5456,6 +5650,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5472,6 +5667,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5491,6 +5687,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5519,6 +5716,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5542,6 +5740,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5555,6 +5754,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5566,6 +5766,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5580,6 +5781,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5592,6 +5794,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5607,6 +5810,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5633,6 +5837,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5648,6 +5853,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5664,6 +5870,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5678,6 +5885,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5689,6 +5897,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5713,6 +5922,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5723,6 +5933,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5735,6 +5946,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5746,6 +5958,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5757,6 +5970,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5776,6 +5990,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5795,6 +6010,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5804,6 +6020,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5823,6 +6040,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5833,6 +6051,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5843,6 +6062,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5853,6 +6073,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5882,6 +6103,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5894,6 +6116,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5904,6 +6127,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5914,6 +6138,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5953,6 +6178,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5997,6 +6223,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_33_.yml index 912dbaf2e..e94a38d84 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_33_.yml @@ -1733,6 +1733,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1745,6 +1746,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1770,6 +1772,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1786,6 +1789,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1801,6 +1805,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1812,6 +1817,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1831,6 +1837,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1861,6 +1868,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1891,6 +1899,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1907,6 +1916,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1917,6 +1927,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1932,6 +1943,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1943,6 +1955,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1966,6 +1979,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1989,6 +2003,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2003,6 +2018,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2015,6 +2031,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2038,6 +2055,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2048,6 +2066,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2064,6 +2083,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2076,6 +2096,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2091,6 +2112,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2105,6 +2127,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2117,6 +2140,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2133,6 +2157,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2152,6 +2177,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2162,6 +2188,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2187,6 +2214,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2201,6 +2229,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2215,6 +2244,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2226,6 +2256,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2244,6 +2275,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2258,6 +2290,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2293,6 +2326,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2311,6 +2345,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2329,6 +2364,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2347,6 +2383,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2364,6 +2401,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2376,6 +2414,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2396,6 +2435,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2405,6 +2445,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2420,6 +2461,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2430,6 +2472,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2448,6 +2491,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2457,6 +2501,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2475,6 +2520,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2484,6 +2530,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2501,6 +2548,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2511,6 +2559,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2529,6 +2578,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2540,6 +2590,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2554,6 +2605,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2570,6 +2622,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2579,6 +2632,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2597,6 +2651,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2608,6 +2663,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2620,6 +2676,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2640,6 +2697,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2655,6 +2713,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2710,6 +2769,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2722,6 +2782,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2733,6 +2794,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2748,6 +2810,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2760,6 +2823,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2772,6 +2836,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2784,6 +2849,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2796,6 +2862,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2808,6 +2875,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2820,6 +2888,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2832,6 +2901,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2844,6 +2914,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2860,6 +2931,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2872,6 +2944,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2884,6 +2957,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2895,6 +2969,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2917,6 +2992,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2929,6 +3005,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2952,6 +3029,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2975,6 +3053,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2989,6 +3068,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3001,6 +3081,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3024,6 +3105,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3034,6 +3116,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3050,6 +3133,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3062,6 +3146,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3077,6 +3162,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3091,6 +3177,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3539,6 +3626,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3560,6 +3648,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3572,6 +3661,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3590,6 +3680,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3607,6 +3698,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3624,6 +3716,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3694,6 +3787,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3712,6 +3806,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3725,6 +3820,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3739,6 +3835,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3754,6 +3851,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3771,6 +3869,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3786,6 +3885,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3805,6 +3905,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3814,6 +3915,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3844,6 +3946,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3872,6 +3975,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3884,6 +3988,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3896,6 +4001,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3912,6 +4018,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3927,6 +4034,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3941,6 +4049,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3957,6 +4066,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3975,6 +4085,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3997,6 +4108,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4015,6 +4127,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4027,6 +4140,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4049,6 +4163,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4067,6 +4182,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4119,6 +4235,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4129,6 +4246,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4152,6 +4270,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4165,6 +4284,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4176,6 +4296,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4191,6 +4312,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4210,6 +4332,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4219,6 +4342,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4249,6 +4373,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4277,6 +4402,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4289,6 +4415,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4301,6 +4428,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4317,6 +4445,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4332,6 +4461,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4346,6 +4476,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4362,6 +4493,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4380,6 +4512,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4399,6 +4532,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4413,6 +4547,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4429,6 +4564,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4441,6 +4577,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4466,6 +4603,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4503,6 +4641,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4520,6 +4659,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4538,6 +4678,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4563,6 +4704,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4594,6 +4736,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4615,6 +4758,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4647,6 +4791,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4664,6 +4809,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4679,6 +4825,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4692,6 +4839,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4710,6 +4858,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4731,6 +4880,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4752,6 +4902,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4785,6 +4936,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4804,6 +4956,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4824,6 +4977,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4838,6 +4992,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4855,6 +5010,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4873,6 +5029,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4893,6 +5050,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4908,6 +5066,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4919,6 +5078,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4945,6 +5105,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4960,6 +5121,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4976,6 +5138,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4990,6 +5153,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5003,6 +5167,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5018,6 +5183,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5046,6 +5212,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5057,6 +5224,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5067,6 +5235,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5086,6 +5255,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5102,6 +5272,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5120,6 +5291,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5130,6 +5302,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5147,6 +5320,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5167,6 +5341,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5181,6 +5356,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5209,6 +5385,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5220,6 +5397,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5230,6 +5408,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5251,6 +5430,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5262,6 +5442,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5273,6 +5454,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5291,6 +5473,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5306,6 +5489,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5318,6 +5502,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5335,6 +5520,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5344,6 +5530,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5359,6 +5546,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5368,6 +5556,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5383,6 +5572,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5392,6 +5582,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5415,6 +5606,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5455,6 +5647,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5476,6 +5669,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5488,6 +5682,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5513,6 +5708,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5533,6 +5729,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5545,6 +5742,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5557,6 +5755,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5584,6 +5783,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5607,6 +5807,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5623,6 +5824,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5642,6 +5844,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5670,6 +5873,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5693,6 +5897,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5706,6 +5911,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5717,6 +5923,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5731,6 +5938,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5743,6 +5951,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5758,6 +5967,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5782,6 +5992,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5792,6 +6003,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5804,6 +6016,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5815,6 +6028,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5826,6 +6040,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5845,6 +6060,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5864,6 +6080,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5873,6 +6090,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5892,6 +6110,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5902,6 +6121,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5912,6 +6132,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5922,6 +6143,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5951,6 +6173,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5963,6 +6186,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5973,6 +6197,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5983,6 +6208,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6022,6 +6248,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6066,6 +6293,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_34_.yml index 191d1c6fe..9da69b100 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_34_.yml @@ -1756,6 +1756,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1768,6 +1769,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1793,6 +1795,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1809,6 +1812,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1824,6 +1828,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1835,6 +1840,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1854,6 +1860,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1884,6 +1891,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1914,6 +1922,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1930,6 +1939,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1940,6 +1950,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1955,6 +1966,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1966,6 +1978,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1989,6 +2002,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2012,6 +2026,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2026,6 +2041,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2038,6 +2054,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2061,6 +2078,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2071,6 +2089,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2087,6 +2106,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2099,6 +2119,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2114,6 +2135,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2128,6 +2150,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2140,6 +2163,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2156,6 +2180,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2175,6 +2200,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2185,6 +2211,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2210,6 +2237,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2224,6 +2252,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2238,6 +2267,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2249,6 +2279,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2267,6 +2298,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2281,6 +2313,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2316,6 +2349,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2334,6 +2368,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2352,6 +2387,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2370,6 +2406,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2387,6 +2424,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2399,6 +2437,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2419,6 +2458,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2428,6 +2468,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2443,6 +2484,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2453,6 +2495,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2471,6 +2514,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2480,6 +2524,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2498,6 +2543,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2507,6 +2553,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2524,6 +2571,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2534,6 +2582,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2552,6 +2601,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2563,6 +2613,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2577,6 +2628,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2593,6 +2645,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2602,6 +2655,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2620,6 +2674,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2631,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2643,6 +2699,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2663,6 +2720,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2678,6 +2736,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2733,6 +2792,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2745,6 +2805,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2756,6 +2817,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2771,6 +2833,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2783,6 +2846,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2795,6 +2859,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2807,6 +2872,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2819,6 +2885,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2831,6 +2898,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2843,6 +2911,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2855,6 +2924,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2867,6 +2937,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2883,6 +2954,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2895,6 +2967,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2907,6 +2980,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2918,6 +2992,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2940,6 +3015,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2952,6 +3028,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2975,6 +3052,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2998,6 +3076,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3012,6 +3091,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3024,6 +3104,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3047,6 +3128,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3057,6 +3139,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3073,6 +3156,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3085,6 +3169,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3100,6 +3185,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3114,6 +3200,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3564,6 +3651,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3585,6 +3673,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3597,6 +3686,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3615,6 +3705,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3632,6 +3723,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3649,6 +3741,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3719,6 +3812,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3737,6 +3831,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3750,6 +3845,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3764,6 +3860,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3779,6 +3876,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3796,6 +3894,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3811,6 +3910,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3830,6 +3930,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3839,6 +3940,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3869,6 +3971,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3897,6 +4000,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3909,6 +4013,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3921,6 +4026,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3937,6 +4043,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3952,6 +4059,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3966,6 +4074,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3982,6 +4091,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4000,6 +4110,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4022,6 +4133,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4040,6 +4152,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4052,6 +4165,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4074,6 +4188,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4092,6 +4207,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4144,6 +4260,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4155,6 +4272,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4179,6 +4297,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4192,6 +4311,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4203,6 +4323,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4218,6 +4339,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4237,6 +4359,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4246,6 +4369,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4276,6 +4400,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4304,6 +4429,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4316,6 +4442,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4328,6 +4455,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4344,6 +4472,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4359,6 +4488,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4373,6 +4503,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4389,6 +4520,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4407,6 +4539,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4426,6 +4559,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4440,6 +4574,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4456,6 +4591,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4468,6 +4604,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4493,6 +4630,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4530,6 +4668,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4547,6 +4686,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4566,6 +4706,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4592,6 +4733,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4623,6 +4765,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4644,6 +4787,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4676,6 +4820,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4693,6 +4838,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4708,6 +4854,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4721,6 +4868,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4740,6 +4888,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4762,6 +4911,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4783,6 +4933,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4816,6 +4967,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4835,6 +4987,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4855,6 +5008,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4870,6 +5024,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4888,6 +5043,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4906,6 +5062,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4926,6 +5083,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4941,6 +5099,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4952,6 +5111,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4978,6 +5138,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4993,6 +5154,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5009,6 +5171,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5023,6 +5186,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5036,6 +5200,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5051,6 +5216,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5079,6 +5245,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5090,6 +5257,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5100,6 +5268,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5119,6 +5288,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5135,6 +5305,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5153,6 +5324,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5163,6 +5335,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5181,6 +5354,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5202,6 +5376,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5216,6 +5391,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5244,6 +5420,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5255,6 +5432,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5265,6 +5443,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5286,6 +5465,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5297,6 +5477,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5308,6 +5489,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5326,6 +5508,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5341,6 +5524,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5353,6 +5537,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5371,6 +5556,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5381,6 +5567,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5396,6 +5583,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5405,6 +5593,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5420,6 +5609,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5429,6 +5619,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5452,6 +5643,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5493,6 +5685,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5515,6 +5708,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5527,6 +5721,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5552,6 +5747,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5572,6 +5768,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5584,6 +5781,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5596,6 +5794,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5623,6 +5822,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5646,6 +5846,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5662,6 +5863,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5681,6 +5883,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5709,6 +5912,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5732,6 +5936,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5745,6 +5950,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5756,6 +5962,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5770,6 +5977,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5782,6 +5990,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5797,6 +6006,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5821,6 +6031,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5831,6 +6042,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5843,6 +6055,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5854,6 +6067,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5865,6 +6079,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5884,6 +6099,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5903,6 +6119,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5912,6 +6129,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5931,6 +6149,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5941,6 +6160,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5951,6 +6171,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5961,6 +6182,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5990,6 +6212,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6002,6 +6225,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6012,6 +6236,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6022,6 +6247,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6061,6 +6287,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6105,6 +6332,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_35_.yml index c0404797a..be9ea7a42 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_33_0_35_.yml @@ -1760,6 +1760,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1772,6 +1773,7 @@ iteration_tag_info: Angles: null qPoints: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1797,6 +1799,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1813,6 +1816,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1828,6 +1832,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1839,6 +1844,7 @@ iteration_tag_info: attribs: !!set Configs: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1858,6 +1864,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1888,6 +1895,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1918,6 +1926,7 @@ iteration_tag_info: attribs: !!set Angles: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1934,6 +1943,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1944,6 +1954,7 @@ iteration_tag_info: attribs: !!set qvectors: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1959,6 +1970,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1970,6 +1982,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1993,6 +2006,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2016,6 +2030,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2030,6 +2045,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2042,6 +2058,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2065,6 +2082,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2075,6 +2093,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2091,6 +2110,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2103,6 +2123,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2118,6 +2139,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2132,6 +2154,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2144,6 +2167,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2160,6 +2184,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2179,6 +2204,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2189,6 +2215,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2214,6 +2241,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2228,6 +2256,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2242,6 +2271,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2253,6 +2283,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2271,6 +2302,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2285,6 +2317,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2320,6 +2353,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2338,6 +2372,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2356,6 +2391,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2374,6 +2410,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2391,6 +2428,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2403,6 +2441,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2423,6 +2462,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2432,6 +2472,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2447,6 +2488,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2457,6 +2499,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2475,6 +2518,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2484,6 +2528,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2502,6 +2547,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2511,6 +2557,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2528,6 +2575,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2538,6 +2586,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2556,6 +2605,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2567,6 +2617,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2581,6 +2632,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2597,6 +2649,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2606,6 +2659,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2624,6 +2678,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2635,6 +2690,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2647,6 +2703,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2667,6 +2724,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2682,6 +2740,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2737,6 +2796,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2749,6 +2809,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2760,6 +2821,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2775,6 +2837,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2787,6 +2850,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2799,6 +2863,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2811,6 +2876,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2823,6 +2889,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2835,6 +2902,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2847,6 +2915,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2859,6 +2928,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2871,6 +2941,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2887,6 +2958,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2899,6 +2971,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2911,6 +2984,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2922,6 +2996,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2944,6 +3019,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2956,6 +3032,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2979,6 +3056,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3002,6 +3080,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3016,6 +3095,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3028,6 +3108,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3051,6 +3132,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3061,6 +3143,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3077,6 +3160,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3089,6 +3173,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3104,6 +3189,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3118,6 +3204,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3573,6 +3660,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3594,6 +3682,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3606,6 +3695,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3624,6 +3714,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3641,6 +3732,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3658,6 +3750,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3728,6 +3821,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3746,6 +3840,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3759,6 +3854,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3773,6 +3869,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3788,6 +3885,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3805,6 +3903,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3821,6 +3920,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3841,6 +3941,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3850,6 +3951,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3880,6 +3982,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3908,6 +4011,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3920,6 +4024,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3932,6 +4037,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3948,6 +4054,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3963,6 +4070,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3977,6 +4085,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3993,6 +4102,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4011,6 +4121,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4033,6 +4144,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4051,6 +4163,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4063,6 +4176,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4085,6 +4199,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4103,6 +4218,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4159,6 +4275,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4170,6 +4287,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4194,6 +4312,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4207,6 +4326,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4218,6 +4338,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4234,6 +4355,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -4254,6 +4376,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4263,6 +4386,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4293,6 +4417,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4321,6 +4446,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4333,6 +4459,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4345,6 +4472,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4357,6 +4485,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4372,6 +4501,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4387,6 +4517,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4401,6 +4532,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4417,6 +4549,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4435,6 +4568,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4454,6 +4588,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4468,6 +4603,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4484,6 +4620,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4496,6 +4633,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4521,6 +4659,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4558,6 +4697,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4575,6 +4715,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4596,6 +4737,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4624,6 +4766,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4655,6 +4798,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4675,6 +4819,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4706,6 +4851,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4723,6 +4869,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4738,6 +4885,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4751,6 +4899,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4770,6 +4919,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4793,6 +4943,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4815,6 +4966,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4848,6 +5000,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4867,6 +5020,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4887,6 +5041,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4902,6 +5057,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4920,6 +5076,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4938,6 +5095,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4958,6 +5116,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4973,6 +5132,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4984,6 +5144,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5010,6 +5171,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5025,6 +5187,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5041,6 +5204,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5055,6 +5219,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5068,6 +5233,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5083,6 +5249,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -5093,6 +5260,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5117,6 +5285,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5135,6 +5304,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5145,6 +5315,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5163,6 +5334,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5184,6 +5356,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5199,6 +5372,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -5214,6 +5388,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5232,6 +5407,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -5250,6 +5426,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5261,6 +5438,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5272,6 +5450,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5290,6 +5469,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5305,6 +5485,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5317,6 +5498,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5335,6 +5517,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5345,6 +5528,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5360,6 +5544,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5369,6 +5554,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5384,6 +5570,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5393,6 +5580,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5417,6 +5605,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5457,6 +5646,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5479,6 +5669,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5491,6 +5682,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5516,6 +5708,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5536,6 +5729,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5548,6 +5742,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5560,6 +5755,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5587,6 +5783,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5610,6 +5807,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5628,6 +5826,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5640,6 +5839,7 @@ tag_info: /fleurOutput/fleurInput/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -5668,6 +5868,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5696,6 +5897,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5719,6 +5921,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5732,6 +5935,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5743,6 +5947,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5757,6 +5962,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5769,6 +5975,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5784,6 +5991,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5808,6 +6016,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5818,6 +6027,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5830,6 +6040,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5841,6 +6052,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5852,6 +6064,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5871,6 +6084,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5890,6 +6104,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5899,6 +6114,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5918,6 +6134,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5928,6 +6145,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5938,6 +6156,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5948,6 +6167,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5977,6 +6197,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5989,6 +6210,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5999,6 +6221,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6009,6 +6232,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6048,6 +6272,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6092,6 +6317,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_27_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_27_.yml index add2031fa..5580ffb88 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_27_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_27_.yml @@ -1280,6 +1280,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1294,6 +1295,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1320,6 +1322,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1337,6 +1340,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1353,6 +1357,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1365,6 +1370,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1384,6 +1390,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1415,6 +1422,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1446,6 +1454,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1462,6 +1471,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1473,6 +1483,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1488,6 +1499,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1499,6 +1511,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1522,6 +1535,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1545,6 +1559,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1559,6 +1574,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1571,6 +1587,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1594,6 +1611,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1604,6 +1622,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1620,6 +1639,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1632,6 +1652,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1647,6 +1668,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1661,6 +1683,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1673,6 +1696,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1689,6 +1713,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1708,6 +1733,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1718,6 +1744,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1743,6 +1770,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1757,6 +1785,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1771,6 +1800,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1782,6 +1812,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1800,6 +1831,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1814,6 +1846,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -1849,6 +1882,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1867,6 +1901,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1885,6 +1920,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1903,6 +1939,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -1920,6 +1957,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -1932,6 +1970,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -1952,6 +1991,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -1961,6 +2001,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -1976,6 +2017,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -1986,6 +2028,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2004,6 +2047,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2013,6 +2057,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2031,6 +2076,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2040,6 +2086,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2057,6 +2104,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2067,6 +2115,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2085,6 +2134,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2146,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2110,6 +2161,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2126,6 +2178,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2135,6 +2188,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2153,6 +2207,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2164,6 +2219,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2176,6 +2232,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2196,6 +2253,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2211,6 +2269,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2266,6 +2325,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2278,6 +2338,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2289,6 +2350,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2304,6 +2366,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2316,6 +2379,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2328,6 +2392,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2340,6 +2405,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2352,6 +2418,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2364,6 +2431,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2376,6 +2444,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2388,6 +2457,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2400,6 +2470,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2416,6 +2487,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2428,6 +2500,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2440,6 +2513,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2451,6 +2525,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2473,6 +2548,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2485,6 +2561,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2508,6 +2585,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2531,6 +2609,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2545,6 +2624,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2557,6 +2637,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2580,6 +2661,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2590,6 +2672,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2606,6 +2689,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2618,6 +2702,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2633,6 +2718,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2647,6 +2733,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2924,6 +3011,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -2945,6 +3033,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -2957,6 +3046,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -2974,6 +3064,7 @@ tag_info: constants: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -2989,6 +3080,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3004,6 +3096,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3058,6 +3151,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3072,6 +3166,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3083,6 +3178,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3096,6 +3192,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3109,6 +3206,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3122,6 +3220,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3138,6 +3237,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -3148,6 +3248,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3168,6 +3269,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3207,6 +3309,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3217,6 +3320,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3240,6 +3344,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3253,6 +3358,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3264,6 +3370,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3277,6 +3384,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3290,6 +3398,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3303,6 +3412,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3319,6 +3429,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: {} order: [] @@ -3330,6 +3441,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3364,6 +3476,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3383,6 +3496,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3398,6 +3512,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3410,6 +3525,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3425,6 +3541,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3438,6 +3555,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3450,6 +3568,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: frcor: F @@ -3465,6 +3584,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3484,6 +3604,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3503,6 +3624,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3518,6 +3640,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3539,6 +3662,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3554,6 +3678,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3575,6 +3700,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: {} @@ -3599,6 +3725,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3615,6 +3742,7 @@ tag_info: minDistance: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3634,6 +3762,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: {} order: [] @@ -3646,6 +3775,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3658,6 +3788,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -3677,6 +3808,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -3704,6 +3836,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3727,6 +3860,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -3754,6 +3888,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -3775,6 +3910,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -3788,6 +3924,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -3798,6 +3935,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -3808,6 +3946,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -3819,6 +3958,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -3837,6 +3977,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -3852,6 +3993,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -3865,6 +4007,7 @@ tag_info: slice: null vacdos: null complex: !!set {} + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -3895,6 +4038,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -3907,6 +4051,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -3923,6 +4068,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -3935,6 +4081,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -3950,6 +4097,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -3972,6 +4120,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -3983,6 +4132,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null xcParams: null @@ -4004,6 +4154,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4018,6 +4169,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4029,6 +4181,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4053,6 +4206,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4063,6 +4217,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4075,6 +4230,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4086,6 +4242,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4097,6 +4254,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4116,6 +4274,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4135,6 +4294,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4144,6 +4304,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4163,6 +4324,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4173,6 +4335,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4183,6 +4346,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4193,6 +4357,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4222,6 +4387,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4234,6 +4400,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4244,6 +4411,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4254,6 +4422,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4293,6 +4462,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4337,6 +4507,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_28_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_28_.yml index d5edbc0e0..1fd707e56 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_28_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_28_.yml @@ -1444,6 +1444,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1458,6 +1459,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1484,6 +1486,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1501,6 +1504,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1517,6 +1521,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1529,6 +1534,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1548,6 +1554,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1579,6 +1586,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1610,6 +1618,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1626,6 +1635,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1637,6 +1647,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1652,6 +1663,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1663,6 +1675,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1686,6 +1699,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1709,6 +1723,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1723,6 +1738,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1735,6 +1751,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1758,6 +1775,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1768,6 +1786,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1784,6 +1803,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1796,6 +1816,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1811,6 +1832,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1825,6 +1847,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1837,6 +1860,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1853,6 +1877,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1872,6 +1897,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1882,6 +1908,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1907,6 +1934,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1921,6 +1949,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -1935,6 +1964,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -1946,6 +1976,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -1964,6 +1995,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -1978,6 +2010,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2013,6 +2046,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2031,6 +2065,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2049,6 +2084,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2067,6 +2103,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2084,6 +2121,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2096,6 +2134,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2116,6 +2155,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2125,6 +2165,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2140,6 +2181,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2150,6 +2192,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2168,6 +2211,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2177,6 +2221,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2195,6 +2240,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2204,6 +2250,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2221,6 +2268,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2231,6 +2279,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2249,6 +2298,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2260,6 +2310,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2274,6 +2325,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2290,6 +2342,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2299,6 +2352,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2317,6 +2371,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2328,6 +2383,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2340,6 +2396,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2360,6 +2417,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2375,6 +2433,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2430,6 +2489,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2442,6 +2502,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2453,6 +2514,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2468,6 +2530,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2480,6 +2543,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2492,6 +2556,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2504,6 +2569,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2516,6 +2582,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2528,6 +2595,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2540,6 +2608,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2552,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2564,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2580,6 +2651,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2592,6 +2664,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2604,6 +2677,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2615,6 +2689,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2637,6 +2712,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2649,6 +2725,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2672,6 +2749,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2695,6 +2773,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2709,6 +2788,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2721,6 +2801,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2744,6 +2825,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2754,6 +2836,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2770,6 +2853,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2782,6 +2866,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2797,6 +2882,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2811,6 +2897,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3110,6 +3197,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3131,6 +3219,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3143,6 +3232,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3161,6 +3251,7 @@ tag_info: forceTheorem: null output: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3177,6 +3268,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3191,6 +3283,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3244,6 +3337,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3259,6 +3353,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3273,6 +3368,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3285,6 +3381,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3299,6 +3396,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3312,6 +3410,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3325,6 +3424,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3338,6 +3438,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3354,6 +3455,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3368,6 +3470,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3381,6 +3484,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3401,6 +3505,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3446,6 +3551,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3456,6 +3562,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3479,6 +3586,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3492,6 +3600,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3503,6 +3612,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3516,6 +3626,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3529,6 +3640,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3542,6 +3654,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3558,6 +3671,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3572,6 +3686,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3584,6 +3699,7 @@ tag_info: lda: null socscale: null complex: !!set {} + name: special optional: !!set {} optional_attribs: lda: F @@ -3597,6 +3713,7 @@ tag_info: complex: !!set bzIntegration: null nocoParams: null + name: calculationSetup optional: !!set eField: null energyParameterLimits: null @@ -3635,6 +3752,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -3656,6 +3774,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3671,6 +3790,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3684,6 +3804,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3696,6 +3817,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3711,6 +3833,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3724,6 +3847,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3737,6 +3861,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3753,6 +3878,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3772,6 +3898,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: eField optional: !!set {} optional_attribs: autocomp: T @@ -3791,6 +3918,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -3806,6 +3934,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -3827,6 +3956,7 @@ tag_info: thetad: null xa: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: qfix: null @@ -3840,6 +3970,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -3857,6 +3988,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: l_j: F @@ -3878,6 +4010,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -3905,6 +4038,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -3919,6 +4053,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -3939,6 +4074,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -3959,6 +4095,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -3973,6 +4110,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3985,6 +4123,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4004,6 +4143,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4032,6 +4172,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4043,6 +4184,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4053,6 +4195,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4072,6 +4215,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4087,6 +4231,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4115,6 +4260,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4126,6 +4272,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4136,6 +4283,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4157,6 +4305,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4170,6 +4319,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4180,6 +4330,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4190,6 +4341,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4201,6 +4353,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4219,6 +4372,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4234,6 +4388,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4246,6 +4401,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4263,6 +4419,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4272,6 +4429,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4287,6 +4445,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4296,6 +4455,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4311,6 +4471,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4320,6 +4481,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4342,6 +4504,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4381,6 +4544,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4393,6 +4557,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4413,6 +4578,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: verbose: F @@ -4430,6 +4596,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4441,6 +4608,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4453,6 +4621,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4468,6 +4637,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4484,6 +4654,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4503,6 +4674,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4517,6 +4689,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4540,6 +4713,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4553,6 +4727,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set ggaPrinting: null libXC: null @@ -4577,6 +4752,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4588,6 +4764,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: libXC optional: !!set {} optional_attribs: {} order: [] @@ -4602,6 +4779,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4613,6 +4791,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4637,6 +4816,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4647,6 +4827,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4659,6 +4840,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -4670,6 +4852,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -4681,6 +4864,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -4700,6 +4884,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -4719,6 +4904,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -4728,6 +4914,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -4747,6 +4934,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -4757,6 +4945,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -4767,6 +4956,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -4777,6 +4967,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -4806,6 +4997,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -4818,6 +5010,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -4828,6 +5021,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -4838,6 +5032,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -4877,6 +5072,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -4921,6 +5117,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_29_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_29_.yml index bee6b06ac..9dadc43a4 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_29_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_29_.yml @@ -1519,6 +1519,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1533,6 +1534,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1559,6 +1561,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1576,6 +1579,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1592,6 +1596,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1604,6 +1609,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1623,6 +1629,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1654,6 +1661,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1685,6 +1693,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1701,6 +1710,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1712,6 +1722,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1727,6 +1738,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1738,6 +1750,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1761,6 +1774,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1784,6 +1798,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1798,6 +1813,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1810,6 +1826,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1833,6 +1850,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1843,6 +1861,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1859,6 +1878,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1871,6 +1891,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1886,6 +1907,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1900,6 +1922,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1912,6 +1935,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1928,6 +1952,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1947,6 +1972,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1957,6 +1983,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1982,6 +2009,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -1996,6 +2024,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2010,6 +2039,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2021,6 +2051,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2039,6 +2070,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2053,6 +2085,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2088,6 +2121,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2106,6 +2140,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2124,6 +2159,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2142,6 +2178,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2159,6 +2196,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2171,6 +2209,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2191,6 +2230,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2200,6 +2240,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2215,6 +2256,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2225,6 +2267,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2243,6 +2286,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2252,6 +2296,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2270,6 +2315,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2279,6 +2325,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2296,6 +2343,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2306,6 +2354,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2324,6 +2373,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2335,6 +2385,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2349,6 +2400,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2365,6 +2417,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2374,6 +2427,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2392,6 +2446,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2403,6 +2458,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2415,6 +2471,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2435,6 +2492,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2450,6 +2508,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2505,6 +2564,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2517,6 +2577,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2528,6 +2589,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2543,6 +2605,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2555,6 +2618,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2567,6 +2631,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2579,6 +2644,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2591,6 +2657,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2603,6 +2670,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2615,6 +2683,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2627,6 +2696,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2639,6 +2709,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2655,6 +2726,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2667,6 +2739,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2679,6 +2752,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2690,6 +2764,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2712,6 +2787,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2724,6 +2800,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2747,6 +2824,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2770,6 +2848,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2784,6 +2863,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2796,6 +2876,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2819,6 +2900,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2829,6 +2911,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2845,6 +2928,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2857,6 +2941,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2872,6 +2957,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2886,6 +2972,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3216,6 +3303,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3237,6 +3325,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3249,6 +3338,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3268,6 +3358,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3285,6 +3376,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3299,6 +3391,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3352,6 +3445,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3367,6 +3461,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3381,6 +3476,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3393,6 +3489,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3407,6 +3504,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3420,6 +3518,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3433,6 +3532,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3446,6 +3546,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3462,6 +3563,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3476,6 +3578,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3489,6 +3592,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3509,6 +3613,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3554,6 +3659,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3564,6 +3670,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3587,6 +3694,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3600,6 +3708,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3611,6 +3720,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3624,6 +3734,7 @@ tag_info: l: null l_amf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: {} order: [] @@ -3637,6 +3748,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3650,6 +3762,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3666,6 +3779,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3680,6 +3794,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3694,6 +3809,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3710,6 +3826,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3750,6 +3867,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3775,6 +3893,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3794,6 +3913,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3809,6 +3929,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3822,6 +3943,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3834,6 +3956,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3849,6 +3972,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3859,6 +3983,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3872,6 +3997,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3883,6 +4009,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3898,6 +4025,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3911,6 +4039,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3923,6 +4052,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3938,6 +4068,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3951,6 +4082,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3964,6 +4096,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -3980,6 +4113,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -3993,6 +4127,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4008,6 +4143,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4032,6 +4168,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4062,6 +4199,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4080,6 +4218,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4098,6 +4237,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4121,6 +4261,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4149,6 +4290,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4163,6 +4305,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4180,6 +4323,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4198,6 +4342,7 @@ tag_info: preconditioning_param: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4218,6 +4363,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4232,6 +4378,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4244,6 +4391,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4263,6 +4411,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4291,6 +4440,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4302,6 +4452,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4312,6 +4463,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4331,6 +4483,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4346,6 +4499,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4374,6 +4528,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4385,6 +4540,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4395,6 +4551,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4416,6 +4573,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4429,6 +4587,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4439,6 +4598,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4449,6 +4609,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4460,6 +4621,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4478,6 +4640,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4493,6 +4656,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4505,6 +4669,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4522,6 +4687,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4531,6 +4697,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4546,6 +4713,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4555,6 +4723,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4570,6 +4739,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4579,6 +4749,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4601,6 +4772,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4640,6 +4812,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4652,6 +4825,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4677,6 +4851,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4699,6 +4874,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4710,6 +4886,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4722,6 +4899,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: F @@ -4737,6 +4915,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4753,6 +4932,7 @@ tag_info: supercellZ: null unfoldband: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4772,6 +4952,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4786,6 +4967,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4809,6 +4991,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4822,6 +5005,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4833,6 +5017,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4847,6 +5032,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4859,6 +5045,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4874,6 +5061,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4898,6 +5086,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: {} order: [] @@ -4909,6 +5098,7 @@ tag_info: correlation: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: {} order: [] @@ -4923,6 +5113,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4937,6 +5128,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4948,6 +5140,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -4972,6 +5165,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -4982,6 +5176,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -4994,6 +5189,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5005,6 +5201,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5016,6 +5213,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5035,6 +5233,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5054,6 +5253,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5063,6 +5263,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5082,6 +5283,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5092,6 +5294,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5102,6 +5305,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5112,6 +5316,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5141,6 +5346,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5153,6 +5359,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5163,6 +5370,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5173,6 +5381,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5212,6 +5421,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5256,6 +5466,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_30_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_30_.yml index afe9193a9..c6054b9a4 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_30_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_30_.yml @@ -1535,6 +1535,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1549,6 +1550,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1575,6 +1577,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1592,6 +1595,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1608,6 +1612,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1620,6 +1625,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1639,6 +1645,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1670,6 +1677,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1701,6 +1709,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1717,6 +1726,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1728,6 +1738,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1743,6 +1754,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1754,6 +1766,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1777,6 +1790,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1800,6 +1814,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1814,6 +1829,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1826,6 +1842,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1849,6 +1866,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1859,6 +1877,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1875,6 +1894,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1887,6 +1907,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1902,6 +1923,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1916,6 +1938,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1928,6 +1951,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1944,6 +1968,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1963,6 +1988,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1973,6 +1999,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1998,6 +2025,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2012,6 +2040,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2026,6 +2055,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2037,6 +2067,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2055,6 +2086,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2069,6 +2101,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2104,6 +2137,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2122,6 +2156,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2140,6 +2175,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2158,6 +2194,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2175,6 +2212,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2187,6 +2225,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2207,6 +2246,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2216,6 +2256,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2231,6 +2272,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2241,6 +2283,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2259,6 +2302,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2268,6 +2312,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2286,6 +2331,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2295,6 +2341,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2312,6 +2359,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2322,6 +2370,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2340,6 +2389,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2351,6 +2401,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2365,6 +2416,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2381,6 +2433,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2390,6 +2443,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2408,6 +2462,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2419,6 +2474,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2431,6 +2487,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2451,6 +2508,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2466,6 +2524,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2521,6 +2580,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2533,6 +2593,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2544,6 +2605,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2559,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2571,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2583,6 +2647,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2595,6 +2660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2607,6 +2673,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2619,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2631,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2643,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2655,6 +2725,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2671,6 +2742,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2683,6 +2755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2695,6 +2768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2706,6 +2780,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2728,6 +2803,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2740,6 +2816,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2763,6 +2840,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2786,6 +2864,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2800,6 +2879,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2812,6 +2892,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2835,6 +2916,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2845,6 +2927,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2861,6 +2944,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2873,6 +2957,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2888,6 +2973,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2902,6 +2988,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3238,6 +3325,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3259,6 +3347,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3360,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3290,6 +3380,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3307,6 +3398,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3321,6 +3413,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3374,6 +3467,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3389,6 +3483,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3403,6 +3498,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3415,6 +3511,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3429,6 +3526,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3444,6 +3542,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3459,6 +3558,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3472,6 +3572,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3488,6 +3589,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3502,6 +3604,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3515,6 +3618,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3535,6 +3639,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3580,6 +3685,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3590,6 +3696,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3613,6 +3720,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3626,6 +3734,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3637,6 +3746,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3652,6 +3762,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3667,6 +3778,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3680,6 +3792,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3696,6 +3809,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3710,6 +3824,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3724,6 +3839,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3740,6 +3856,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3780,6 +3897,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3805,6 +3923,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3824,6 +3943,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3839,6 +3959,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3852,6 +3973,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3864,6 +3986,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3879,6 +4002,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3889,6 +4013,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3902,6 +4027,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3913,6 +4039,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3928,6 +4055,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3941,6 +4069,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3953,6 +4082,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3968,6 +4098,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3981,6 +4112,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3994,6 +4126,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4010,6 +4143,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4023,6 +4157,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4038,6 +4173,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4062,6 +4198,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4092,6 +4229,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4110,6 +4248,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4128,6 +4267,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4151,6 +4291,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4179,6 +4320,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4193,6 +4335,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4210,6 +4353,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4228,6 +4372,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4248,6 +4393,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4262,6 +4408,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4274,6 +4421,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4293,6 +4441,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4321,6 +4470,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4332,6 +4482,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4342,6 +4493,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4361,6 +4513,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4376,6 +4529,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4404,6 +4558,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4415,6 +4570,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4425,6 +4581,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4446,6 +4603,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4459,6 +4617,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4469,6 +4628,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4479,6 +4639,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4490,6 +4651,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4508,6 +4670,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4523,6 +4686,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4535,6 +4699,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4552,6 +4717,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4561,6 +4727,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4576,6 +4743,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4585,6 +4753,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4600,6 +4769,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4609,6 +4779,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4631,6 +4802,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4670,6 +4842,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4682,6 +4855,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4707,6 +4881,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4729,6 +4904,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4740,6 +4916,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4752,6 +4929,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4767,6 +4945,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4783,6 +4962,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4802,6 +4982,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4816,6 +4997,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4839,6 +5021,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4852,6 +5035,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4863,6 +5047,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4877,6 +5062,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4889,6 +5075,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4904,6 +5091,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4930,6 +5118,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4945,6 +5134,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4961,6 +5151,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4975,6 +5166,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4986,6 +5178,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5010,6 +5203,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5020,6 +5214,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5032,6 +5227,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5043,6 +5239,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5054,6 +5251,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5073,6 +5271,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5092,6 +5291,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5101,6 +5301,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5120,6 +5321,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5130,6 +5332,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5140,6 +5343,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5150,6 +5354,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5179,6 +5384,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5191,6 +5397,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5201,6 +5408,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5211,6 +5419,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5250,6 +5459,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5294,6 +5504,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_31_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_31_.yml index 80c6123c4..0424e2254 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_31_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_31_.yml @@ -1535,6 +1535,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1549,6 +1550,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1575,6 +1577,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1592,6 +1595,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1608,6 +1612,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1620,6 +1625,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1639,6 +1645,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1670,6 +1677,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1701,6 +1709,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1717,6 +1726,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1728,6 +1738,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1743,6 +1754,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1754,6 +1766,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1777,6 +1790,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -1800,6 +1814,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1814,6 +1829,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1826,6 +1842,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -1849,6 +1866,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -1859,6 +1877,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -1875,6 +1894,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -1887,6 +1907,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -1902,6 +1923,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -1916,6 +1938,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -1928,6 +1951,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -1944,6 +1968,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -1963,6 +1988,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -1973,6 +1999,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -1998,6 +2025,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2012,6 +2040,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2026,6 +2055,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2037,6 +2067,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2055,6 +2086,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2069,6 +2101,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2104,6 +2137,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2122,6 +2156,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2140,6 +2175,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2158,6 +2194,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2175,6 +2212,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2187,6 +2225,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2207,6 +2246,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2216,6 +2256,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2231,6 +2272,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2241,6 +2283,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2259,6 +2302,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2268,6 +2312,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2286,6 +2331,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2295,6 +2341,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2312,6 +2359,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2322,6 +2370,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2340,6 +2389,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2351,6 +2401,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2365,6 +2416,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2381,6 +2433,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2390,6 +2443,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2408,6 +2462,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2419,6 +2474,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2431,6 +2487,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2451,6 +2508,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2466,6 +2524,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2521,6 +2580,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2533,6 +2593,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2544,6 +2605,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2559,6 +2621,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2571,6 +2634,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2583,6 +2647,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2595,6 +2660,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2607,6 +2673,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2619,6 +2686,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2631,6 +2699,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2643,6 +2712,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2655,6 +2725,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2671,6 +2742,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2683,6 +2755,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2695,6 +2768,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2706,6 +2780,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2728,6 +2803,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2740,6 +2816,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2763,6 +2840,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2786,6 +2864,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2800,6 +2879,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2812,6 +2892,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2835,6 +2916,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2845,6 +2927,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2861,6 +2944,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2873,6 +2957,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2888,6 +2973,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2902,6 +2988,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3238,6 +3325,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3259,6 +3347,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3271,6 +3360,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3290,6 +3380,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3307,6 +3398,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3321,6 +3413,7 @@ tag_info: species: null vcaAddCharge: null complex: !!set {} + name: atomGroup optional: !!set atomicCutoffs: null energyParameters: null @@ -3374,6 +3467,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: label: null @@ -3389,6 +3483,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3403,6 +3498,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3415,6 +3511,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: label: null @@ -3429,6 +3526,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3444,6 +3542,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3459,6 +3558,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3472,6 +3572,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3488,6 +3589,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3502,6 +3604,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: label: null @@ -3515,6 +3618,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -3535,6 +3639,7 @@ tag_info: vcaAddCharge: null complex: !!set electronConfig: null + name: species optional: !!set electronConfig: null energyParameters: null @@ -3580,6 +3685,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3590,6 +3696,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -3613,6 +3720,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -3626,6 +3734,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3637,6 +3746,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3652,6 +3762,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3667,6 +3778,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3680,6 +3792,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3696,6 +3809,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: l_magn: F @@ -3710,6 +3824,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -3724,6 +3839,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -3740,6 +3856,7 @@ tag_info: bzIntegration: null fields: null nocoParams: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -3780,6 +3897,7 @@ tag_info: altKPointSet: null kPointCount: null kPointList: null + name: bzIntegration optional: !!set altKPointSet: null optional_attribs: @@ -3807,6 +3925,7 @@ tag_info: complex: !!set kPointCount: null kPointList: null + name: altKPointSet optional: !!set {} optional_attribs: {} order: @@ -3826,6 +3945,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3841,6 +3961,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3854,6 +3975,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3866,6 +3988,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3881,6 +4004,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3891,6 +4015,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3904,6 +4029,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -3915,6 +4041,7 @@ tag_info: count: null gamma: null complex: !!set {} + name: kPointCount optional: !!set specialPoint: null optional_attribs: {} @@ -3930,6 +4057,7 @@ tag_info: attribs: !!set name: null complex: !!set {} + name: specialPoint optional: !!set {} optional_attribs: {} order: [] @@ -3943,6 +4071,7 @@ tag_info: denZ: null gamma: null complex: !!set {} + name: kPointDensity optional: !!set {} optional_attribs: {} order: [] @@ -3955,6 +4084,7 @@ tag_info: posScale: null weightScale: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -3970,6 +4100,7 @@ tag_info: attribs: !!set weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: {} order: [] @@ -3980,6 +4111,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: kPointListFile optional: !!set {} optional_attribs: {} order: [] @@ -3993,6 +4125,7 @@ tag_info: ny: null nz: null complex: !!set {} + name: kPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4006,6 +4139,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4022,6 +4156,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4035,6 +4170,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4050,6 +4186,7 @@ tag_info: pot8: null secvar: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4074,6 +4211,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4104,6 +4242,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4122,6 +4261,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_linmix: F @@ -4140,6 +4280,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4163,6 +4304,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4191,6 +4333,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4205,6 +4348,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4222,6 +4366,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4240,6 +4385,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4260,6 +4406,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4274,6 +4421,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4286,6 +4434,7 @@ tag_info: bulkLattice: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -4305,6 +4454,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -4333,6 +4483,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4344,6 +4495,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4354,6 +4506,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4373,6 +4526,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -4388,6 +4542,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -4416,6 +4571,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -4427,6 +4583,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -4437,6 +4594,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -4458,6 +4616,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -4471,6 +4630,7 @@ tag_info: spgrp: null zrfs: null complex: !!set {} + name: symmetry optional: !!set {} optional_attribs: {} order: [] @@ -4481,6 +4641,7 @@ tag_info: attribs: !!set filename: null complex: !!set {} + name: symmetryFile optional: !!set {} optional_attribs: {} order: [] @@ -4491,6 +4652,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4502,6 +4664,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -4520,6 +4683,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -4535,6 +4699,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -4547,6 +4712,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -4564,6 +4730,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -4573,6 +4740,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4588,6 +4756,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -4597,6 +4766,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -4612,6 +4782,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -4621,6 +4792,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -4643,6 +4815,7 @@ tag_info: complex: !!set coreSpectrum: null wannier: null + name: output optional: !!set chargeDensitySlicing: null checks: null @@ -4682,6 +4855,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -4694,6 +4868,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -4719,6 +4894,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -4741,6 +4917,7 @@ tag_info: ndir: null sigma: null complex: !!set {} + name: densityOfStates optional: !!set {} optional_attribs: {} order: [] @@ -4752,6 +4929,7 @@ tag_info: energyLo: null energyUp: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -4764,6 +4942,7 @@ tag_info: plplot: null score: null complex: !!set {} + name: plotting optional: !!set {} optional_attribs: iplot: '0' @@ -4779,6 +4958,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -4795,6 +4975,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -4814,6 +4995,7 @@ tag_info: star: null tworkf: null complex: !!set {} + name: vacuumDOS optional: !!set {} optional_attribs: {} order: [] @@ -4828,6 +5010,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -4851,6 +5034,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -4864,6 +5048,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -4875,6 +5060,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -4889,6 +5075,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -4901,6 +5088,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -4916,6 +5104,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4942,6 +5131,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4957,6 +5147,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -4973,6 +5164,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -4987,6 +5179,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -4998,6 +5191,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5022,6 +5216,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5032,6 +5227,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5044,6 +5240,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5055,6 +5252,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5066,6 +5264,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5085,6 +5284,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5104,6 +5304,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5113,6 +5314,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5132,6 +5334,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5142,6 +5345,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5152,6 +5356,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5162,6 +5367,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5191,6 +5397,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5203,6 +5410,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5213,6 +5421,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5223,6 +5432,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5262,6 +5472,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -5306,6 +5517,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_32_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_32_.yml index fa1236c08..fb75a095e 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_32_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_32_.yml @@ -1741,6 +1741,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1755,6 +1756,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1781,6 +1783,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1798,6 +1801,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1814,6 +1818,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1826,6 +1831,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1845,6 +1851,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1876,6 +1883,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1907,6 +1915,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1923,6 +1932,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1934,6 +1944,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1949,6 +1960,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1960,6 +1972,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1983,6 +1996,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2006,6 +2020,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2020,6 +2035,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2032,6 +2048,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2055,6 +2072,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2065,6 +2083,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2081,6 +2100,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2093,6 +2113,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2108,6 +2129,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2122,6 +2144,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2134,6 +2157,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2150,6 +2174,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2169,6 +2194,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2179,6 +2205,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2204,6 +2231,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2218,6 +2246,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2232,6 +2261,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2243,6 +2273,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2261,6 +2292,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2275,6 +2307,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2310,6 +2343,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2328,6 +2362,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2346,6 +2381,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2364,6 +2400,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2381,6 +2418,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2393,6 +2431,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2413,6 +2452,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2422,6 +2462,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2437,6 +2478,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2447,6 +2489,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2465,6 +2508,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2474,6 +2518,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2492,6 +2537,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2501,6 +2547,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2518,6 +2565,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2528,6 +2576,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2546,6 +2595,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2557,6 +2607,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2571,6 +2622,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2587,6 +2639,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2596,6 +2649,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2614,6 +2668,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2625,6 +2680,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2637,6 +2693,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2657,6 +2714,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2672,6 +2730,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2727,6 +2786,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2739,6 +2799,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2750,6 +2811,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2765,6 +2827,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2777,6 +2840,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2789,6 +2853,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2801,6 +2866,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2813,6 +2879,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2825,6 +2892,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2837,6 +2905,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2849,6 +2918,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2861,6 +2931,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2877,6 +2948,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2889,6 +2961,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2901,6 +2974,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2912,6 +2986,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2934,6 +3009,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2946,6 +3022,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2969,6 +3046,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2992,6 +3070,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3006,6 +3085,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3018,6 +3098,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3041,6 +3122,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3051,6 +3133,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3067,6 +3150,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3079,6 +3163,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3094,6 +3179,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3108,6 +3194,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3547,6 +3634,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3568,6 +3656,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3580,6 +3669,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3599,6 +3689,7 @@ tag_info: output: null relaxation: null xcFunctional: null + name: fleurInput optional: !!set comment: null constants: null @@ -3616,6 +3707,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3633,6 +3725,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3699,6 +3792,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: banddos: F @@ -3716,6 +3810,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3729,6 +3824,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3743,6 +3839,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3757,6 +3854,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: banddos: F @@ -3773,6 +3871,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -3787,6 +3886,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3806,6 +3906,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3815,6 +3916,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3845,6 +3947,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -3869,6 +3972,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3881,6 +3985,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3897,6 +4002,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3912,6 +4018,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3925,6 +4032,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -3941,6 +4049,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -3959,6 +4068,7 @@ tag_info: orbcomp: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: banddos: F @@ -3976,6 +4086,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3988,6 +4099,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4010,6 +4122,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4032,6 +4145,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4084,6 +4198,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4094,6 +4209,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4117,6 +4233,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4130,6 +4247,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4141,6 +4259,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: {} order: [] @@ -4155,6 +4274,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4174,6 +4294,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4183,6 +4304,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4213,6 +4335,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null exc: null @@ -4237,6 +4360,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4249,6 +4373,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4265,6 +4390,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4280,6 +4406,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4293,6 +4420,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4309,6 +4437,7 @@ tag_info: l_magn: null l_relax: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4325,6 +4454,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4339,6 +4469,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4355,6 +4486,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4367,6 +4499,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4393,6 +4526,7 @@ tag_info: greensFunction: null nocoParams: null symmetryOperations: null + name: calculationSetup optional: !!set energyParameterLimits: null expertModes: null @@ -4435,6 +4569,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -4453,6 +4588,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -4463,6 +4599,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -4482,6 +4619,7 @@ tag_info: complex: !!set tetraeder: null triangles: null + name: kPointList optional: !!set tetraeder: null triangles: null @@ -4506,6 +4644,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -4517,6 +4656,7 @@ tag_info: attribs: !!set ntet: null complex: !!set {} + name: tetraeder optional: !!set {} optional_attribs: ntet: null @@ -4532,6 +4672,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tet optional: !!set {} optional_attribs: {} order: [] @@ -4542,6 +4683,7 @@ tag_info: attribs: !!set ntria: null complex: !!set {} + name: triangles optional: !!set {} optional_attribs: ntria: null @@ -4557,6 +4699,7 @@ tag_info: attribs: !!set vol: null complex: !!set {} + name: tria optional: !!set {} optional_attribs: {} order: [] @@ -4570,6 +4713,7 @@ tag_info: frcor: null kcrel: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4586,6 +4730,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: null @@ -4599,6 +4744,7 @@ tag_info: ellow: null elup: null complex: !!set {} + name: energyParameterLimits optional: !!set {} optional_attribs: {} order: [] @@ -4615,6 +4761,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4640,6 +4787,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4670,6 +4818,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4690,6 +4839,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4721,6 +4871,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4738,6 +4889,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4753,6 +4905,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4766,6 +4919,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4784,6 +4938,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4805,6 +4960,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4825,6 +4981,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set {} optional_attribs: fixed_moment: '0.0' @@ -4856,6 +5013,7 @@ tag_info: sso_opt: null thetaJ: null complex: !!set {} + name: nocoParams optional: !!set qsc: null optional_attribs: @@ -4891,6 +5049,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4905,6 +5064,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4922,6 +5082,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4940,6 +5101,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4960,6 +5122,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4974,6 +5137,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4984,6 +5148,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -4995,6 +5160,7 @@ tag_info: /fleurOutput/fleurInput/calculationSetup/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5015,6 +5181,7 @@ tag_info: complex: !!set bulkLattice: null filmLattice: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5028,6 +5195,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5056,6 +5224,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5067,6 +5236,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5077,6 +5247,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5096,6 +5267,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5110,6 +5282,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5138,6 +5311,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5149,6 +5323,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5159,6 +5334,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5180,6 +5356,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5190,6 +5367,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5205,6 +5383,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5217,6 +5396,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5234,6 +5414,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5243,6 +5424,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5258,6 +5440,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5267,6 +5450,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5282,6 +5466,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5291,6 +5476,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5314,6 +5500,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5350,6 +5537,7 @@ tag_info: numberPoints: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5369,6 +5557,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5381,6 +5570,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5406,6 +5596,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5427,6 +5618,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5439,6 +5631,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5466,6 +5659,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5489,6 +5683,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5505,6 +5700,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5524,6 +5720,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5552,6 +5749,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5575,6 +5773,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5588,6 +5787,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5599,6 +5799,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5613,6 +5814,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5625,6 +5827,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5640,6 +5843,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5666,6 +5870,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5681,6 +5886,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5697,6 +5903,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5711,6 +5918,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5722,6 +5930,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5746,6 +5955,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5756,6 +5966,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5768,6 +5979,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5779,6 +5991,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5790,6 +6003,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5809,6 +6023,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5828,6 +6043,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5837,6 +6053,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5856,6 +6073,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5866,6 +6084,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5876,6 +6095,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5886,6 +6106,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5915,6 +6136,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5927,6 +6149,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -5937,6 +6160,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -5947,6 +6171,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -5986,6 +6211,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6030,6 +6256,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_33_.yml index db9eb155e..175c899fb 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_33_.yml @@ -1751,6 +1751,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1765,6 +1766,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1791,6 +1793,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1808,6 +1811,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1824,6 +1828,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1836,6 +1841,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1855,6 +1861,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1886,6 +1893,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1917,6 +1925,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1933,6 +1942,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1944,6 +1954,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1959,6 +1970,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1970,6 +1982,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -1993,6 +2006,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2016,6 +2030,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2030,6 +2045,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2042,6 +2058,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2065,6 +2082,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2075,6 +2093,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2091,6 +2110,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2103,6 +2123,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2118,6 +2139,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2132,6 +2154,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2144,6 +2167,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2160,6 +2184,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2179,6 +2204,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2189,6 +2215,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2214,6 +2241,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2228,6 +2256,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2242,6 +2271,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2253,6 +2283,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2271,6 +2302,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2285,6 +2317,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2320,6 +2353,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2338,6 +2372,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2356,6 +2391,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2374,6 +2410,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2391,6 +2428,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2403,6 +2441,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2423,6 +2462,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2432,6 +2472,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2447,6 +2488,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2457,6 +2499,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2475,6 +2518,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2484,6 +2528,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2502,6 +2547,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2511,6 +2557,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2528,6 +2575,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2538,6 +2586,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2556,6 +2605,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2567,6 +2617,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2581,6 +2632,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2597,6 +2649,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2606,6 +2659,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2624,6 +2678,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2635,6 +2690,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2647,6 +2703,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2667,6 +2724,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2682,6 +2740,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2737,6 +2796,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2749,6 +2809,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2760,6 +2821,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2775,6 +2837,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2787,6 +2850,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2799,6 +2863,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2811,6 +2876,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2823,6 +2889,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2835,6 +2902,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2847,6 +2915,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2859,6 +2928,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2871,6 +2941,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2887,6 +2958,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2899,6 +2971,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2911,6 +2984,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2922,6 +2996,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2944,6 +3019,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2956,6 +3032,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -2979,6 +3056,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3002,6 +3080,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3016,6 +3095,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3028,6 +3108,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3051,6 +3132,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3061,6 +3143,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3077,6 +3160,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3089,6 +3173,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3104,6 +3189,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3118,6 +3204,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3572,6 +3659,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3593,6 +3681,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3605,6 +3694,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3623,6 +3713,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3640,6 +3731,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3657,6 +3749,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3727,6 +3820,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3745,6 +3839,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3758,6 +3853,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3772,6 +3868,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3787,6 +3884,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3804,6 +3902,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3819,6 +3918,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3838,6 +3938,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3847,6 +3948,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3877,6 +3979,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3905,6 +4008,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3917,6 +4021,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3929,6 +4034,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3945,6 +4051,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3960,6 +4067,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3974,6 +4082,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -3990,6 +4099,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4008,6 +4118,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4030,6 +4141,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4048,6 +4160,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4060,6 +4173,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4082,6 +4196,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4100,6 +4215,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4152,6 +4268,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4162,6 +4279,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4185,6 +4303,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4198,6 +4317,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4209,6 +4329,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4224,6 +4345,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4243,6 +4365,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4252,6 +4375,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4282,6 +4406,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4310,6 +4435,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4322,6 +4448,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4334,6 +4461,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4350,6 +4478,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4365,6 +4494,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4379,6 +4509,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4395,6 +4526,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4413,6 +4545,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4432,6 +4565,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4446,6 +4580,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4462,6 +4597,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4474,6 +4610,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4499,6 +4636,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4536,6 +4674,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4553,6 +4692,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4571,6 +4711,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4596,6 +4737,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4627,6 +4769,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4648,6 +4791,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4680,6 +4824,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4697,6 +4842,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4712,6 +4858,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4725,6 +4872,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4743,6 +4891,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4764,6 +4913,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4785,6 +4935,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4818,6 +4969,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4837,6 +4989,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4857,6 +5010,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4871,6 +5025,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4888,6 +5043,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4906,6 +5062,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4926,6 +5083,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4941,6 +5099,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4952,6 +5111,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -4978,6 +5138,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -4993,6 +5154,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5009,6 +5171,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5023,6 +5186,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5036,6 +5200,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5051,6 +5216,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5079,6 +5245,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5090,6 +5257,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5100,6 +5268,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5119,6 +5288,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5135,6 +5305,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5153,6 +5324,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5163,6 +5335,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5180,6 +5353,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5200,6 +5374,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5214,6 +5389,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5242,6 +5418,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5253,6 +5430,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5263,6 +5441,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5284,6 +5463,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5295,6 +5475,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5306,6 +5487,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5324,6 +5506,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5339,6 +5522,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5351,6 +5535,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5368,6 +5553,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5377,6 +5563,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5392,6 +5579,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5401,6 +5589,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5416,6 +5605,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5425,6 +5615,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5448,6 +5639,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5488,6 +5680,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5509,6 +5702,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5521,6 +5715,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5546,6 +5741,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5566,6 +5762,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5578,6 +5775,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5590,6 +5788,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5617,6 +5816,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5640,6 +5840,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5656,6 +5857,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5675,6 +5877,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5703,6 +5906,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5726,6 +5930,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5739,6 +5944,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5750,6 +5956,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5764,6 +5971,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5776,6 +5984,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5791,6 +6000,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5815,6 +6025,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5825,6 +6036,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5837,6 +6049,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5848,6 +6061,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5859,6 +6073,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5878,6 +6093,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5897,6 +6113,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5906,6 +6123,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5925,6 +6143,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5935,6 +6154,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5945,6 +6165,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5955,6 +6176,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -5984,6 +6206,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -5996,6 +6219,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6006,6 +6230,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6016,6 +6241,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6055,6 +6281,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6099,6 +6326,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_34_.yml index 2029f62e3..cbfc99117 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_34_.yml @@ -1774,6 +1774,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1788,6 +1789,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1814,6 +1816,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1831,6 +1834,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1847,6 +1851,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1859,6 +1864,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1878,6 +1884,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1909,6 +1916,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1940,6 +1948,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1956,6 +1965,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1967,6 +1977,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1982,6 +1993,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1993,6 +2005,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -2016,6 +2029,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2039,6 +2053,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2053,6 +2068,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2065,6 +2081,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2088,6 +2105,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2098,6 +2116,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2114,6 +2133,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2126,6 +2146,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2141,6 +2162,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2155,6 +2177,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2167,6 +2190,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2183,6 +2207,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2202,6 +2227,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2212,6 +2238,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2237,6 +2264,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2251,6 +2279,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2265,6 +2294,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2276,6 +2306,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2294,6 +2325,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2308,6 +2340,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2343,6 +2376,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2361,6 +2395,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2379,6 +2414,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2397,6 +2433,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2414,6 +2451,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2426,6 +2464,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2446,6 +2485,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2455,6 +2495,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2470,6 +2511,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2480,6 +2522,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2498,6 +2541,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2507,6 +2551,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2525,6 +2570,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2534,6 +2580,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2551,6 +2598,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2561,6 +2609,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2579,6 +2628,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2590,6 +2640,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2604,6 +2655,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2620,6 +2672,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2629,6 +2682,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2647,6 +2701,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2658,6 +2713,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2670,6 +2726,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2690,6 +2747,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2705,6 +2763,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2760,6 +2819,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2772,6 +2832,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2783,6 +2844,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2798,6 +2860,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2810,6 +2873,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2822,6 +2886,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2834,6 +2899,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2846,6 +2912,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2858,6 +2925,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2870,6 +2938,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2882,6 +2951,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2894,6 +2964,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2910,6 +2981,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2922,6 +2994,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2934,6 +3007,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2945,6 +3019,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2967,6 +3042,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2979,6 +3055,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -3002,6 +3079,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3025,6 +3103,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3039,6 +3118,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3051,6 +3131,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3074,6 +3155,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3084,6 +3166,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3100,6 +3183,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3112,6 +3196,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3127,6 +3212,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3141,6 +3227,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3597,6 +3684,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3618,6 +3706,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3630,6 +3719,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3648,6 +3738,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3665,6 +3756,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3682,6 +3774,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3752,6 +3845,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3770,6 +3864,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3783,6 +3878,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3797,6 +3893,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3812,6 +3909,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3829,6 +3927,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3844,6 +3943,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -3863,6 +3963,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3872,6 +3973,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3902,6 +4004,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3930,6 +4033,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3942,6 +4046,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3954,6 +4059,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3970,6 +4076,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3985,6 +4092,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -3999,6 +4107,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4015,6 +4124,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4033,6 +4143,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4055,6 +4166,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4073,6 +4185,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4085,6 +4198,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4107,6 +4221,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4125,6 +4240,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4177,6 +4293,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4188,6 +4305,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4212,6 +4330,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4225,6 +4344,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4236,6 +4356,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4251,6 +4372,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4270,6 +4392,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4279,6 +4402,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4309,6 +4433,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4337,6 +4462,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4349,6 +4475,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4361,6 +4488,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4377,6 +4505,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4392,6 +4521,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4406,6 +4536,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4422,6 +4553,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4440,6 +4572,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4459,6 +4592,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4473,6 +4607,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4489,6 +4624,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4501,6 +4637,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4526,6 +4663,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4563,6 +4701,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4580,6 +4719,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4599,6 +4739,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4625,6 +4766,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4656,6 +4798,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4677,6 +4820,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4709,6 +4853,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4726,6 +4871,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4741,6 +4887,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4754,6 +4901,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4773,6 +4921,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4795,6 +4944,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4816,6 +4966,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4849,6 +5000,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4868,6 +5020,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4888,6 +5041,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4903,6 +5057,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4921,6 +5076,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4939,6 +5095,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4959,6 +5116,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -4974,6 +5132,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -4985,6 +5144,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5011,6 +5171,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5026,6 +5187,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5042,6 +5204,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5056,6 +5219,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5069,6 +5233,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5084,6 +5249,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5112,6 +5278,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5123,6 +5290,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5133,6 +5301,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5152,6 +5321,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5168,6 +5338,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5186,6 +5357,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5196,6 +5368,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5214,6 +5387,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5235,6 +5409,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5249,6 +5424,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5277,6 +5453,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5288,6 +5465,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5298,6 +5476,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5319,6 +5498,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5330,6 +5510,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5341,6 +5522,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5359,6 +5541,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5374,6 +5557,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5386,6 +5570,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5404,6 +5589,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5414,6 +5600,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5429,6 +5616,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5438,6 +5626,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5453,6 +5642,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5462,6 +5652,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5485,6 +5676,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5526,6 +5718,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5548,6 +5741,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5560,6 +5754,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5585,6 +5780,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5605,6 +5801,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5617,6 +5814,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5629,6 +5827,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5656,6 +5855,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5679,6 +5879,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5695,6 +5896,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5714,6 +5916,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5742,6 +5945,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5765,6 +5969,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5778,6 +5983,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5789,6 +5995,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5803,6 +6010,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5815,6 +6023,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5830,6 +6039,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5854,6 +6064,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5864,6 +6075,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5876,6 +6088,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5887,6 +6100,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5898,6 +6112,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5917,6 +6132,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5936,6 +6152,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5945,6 +6162,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5964,6 +6182,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5974,6 +6193,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5984,6 +6204,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5994,6 +6215,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -6023,6 +6245,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6035,6 +6258,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6045,6 +6269,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6055,6 +6280,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6094,6 +6320,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6138,6 +6365,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_35_.yml index c8beab524..b97f67bd4 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_34_0_35_.yml @@ -1778,6 +1778,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1792,6 +1793,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1818,6 +1820,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1835,6 +1838,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1851,6 +1855,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1863,6 +1868,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1882,6 +1888,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1913,6 +1920,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -1944,6 +1952,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -1960,6 +1969,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -1971,6 +1981,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -1986,6 +1997,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -1997,6 +2009,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -2020,6 +2033,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2043,6 +2057,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2057,6 +2072,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2069,6 +2085,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2092,6 +2109,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2102,6 +2120,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2118,6 +2137,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2130,6 +2150,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2145,6 +2166,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2159,6 +2181,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2171,6 +2194,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2187,6 +2211,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2206,6 +2231,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2216,6 +2242,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2241,6 +2268,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2255,6 +2283,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2269,6 +2298,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2280,6 +2310,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2298,6 +2329,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2312,6 +2344,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2347,6 +2380,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2365,6 +2399,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2383,6 +2418,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2401,6 +2437,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2418,6 +2455,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2430,6 +2468,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2450,6 +2489,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2459,6 +2499,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2474,6 +2515,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2484,6 +2526,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set magneticMoment: null optional_attribs: @@ -2502,6 +2545,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2511,6 +2555,7 @@ iteration_tag_info: ./noncollinearTorgue: attribs: !!set {} complex: !!set {} + name: noncollinearTorgue optional: !!set torgue: null optional_attribs: {} @@ -2529,6 +2574,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2538,6 +2584,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2555,6 +2602,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2565,6 +2613,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2583,6 +2632,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2594,6 +2644,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2608,6 +2659,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2624,6 +2676,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2633,6 +2686,7 @@ iteration_tag_info: ./spinorbitTorgue: attribs: !!set {} complex: !!set {} + name: spinorbitTorgue optional: !!set torgue: null optional_attribs: {} @@ -2651,6 +2705,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torgue optional: !!set {} optional_attribs: {} order: [] @@ -2662,6 +2717,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2674,6 +2730,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2694,6 +2751,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2709,6 +2767,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -2764,6 +2823,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -2776,6 +2836,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -2787,6 +2848,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -2802,6 +2864,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -2814,6 +2877,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -2826,6 +2890,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -2838,6 +2903,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2850,6 +2916,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -2862,6 +2929,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -2874,6 +2942,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -2886,6 +2955,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -2898,6 +2968,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -2914,6 +2985,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -2926,6 +2998,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -2938,6 +3011,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -2949,6 +3023,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -2971,6 +3046,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -2983,6 +3059,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -3006,6 +3083,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3029,6 +3107,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3043,6 +3122,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3055,6 +3135,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3078,6 +3159,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3088,6 +3170,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3104,6 +3187,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3116,6 +3200,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3131,6 +3216,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3145,6 +3231,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3606,6 +3693,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3627,6 +3715,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3639,6 +3728,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3657,6 +3747,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3674,6 +3765,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3691,6 +3783,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -3761,6 +3854,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -3779,6 +3873,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -3792,6 +3887,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -3806,6 +3902,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -3821,6 +3918,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -3838,6 +3936,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -3854,6 +3953,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -3874,6 +3974,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -3883,6 +3984,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -3913,6 +4015,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -3941,6 +4044,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -3953,6 +4057,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -3965,6 +4070,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -3981,6 +4087,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -3996,6 +4103,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4010,6 +4118,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4026,6 +4135,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4044,6 +4154,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4066,6 +4177,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4084,6 +4196,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4096,6 +4209,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4118,6 +4232,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4136,6 +4251,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4192,6 +4308,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4203,6 +4320,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4227,6 +4345,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4240,6 +4359,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4251,6 +4371,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4267,6 +4388,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -4287,6 +4409,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4296,6 +4419,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4326,6 +4450,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4354,6 +4479,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4366,6 +4492,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4378,6 +4505,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4390,6 +4518,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4405,6 +4534,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4420,6 +4550,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4434,6 +4565,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4450,6 +4582,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4468,6 +4601,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4487,6 +4621,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4501,6 +4636,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4517,6 +4653,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4529,6 +4666,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4554,6 +4692,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4591,6 +4730,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4608,6 +4748,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4629,6 +4770,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4657,6 +4799,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4688,6 +4831,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4708,6 +4852,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4739,6 +4884,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -4756,6 +4902,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -4771,6 +4918,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -4784,6 +4932,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -4803,6 +4952,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -4826,6 +4976,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -4848,6 +4999,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -4881,6 +5033,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -4900,6 +5053,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -4920,6 +5074,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -4935,6 +5090,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -4953,6 +5109,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -4971,6 +5128,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -4991,6 +5149,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -5006,6 +5165,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -5017,6 +5177,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5043,6 +5204,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5058,6 +5220,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5074,6 +5237,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5088,6 +5252,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5101,6 +5266,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5116,6 +5282,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -5126,6 +5293,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5150,6 +5318,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5168,6 +5337,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5178,6 +5348,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5196,6 +5367,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5217,6 +5389,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5232,6 +5405,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -5247,6 +5421,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5265,6 +5440,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -5283,6 +5459,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5294,6 +5471,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5305,6 +5483,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5323,6 +5502,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5338,6 +5518,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5350,6 +5531,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5368,6 +5550,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5378,6 +5561,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5393,6 +5577,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5402,6 +5587,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5417,6 +5603,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5426,6 +5613,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5450,6 +5638,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5490,6 +5679,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5512,6 +5702,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5524,6 +5715,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5549,6 +5741,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5569,6 +5762,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5581,6 +5775,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5593,6 +5788,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5620,6 +5816,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5643,6 +5840,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5661,6 +5859,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5673,6 +5872,7 @@ tag_info: /fleurOutput/fleurInput/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -5701,6 +5901,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -5729,6 +5930,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -5752,6 +5954,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -5765,6 +5968,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -5776,6 +5980,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -5790,6 +5995,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -5802,6 +6008,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -5817,6 +6024,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -5841,6 +6049,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -5851,6 +6060,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -5863,6 +6073,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -5874,6 +6085,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -5885,6 +6097,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -5904,6 +6117,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -5923,6 +6137,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -5932,6 +6147,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -5951,6 +6167,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -5961,6 +6178,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -5971,6 +6189,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -5981,6 +6200,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -6010,6 +6230,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6022,6 +6243,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6032,6 +6254,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6042,6 +6265,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6081,6 +6305,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6125,6 +6350,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_33_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_33_.yml index f148d8b88..32bb546da 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_33_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_33_.yml @@ -1852,6 +1852,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1866,6 +1867,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1892,6 +1894,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1909,6 +1912,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1925,6 +1929,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1937,6 +1942,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1956,6 +1962,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -1988,6 +1995,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -2020,6 +2028,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -2036,6 +2045,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -2047,6 +2057,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -2062,6 +2073,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -2073,6 +2085,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -2096,6 +2109,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2119,6 +2133,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2133,6 +2148,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2145,6 +2161,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2168,6 +2185,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2178,6 +2196,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2194,6 +2213,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2206,6 +2226,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2221,6 +2242,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2235,6 +2257,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2247,6 +2270,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2263,6 +2287,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2283,6 +2308,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2293,6 +2319,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2318,6 +2345,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2332,6 +2360,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2346,6 +2375,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2357,6 +2387,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2375,6 +2406,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2389,6 +2421,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2424,6 +2457,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2442,6 +2476,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2460,6 +2495,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2478,6 +2514,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2495,6 +2532,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2510,6 +2548,7 @@ iteration_tag_info: complex: !!set hubbard1DensityMatrix: null solverParameters: null + name: hubbard1Iteration optional: !!set hubbard1DensityMatrix: null hubbard1Distance: null @@ -2527,6 +2566,7 @@ iteration_tag_info: ./hubbard1Iteration/hubbard1DensityMatrix: attribs: !!set {} complex: !!set {} + name: hubbard1DensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2548,6 +2588,7 @@ iteration_tag_info: muMatch: null spin: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2559,6 +2600,7 @@ iteration_tag_info: elementDistance: null occupationDistance: null complex: !!set {} + name: hubbard1Distance optional: !!set {} optional_attribs: {} order: [] @@ -2573,6 +2615,7 @@ iteration_tag_info: l: null occupation: null complex: !!set {} + name: solverParameters optional: !!set crystalField: null exchange: null @@ -2598,6 +2641,7 @@ iteration_tag_info: attribs: !!set factor: null complex: !!set {} + name: crystalField optional: !!set {} optional_attribs: {} order: [] @@ -2610,6 +2654,7 @@ iteration_tag_info: l: null moment: null complex: !!set {} + name: exchange optional: !!set {} optional_attribs: {} order: [] @@ -2621,6 +2666,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: socParameter optional: !!set {} optional_attribs: units: null @@ -2631,6 +2677,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2651,6 +2698,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2660,6 +2708,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2675,6 +2724,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2685,6 +2735,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set globalMagMoment: null localMagMoment: null @@ -2709,6 +2760,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: globalMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2720,6 +2772,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: localMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2733,6 +2786,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2742,6 +2796,7 @@ iteration_tag_info: ./noncollinearTorque: attribs: !!set {} complex: !!set {} + name: noncollinearTorque optional: !!set torque: null optional_attribs: {} @@ -2760,6 +2815,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torque optional: !!set {} optional_attribs: {} order: [] @@ -2769,6 +2825,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2786,6 +2843,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2796,6 +2854,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2814,6 +2873,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2825,6 +2885,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2839,6 +2900,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2856,6 +2918,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2866,6 +2929,7 @@ iteration_tag_info: attribs: !!set {} complex: !!set slaterIntegral: null + name: slaterIntegrals optional: !!set slaterIntegral: null optional_attribs: {} @@ -2884,6 +2948,7 @@ iteration_tag_info: screening: null spin: null complex: !!set {} + name: slaterIntegral optional: !!set state: null optional_attribs: @@ -2903,6 +2968,7 @@ iteration_tag_info: n: null units: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2914,6 +2980,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2926,6 +2993,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2946,6 +3014,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2961,6 +3030,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -3020,6 +3090,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -3032,6 +3103,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -3043,6 +3115,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -3058,6 +3131,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -3070,6 +3144,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -3082,6 +3157,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -3094,6 +3170,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3106,6 +3183,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3118,6 +3196,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -3130,6 +3209,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -3142,6 +3222,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -3154,6 +3235,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -3170,6 +3252,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -3182,6 +3265,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -3194,6 +3278,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -3206,6 +3291,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: vdWEnergy optional: !!set {} optional_attribs: units: null @@ -3217,6 +3303,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -3239,6 +3326,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -3251,6 +3339,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -3274,6 +3363,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3297,6 +3387,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3311,6 +3402,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3323,6 +3415,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3346,6 +3439,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3356,6 +3450,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3372,6 +3467,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3384,6 +3480,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3399,6 +3496,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3413,6 +3511,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3881,6 +3980,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3902,6 +4002,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3914,6 +4015,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3932,6 +4034,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3949,6 +4052,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3966,6 +4070,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -4036,6 +4141,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -4054,6 +4160,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4067,6 +4174,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -4081,6 +4189,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4096,6 +4205,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -4113,6 +4223,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4128,6 +4239,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4147,6 +4259,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4156,6 +4269,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4186,6 +4300,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4214,6 +4329,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4226,6 +4342,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4238,6 +4355,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4254,6 +4372,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4269,6 +4388,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4283,6 +4403,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4299,6 +4420,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4317,6 +4439,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4339,6 +4462,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4357,6 +4481,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4369,6 +4494,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4391,6 +4517,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4409,6 +4536,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4461,6 +4589,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4471,6 +4600,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/electronConfig: attribs: !!set {} complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4494,6 +4624,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4507,6 +4638,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4518,6 +4650,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4533,6 +4666,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4552,6 +4686,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4561,6 +4696,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4591,6 +4727,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4619,6 +4756,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4631,6 +4769,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4643,6 +4782,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4659,6 +4799,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4674,6 +4815,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4688,6 +4830,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4704,6 +4847,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4722,6 +4866,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4741,6 +4886,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4755,6 +4901,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4771,6 +4918,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4783,6 +4931,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4808,6 +4957,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4845,6 +4995,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4862,6 +5013,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4880,6 +5032,7 @@ tag_info: secvar: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4905,6 +5058,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4936,6 +5090,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4957,6 +5112,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -4989,6 +5145,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -5006,6 +5163,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -5021,6 +5179,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -5034,6 +5193,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -5052,6 +5212,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -5073,6 +5234,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -5094,6 +5256,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -5127,6 +5290,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -5146,6 +5310,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -5166,6 +5331,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -5180,6 +5346,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -5197,6 +5364,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -5215,6 +5383,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -5235,6 +5404,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -5250,6 +5420,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -5261,6 +5432,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5287,6 +5459,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5302,6 +5475,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5318,6 +5492,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5332,6 +5507,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5345,6 +5521,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5360,6 +5537,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5388,6 +5566,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5399,6 +5578,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5409,6 +5589,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5428,6 +5609,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5444,6 +5626,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5462,6 +5645,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5472,6 +5656,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5489,6 +5674,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5509,6 +5695,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5523,6 +5710,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5551,6 +5739,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5562,6 +5751,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5572,6 +5762,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5593,6 +5784,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5604,6 +5796,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5615,6 +5808,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5633,6 +5827,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5648,6 +5843,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5660,6 +5856,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5677,6 +5874,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: {} order: [] @@ -5686,6 +5884,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5701,6 +5900,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5710,6 +5910,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5725,6 +5926,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5734,6 +5936,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5757,6 +5960,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5797,6 +6001,7 @@ tag_info: orbcomp: null sigma: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5818,6 +6023,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5830,6 +6036,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5855,6 +6062,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5875,6 +6083,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5887,6 +6096,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5899,6 +6109,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5926,6 +6137,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5949,6 +6161,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5965,6 +6178,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -5984,6 +6198,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -6012,6 +6227,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -6035,6 +6251,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -6048,6 +6265,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -6059,6 +6277,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -6073,6 +6292,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -6085,6 +6305,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -6100,6 +6321,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -6125,6 +6347,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -6135,6 +6358,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -6147,6 +6371,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -6158,6 +6383,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -6169,6 +6395,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -6188,6 +6415,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -6207,6 +6435,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -6216,6 +6445,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -6235,6 +6465,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -6245,6 +6476,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -6255,6 +6487,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -6265,6 +6498,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -6294,6 +6528,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6306,6 +6541,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6316,6 +6552,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6326,6 +6563,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6366,6 +6604,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6411,6 +6650,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_34_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_34_.yml index 54c9c5d91..f2a588a84 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_34_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_34_.yml @@ -1875,6 +1875,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1889,6 +1890,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1915,6 +1917,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1932,6 +1935,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1948,6 +1952,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1960,6 +1965,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1979,6 +1985,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -2011,6 +2018,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -2043,6 +2051,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -2059,6 +2068,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -2070,6 +2080,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -2085,6 +2096,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -2096,6 +2108,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -2119,6 +2132,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2142,6 +2156,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2156,6 +2171,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2168,6 +2184,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2191,6 +2208,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2201,6 +2219,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2217,6 +2236,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2229,6 +2249,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2244,6 +2265,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2258,6 +2280,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2270,6 +2293,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2286,6 +2310,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2306,6 +2331,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2316,6 +2342,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2341,6 +2368,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2355,6 +2383,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2369,6 +2398,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2380,6 +2410,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2398,6 +2429,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2412,6 +2444,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2447,6 +2480,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2465,6 +2499,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2483,6 +2518,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2501,6 +2537,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2518,6 +2555,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2533,6 +2571,7 @@ iteration_tag_info: complex: !!set hubbard1DensityMatrix: null solverParameters: null + name: hubbard1Iteration optional: !!set hubbard1DensityMatrix: null hubbard1Distance: null @@ -2550,6 +2589,7 @@ iteration_tag_info: ./hubbard1Iteration/hubbard1DensityMatrix: attribs: !!set {} complex: !!set {} + name: hubbard1DensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2571,6 +2611,7 @@ iteration_tag_info: muMatch: null spin: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2582,6 +2623,7 @@ iteration_tag_info: elementDistance: null occupationDistance: null complex: !!set {} + name: hubbard1Distance optional: !!set {} optional_attribs: {} order: [] @@ -2596,6 +2638,7 @@ iteration_tag_info: l: null occupation: null complex: !!set {} + name: solverParameters optional: !!set crystalField: null exchange: null @@ -2621,6 +2664,7 @@ iteration_tag_info: attribs: !!set factor: null complex: !!set {} + name: crystalField optional: !!set {} optional_attribs: {} order: [] @@ -2633,6 +2677,7 @@ iteration_tag_info: l: null moment: null complex: !!set {} + name: exchange optional: !!set {} optional_attribs: {} order: [] @@ -2644,6 +2689,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: socParameter optional: !!set {} optional_attribs: units: null @@ -2654,6 +2700,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2674,6 +2721,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2683,6 +2731,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2698,6 +2747,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2708,6 +2758,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set globalMagMoment: null localMagMoment: null @@ -2732,6 +2783,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: globalMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2743,6 +2795,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: localMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2756,6 +2809,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2765,6 +2819,7 @@ iteration_tag_info: ./noncollinearTorque: attribs: !!set {} complex: !!set {} + name: noncollinearTorque optional: !!set torque: null optional_attribs: {} @@ -2783,6 +2838,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torque optional: !!set {} optional_attribs: {} order: [] @@ -2792,6 +2848,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2809,6 +2866,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2819,6 +2877,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2837,6 +2896,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2848,6 +2908,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2862,6 +2923,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2879,6 +2941,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2889,6 +2952,7 @@ iteration_tag_info: attribs: !!set {} complex: !!set slaterIntegral: null + name: slaterIntegrals optional: !!set slaterIntegral: null optional_attribs: {} @@ -2907,6 +2971,7 @@ iteration_tag_info: screening: null spin: null complex: !!set {} + name: slaterIntegral optional: !!set state: null optional_attribs: @@ -2926,6 +2991,7 @@ iteration_tag_info: n: null units: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2937,6 +3003,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2949,6 +3016,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2969,6 +3037,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2984,6 +3053,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -3043,6 +3113,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -3055,6 +3126,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -3066,6 +3138,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -3081,6 +3154,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -3093,6 +3167,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -3105,6 +3180,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -3117,6 +3193,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3129,6 +3206,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3141,6 +3219,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -3153,6 +3232,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -3165,6 +3245,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -3177,6 +3258,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -3193,6 +3275,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -3205,6 +3288,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -3217,6 +3301,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -3229,6 +3314,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: vdWEnergy optional: !!set {} optional_attribs: units: null @@ -3240,6 +3326,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -3262,6 +3349,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -3274,6 +3362,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -3297,6 +3386,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3320,6 +3410,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3334,6 +3425,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3346,6 +3438,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3369,6 +3462,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3379,6 +3473,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3395,6 +3490,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3407,6 +3503,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3422,6 +3519,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3436,6 +3534,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3906,6 +4005,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3927,6 +4027,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3939,6 +4040,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3957,6 +4059,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3974,6 +4077,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -3991,6 +4095,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -4061,6 +4166,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -4079,6 +4185,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4092,6 +4199,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -4106,6 +4214,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4121,6 +4230,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -4138,6 +4248,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4153,6 +4264,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4172,6 +4284,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4181,6 +4294,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4211,6 +4325,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4239,6 +4354,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4251,6 +4367,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4263,6 +4380,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4279,6 +4397,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4294,6 +4413,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4308,6 +4428,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4324,6 +4445,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4342,6 +4464,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4364,6 +4487,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4382,6 +4506,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4394,6 +4519,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4416,6 +4542,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4434,6 +4561,7 @@ tag_info: greensfCalculation: null ldaHIA: null torgueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4486,6 +4614,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4497,6 +4626,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4521,6 +4651,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4534,6 +4665,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4545,6 +4677,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4560,6 +4693,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4579,6 +4713,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4588,6 +4723,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4618,6 +4754,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4646,6 +4783,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4658,6 +4796,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4670,6 +4809,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4686,6 +4826,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4701,6 +4842,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4715,6 +4857,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4731,6 +4874,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4749,6 +4893,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4768,6 +4913,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4782,6 +4928,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4798,6 +4945,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torgueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4810,6 +4958,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torgueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4835,6 +4984,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4872,6 +5022,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4889,6 +5040,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4908,6 +5060,7 @@ tag_info: spex: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4934,6 +5087,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4965,6 +5119,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -4986,6 +5141,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -5018,6 +5174,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -5035,6 +5192,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -5050,6 +5208,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -5063,6 +5222,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -5082,6 +5242,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -5104,6 +5265,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -5125,6 +5287,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -5158,6 +5321,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -5177,6 +5341,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -5197,6 +5362,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -5212,6 +5378,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -5230,6 +5397,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -5248,6 +5416,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -5268,6 +5437,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -5283,6 +5453,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -5294,6 +5465,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5320,6 +5492,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5335,6 +5508,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5351,6 +5525,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5365,6 +5540,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5378,6 +5554,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5393,6 +5570,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set a2: null optional_attribs: {} @@ -5421,6 +5599,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5432,6 +5611,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5442,6 +5622,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5461,6 +5642,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: c optional: !!set {} optional_attribs: scale: '1.0' @@ -5477,6 +5659,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5495,6 +5678,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5505,6 +5689,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5523,6 +5708,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5544,6 +5730,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5558,6 +5745,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: filmLattice optional: !!set a2: null vacuumEnergyParameters: null @@ -5586,6 +5774,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a1 optional: !!set {} optional_attribs: scale: '1.0' @@ -5597,6 +5786,7 @@ tag_info: attribs: !!set scale: null complex: !!set {} + name: a2 optional: !!set {} optional_attribs: scale: '1.0' @@ -5607,6 +5797,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5628,6 +5819,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5639,6 +5831,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5650,6 +5843,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5668,6 +5862,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5683,6 +5878,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5695,6 +5891,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5713,6 +5910,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5723,6 +5921,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5738,6 +5937,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5747,6 +5947,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5762,6 +5963,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5771,6 +5973,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5794,6 +5997,7 @@ tag_info: plotting: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5835,6 +6039,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5857,6 +6062,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5869,6 +6075,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5894,6 +6101,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5914,6 +6122,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5926,6 +6135,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5938,6 +6148,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5965,6 +6176,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5988,6 +6200,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -6004,6 +6217,7 @@ tag_info: supercellZ: null unfoldBand: null complex: !!set {} + name: unfoldingBand optional: !!set {} optional_attribs: {} order: [] @@ -6023,6 +6237,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -6051,6 +6266,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -6074,6 +6290,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -6087,6 +6304,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -6098,6 +6316,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -6112,6 +6331,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -6124,6 +6344,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -6139,6 +6360,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -6164,6 +6386,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -6174,6 +6397,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -6186,6 +6410,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -6197,6 +6422,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -6208,6 +6434,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -6227,6 +6454,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -6246,6 +6474,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -6255,6 +6484,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -6274,6 +6504,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -6284,6 +6515,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -6294,6 +6526,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -6304,6 +6537,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -6333,6 +6567,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6345,6 +6580,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6355,6 +6591,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6365,6 +6602,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6405,6 +6643,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6450,6 +6689,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_35_.yml b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_35_.yml index 39671b599..c31ea9a02 100644 --- a/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_35_.yml +++ b/tests/parsers/test_schema_dict/test_outschema_dict_0_35_0_35_.yml @@ -1879,6 +1879,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FermiEnergy optional: !!set {} optional_attribs: units: null @@ -1893,6 +1894,7 @@ iteration_tag_info: qPoints: null units: null complex: !!set {} + name: Forcetheorem_DMI optional: !!set Entry: null allAtoms: null @@ -1919,6 +1921,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: phi: null @@ -1936,6 +1939,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: allAtoms optional: !!set {} optional_attribs: atomtype: null @@ -1952,6 +1956,7 @@ iteration_tag_info: q: null theta: null complex: !!set {} + name: singleAtom optional: !!set {} optional_attribs: atomtype: null @@ -1964,6 +1969,7 @@ iteration_tag_info: Configs: null units: null complex: !!set {} + name: Forcetheorem_JIJ optional: !!set Config: null optional_attribs: {} @@ -1983,6 +1989,7 @@ iteration_tag_info: phase: null q: null complex: !!set {} + name: Config optional: !!set {} optional_attribs: {} order: [] @@ -2015,6 +2022,7 @@ iteration_tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: Forcetheorem_Loop optional: !!set {} optional_attribs: {} order: @@ -2047,6 +2055,7 @@ iteration_tag_info: Angles: null units: null complex: !!set {} + name: Forcetheorem_MAE optional: !!set Angle: null optional_attribs: {} @@ -2063,6 +2072,7 @@ iteration_tag_info: phi: null theta: null complex: !!set {} + name: Angle optional: !!set {} optional_attribs: {} order: [] @@ -2074,6 +2084,7 @@ iteration_tag_info: qvectors: null units: null complex: !!set {} + name: Forcetheorem_SSDISP optional: !!set Entry: null optional_attribs: {} @@ -2089,6 +2100,7 @@ iteration_tag_info: ev-sum: null q: null complex: !!set {} + name: Entry optional: !!set {} optional_attribs: {} order: [] @@ -2100,6 +2112,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: allElectronCharges optional: !!set fixedCharges: null mtCharges: null @@ -2123,6 +2136,7 @@ iteration_tag_info: ./allElectronCharges/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -2146,6 +2160,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2160,6 +2175,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2172,6 +2188,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -2195,6 +2212,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -2205,6 +2223,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -2221,6 +2240,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -2233,6 +2253,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -2248,6 +2269,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -2262,6 +2284,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -2274,6 +2297,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: bandgap optional: !!set {} optional_attribs: units: null @@ -2290,6 +2314,7 @@ iteration_tag_info: lostElectrons: null spin: null complex: !!set {} + name: coreStates optional: !!set state: null optional_attribs: @@ -2310,6 +2335,7 @@ iteration_tag_info: n: null weight: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2320,6 +2346,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: densityConvergence optional: !!set chargeDensity: null overallChargeDensity: null @@ -2345,6 +2372,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: chargeDensity optional: !!set {} optional_attribs: spin: null @@ -2359,6 +2387,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: overallChargeDensity optional: !!set {} optional_attribs: spin: null @@ -2373,6 +2402,7 @@ iteration_tag_info: spin: null units: null complex: !!set {} + name: spinDensity optional: !!set {} optional_attribs: spin: null @@ -2384,6 +2414,7 @@ iteration_tag_info: ./eigenvalues: attribs: !!set {} complex: !!set {} + name: eigenvalues optional: !!set {} optional_attribs: {} order: @@ -2402,6 +2433,7 @@ iteration_tag_info: k_z: null spin: null complex: !!set {} + name: eigenvaluesAt optional: !!set {} optional_attribs: k_x: null @@ -2416,6 +2448,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: energyParameters optional: !!set atomicEP: null heAtomicEP: null @@ -2451,6 +2484,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: atomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2469,6 +2503,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2487,6 +2522,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: heloAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2505,6 +2541,7 @@ iteration_tag_info: spin: null value: null complex: !!set {} + name: loAtomicEP optional: !!set {} optional_attribs: branchhighest: null @@ -2522,6 +2559,7 @@ iteration_tag_info: vzIR: null vzInf: null complex: !!set {} + name: vacuumEP optional: !!set {} optional_attribs: spin: '1' @@ -2537,6 +2575,7 @@ iteration_tag_info: complex: !!set hubbard1DensityMatrix: null solverParameters: null + name: hubbard1Iteration optional: !!set hubbard1DensityMatrix: null hubbard1Distance: null @@ -2554,6 +2593,7 @@ iteration_tag_info: ./hubbard1Iteration/hubbard1DensityMatrix: attribs: !!set {} complex: !!set {} + name: hubbard1DensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2575,6 +2615,7 @@ iteration_tag_info: muMatch: null spin: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2586,6 +2627,7 @@ iteration_tag_info: elementDistance: null occupationDistance: null complex: !!set {} + name: hubbard1Distance optional: !!set {} optional_attribs: {} order: [] @@ -2600,6 +2642,7 @@ iteration_tag_info: l: null occupation: null complex: !!set {} + name: solverParameters optional: !!set crystalField: null exchange: null @@ -2625,6 +2668,7 @@ iteration_tag_info: attribs: !!set factor: null complex: !!set {} + name: crystalField optional: !!set {} optional_attribs: {} order: [] @@ -2637,6 +2681,7 @@ iteration_tag_info: l: null moment: null complex: !!set {} + name: exchange optional: !!set {} optional_attribs: {} order: [] @@ -2648,6 +2693,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: socParameter optional: !!set {} optional_attribs: units: null @@ -2658,6 +2704,7 @@ iteration_tag_info: ./ldaUDensityMatrix: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrix optional: !!set densityMatrixFor: null optional_attribs: {} @@ -2678,6 +2725,7 @@ iteration_tag_info: spin: null uIndex: null complex: !!set {} + name: densityMatrixFor optional: !!set {} optional_attribs: {} order: [] @@ -2687,6 +2735,7 @@ iteration_tag_info: ./ldaUDensityMatrixConvergence: attribs: !!set {} complex: !!set {} + name: ldaUDensityMatrixConvergence optional: !!set distance: null optional_attribs: {} @@ -2702,6 +2751,7 @@ iteration_tag_info: distance: null spin: null complex: !!set {} + name: distance optional: !!set {} optional_attribs: {} order: [] @@ -2712,6 +2762,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: magneticMomentsInMTSpheres optional: !!set globalMagMoment: null localMagMoment: null @@ -2736,6 +2787,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: globalMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2747,6 +2799,7 @@ iteration_tag_info: atomType: null vec: null complex: !!set {} + name: localMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2760,6 +2813,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: magneticMoment optional: !!set {} optional_attribs: {} order: [] @@ -2769,6 +2823,7 @@ iteration_tag_info: ./noncollinearTorque: attribs: !!set {} complex: !!set {} + name: noncollinearTorque optional: !!set torque: null optional_attribs: {} @@ -2787,6 +2842,7 @@ iteration_tag_info: sigma_z: null units: null complex: !!set {} + name: torque optional: !!set {} optional_attribs: {} order: [] @@ -2796,6 +2852,7 @@ iteration_tag_info: ./onSiteExchangeSplitting: attribs: !!set {} complex: !!set {} + name: onSiteExchangeSplitting optional: !!set excSplit: null optional_attribs: {} @@ -2813,6 +2870,7 @@ iteration_tag_info: l: null units: null complex: !!set {} + name: excSplit optional: !!set {} optional_attribs: {} order: [] @@ -2823,6 +2881,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: orbitalMagneticMomentsInMTSpheres optional: !!set orbMagMoment: null optional_attribs: @@ -2841,6 +2900,7 @@ iteration_tag_info: spinDownCharge: null spinUpCharge: null complex: !!set {} + name: orbMagMoment optional: !!set {} optional_attribs: {} order: [] @@ -2852,6 +2912,7 @@ iteration_tag_info: energy: null complex: !!set occupations: null + name: rdmft optional: !!set occupations: null optional_attribs: {} @@ -2866,6 +2927,7 @@ iteration_tag_info: kpoint: null spin: null complex: !!set {} + name: occupations optional: !!set state: null optional_attribs: {} @@ -2883,6 +2945,7 @@ iteration_tag_info: index: null occupation: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2893,6 +2956,7 @@ iteration_tag_info: attribs: !!set {} complex: !!set slaterIntegral: null + name: slaterIntegrals optional: !!set slaterIntegral: null optional_attribs: {} @@ -2911,6 +2975,7 @@ iteration_tag_info: screening: null spin: null complex: !!set {} + name: slaterIntegral optional: !!set state: null optional_attribs: @@ -2930,6 +2995,7 @@ iteration_tag_info: n: null units: null complex: !!set {} + name: state optional: !!set {} optional_attribs: {} order: [] @@ -2941,6 +3007,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumValenceSingleParticleEnergies optional: !!set {} optional_attribs: units: null @@ -2953,6 +3020,7 @@ iteration_tag_info: units: null complex: !!set compositeTimer: null + name: timing optional: !!set compositeTimer: null timer: null @@ -2973,6 +3041,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: timer optional: !!set {} optional_attribs: units: null @@ -2988,6 +3057,7 @@ iteration_tag_info: complex: !!set atomTypeDependentContributions: null sumOfEigenvalues: null + name: totalEnergy optional: !!set FockExchangeEnergyCore: null FockExchangeEnergyValence: null @@ -3047,6 +3117,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyCore optional: !!set {} optional_attribs: units: null @@ -3059,6 +3130,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: FockExchangeEnergyValence optional: !!set {} optional_attribs: units: null @@ -3070,6 +3142,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: atomTypeDependentContributions optional: !!set MadelungTerm: null electronNucleiInteractionDifferentMTs: null @@ -3085,6 +3158,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: MadelungTerm optional: !!set {} optional_attribs: units: null @@ -3097,6 +3171,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: electronNucleiInteractionDifferentMTs optional: !!set {} optional_attribs: units: null @@ -3109,6 +3184,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: chargeDenXCDenIntegral optional: !!set {} optional_attribs: units: null @@ -3121,6 +3197,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityCoulombPotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3133,6 +3210,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: densityEffectivePotentialIntegral optional: !!set {} optional_attribs: units: null @@ -3145,6 +3223,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: dftUCorrection optional: !!set {} optional_attribs: units: null @@ -3157,6 +3236,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: extrapolationTo0K optional: !!set {} optional_attribs: units: null @@ -3169,6 +3249,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: freeEnergy optional: !!set {} optional_attribs: units: null @@ -3181,6 +3262,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: sumOfEigenvalues optional: !!set coreElectrons: null valenceElectrons: null @@ -3197,6 +3279,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: units: null @@ -3209,6 +3292,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: valenceElectrons optional: !!set {} optional_attribs: units: null @@ -3221,6 +3305,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: tkbTimesEntropy optional: !!set {} optional_attribs: units: null @@ -3233,6 +3318,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: vdWEnergy optional: !!set {} optional_attribs: units: null @@ -3244,6 +3330,7 @@ iteration_tag_info: attribs: !!set units: null complex: !!set {} + name: totalForcesOnRepresentativeAtoms optional: !!set forceTotal: null optional_attribs: @@ -3266,6 +3353,7 @@ iteration_tag_info: y: null z: null complex: !!set {} + name: forceTotal optional: !!set {} optional_attribs: units: null @@ -3278,6 +3366,7 @@ iteration_tag_info: complex: !!set fixedCharges: null mtCharges: null + name: valenceDensity optional: !!set fixedCharges: null mtCharges: null @@ -3301,6 +3390,7 @@ iteration_tag_info: ./valenceDensity/fixedCharges: attribs: !!set {} complex: !!set {} + name: fixedCharges optional: !!set spinDependentCharge: null totalCharge: null @@ -3324,6 +3414,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3338,6 +3429,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3350,6 +3442,7 @@ iteration_tag_info: spin: null complex: !!set mtJcharge: null + name: mtCharges optional: !!set mtCharge: null mtJcharge: null @@ -3373,6 +3466,7 @@ iteration_tag_info: s: null total: null complex: !!set {} + name: mtCharge optional: !!set {} optional_attribs: {} order: [] @@ -3383,6 +3477,7 @@ iteration_tag_info: attribs: !!set atomType: null complex: !!set {} + name: mtJcharge optional: !!set {} optional_attribs: {} order: @@ -3399,6 +3494,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: highJ optional: !!set {} optional_attribs: {} order: [] @@ -3411,6 +3507,7 @@ iteration_tag_info: f: null p: null complex: !!set {} + name: lowJ optional: !!set {} optional_attribs: {} order: [] @@ -3426,6 +3523,7 @@ iteration_tag_info: vacuum1: null vacuum2: null complex: !!set {} + name: spinDependentCharge optional: !!set {} optional_attribs: spin: '1' @@ -3440,6 +3538,7 @@ iteration_tag_info: units: null value: null complex: !!set {} + name: totalCharge optional: !!set {} optional_attribs: units: null @@ -3915,6 +4014,7 @@ tag_info: parallelSetup: null programVersion: null scfLoop: null + name: fleurOutput optional: !!set ERROR: null endDateAndTime: null @@ -3936,6 +4036,7 @@ tag_info: attribs: !!set Message: null complex: !!set {} + name: ERROR optional: !!set {} optional_attribs: {} order: [] @@ -3948,6 +4049,7 @@ tag_info: time: null zone: null complex: !!set {} + name: endDateAndTime optional: !!set {} optional_attribs: {} order: [] @@ -3966,6 +4068,7 @@ tag_info: forceTheorem: null output: null relaxation: null + name: fleurInput optional: !!set comment: null constants: null @@ -3983,6 +4086,7 @@ tag_info: attribs: !!set {} complex: !!set atomGroup: null + name: atomGroups optional: !!set {} optional_attribs: {} order: @@ -4000,6 +4104,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: atomGroup optional: !!set atomicCutoffs: null cFCoeffs: null @@ -4070,6 +4175,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: absPos optional: !!set {} optional_attribs: alpha: null @@ -4088,6 +4194,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4101,6 +4208,7 @@ tag_info: potential: null remove4f: null complex: !!set {} + name: cFCoeffs optional: !!set {} optional_attribs: remove4f: F @@ -4115,6 +4223,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4130,6 +4239,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: filmPos optional: !!set {} optional_attribs: alpha: null @@ -4147,6 +4257,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4163,6 +4274,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -4183,6 +4295,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4192,6 +4305,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4222,6 +4336,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4250,6 +4365,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4262,6 +4378,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4274,6 +4391,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4290,6 +4408,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4305,6 +4424,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4319,6 +4439,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4335,6 +4456,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4353,6 +4475,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4375,6 +4498,7 @@ tag_info: label: null wannier: null complex: !!set {} + name: relPos optional: !!set {} optional_attribs: alpha: null @@ -4393,6 +4517,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4405,6 +4530,7 @@ tag_info: /fleurOutput/fleurInput/atomGroups/atomGroup/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4427,6 +4553,7 @@ tag_info: attribs: !!set {} complex: !!set species: null + name: atomSpecies optional: !!set {} optional_attribs: {} order: @@ -4445,6 +4572,7 @@ tag_info: greensfCalculation: null ldaHIA: null torqueCalculation: null + name: species optional: !!set energyParameters: null force: null @@ -4501,6 +4629,7 @@ tag_info: lmaxAPW: null lnonsphr: null complex: !!set {} + name: atomicCutoffs optional: !!set {} optional_attribs: lmaxapw: null @@ -4512,6 +4641,7 @@ tag_info: attribs: !!set flipSpins: null complex: !!set {} + name: electronConfig optional: !!set stateOccupation: null valenceConfig: null @@ -4536,6 +4666,7 @@ tag_info: spinUp: null state: null complex: !!set {} + name: stateOccupation optional: !!set {} optional_attribs: {} order: [] @@ -4549,6 +4680,7 @@ tag_info: p: null s: null complex: !!set {} + name: energyParameters optional: !!set {} optional_attribs: {} order: [] @@ -4560,6 +4692,7 @@ tag_info: calculate: null relaxXYZ: null complex: !!set {} + name: force optional: !!set {} optional_attribs: relaxxyz: TTT @@ -4576,6 +4709,7 @@ tag_info: nshells: null complex: !!set matrixElements: null + name: greensfCalculation optional: !!set {} optional_attribs: k_resolved: F @@ -4596,6 +4730,7 @@ tag_info: p: null s: null complex: !!set {} + name: diagElements optional: !!set {} optional_attribs: {} order: [] @@ -4605,6 +4740,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/greensfCalculation/matrixElements: attribs: !!set {} complex: !!set {} + name: matrixElements optional: !!set {} optional_attribs: {} order: @@ -4635,6 +4771,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaHIA optional: !!set addArg: null cFCoeff: null @@ -4663,6 +4800,7 @@ tag_info: key: null value: null complex: !!set {} + name: addArg optional: !!set {} optional_attribs: {} order: [] @@ -4675,6 +4813,7 @@ tag_info: m: null value: null complex: !!set {} + name: cFCoeff optional: !!set {} optional_attribs: {} order: [] @@ -4687,6 +4826,7 @@ tag_info: init_mom: null l: null complex: !!set {} + name: exc optional: !!set {} optional_attribs: init_mom: calc @@ -4699,6 +4839,7 @@ tag_info: l: null n: null complex: !!set {} + name: ldaOPC optional: !!set {} optional_attribs: {} order: [] @@ -4714,6 +4855,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: phi: '0.0' @@ -4729,6 +4871,7 @@ tag_info: n: null type: null complex: !!set {} + name: lo optional: !!set {} optional_attribs: ederiv: '0' @@ -4743,6 +4886,7 @@ tag_info: flipSpinTheta: null magMom: null complex: !!set {} + name: modInitDen optional: !!set {} optional_attribs: flipspinphi: '0.0' @@ -4759,6 +4903,7 @@ tag_info: logIncrement: null radius: null complex: !!set {} + name: mtSphere optional: !!set {} optional_attribs: {} order: [] @@ -4777,6 +4922,7 @@ tag_info: l_mtNocoPot: null l_relaxSQA: null complex: !!set {} + name: nocoParams optional: !!set {} optional_attribs: b_cons_x: null @@ -4796,6 +4942,7 @@ tag_info: lcutwf: null select: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: select: 4 0 4 2 @@ -4810,6 +4957,7 @@ tag_info: socscale: null vca_charge: null complex: !!set {} + name: special optional: !!set {} optional_attribs: b_field_mt: '0.0' @@ -4826,6 +4974,7 @@ tag_info: label: null complex: !!set greensfElements: null + name: torqueCalculation optional: !!set {} optional_attribs: kkintgrcutoff: calc @@ -4838,6 +4987,7 @@ tag_info: /fleurOutput/fleurInput/atomSpecies/species/torqueCalculation/greensfElements: attribs: !!set {} complex: !!set {} + name: greensfElements optional: !!set {} optional_attribs: {} order: @@ -4863,6 +5013,7 @@ tag_info: greensFunction: null magnetism: null xcFunctional: null + name: calculationSetup optional: !!set expertModes: null fields: null @@ -4900,6 +5051,7 @@ tag_info: kcrel: null l_core_confpot: null complex: !!set {} + name: coreElectrons optional: !!set {} optional_attribs: coretail_lmax: '0' @@ -4917,6 +5069,7 @@ tag_info: Kmax: null numbands: null complex: !!set {} + name: cutoffs optional: !!set {} optional_attribs: gmaxxc: '0.0' @@ -4938,6 +5091,7 @@ tag_info: vdW_tol: null warp_factor: null complex: !!set {} + name: expertModes optional: !!set {} optional_attribs: eig66: F @@ -4966,6 +5120,7 @@ tag_info: sig_b_2: null zsigma: null complex: !!set {} + name: fields optional: !!set shape: null optional_attribs: @@ -4997,6 +5152,7 @@ tag_info: l_f: null qfix: null complex: !!set {} + name: geometryOptimization optional: !!set {} optional_attribs: epsdisp: '0.001' @@ -5017,6 +5173,7 @@ tag_info: minCalcDistance: null outputSphavg: null complex: !!set {} + name: greensFunction optional: !!set {} optional_attribs: intfullradial: F @@ -5048,6 +5205,7 @@ tag_info: n: null sigma: null complex: !!set {} + name: contourDOS optional: !!set {} optional_attribs: label: default @@ -5065,6 +5223,7 @@ tag_info: nmatsub: null sigma: null complex: !!set {} + name: contourRectangle optional: !!set {} optional_attribs: label: default @@ -5080,6 +5239,7 @@ tag_info: label: null n: null complex: !!set {} + name: contourSemicircle optional: !!set {} optional_attribs: label: default @@ -5093,6 +5253,7 @@ tag_info: elup: null ne: null complex: !!set {} + name: realAxis optional: !!set {} optional_attribs: {} order: [] @@ -5112,6 +5273,7 @@ tag_info: minoccDistance: null n_occpm: null complex: !!set {} + name: ldaHIA optional: !!set {} optional_attribs: beta: '100.0' @@ -5135,6 +5297,7 @@ tag_info: mixParam: null spinf: null complex: !!set {} + name: ldaU optional: !!set {} optional_attribs: l_adjenpara: F @@ -5157,6 +5320,7 @@ tag_info: lflip: null swsp: null complex: !!set {} + name: magnetism optional: !!set mtNocoParams: null qsc: null @@ -5190,6 +5354,7 @@ tag_info: mix_RelaxWeightOffD: null mix_constr: null complex: !!set {} + name: mtNocoParams optional: !!set {} optional_attribs: l_constrained: F @@ -5209,6 +5374,7 @@ tag_info: l_sourceFree: null mag_scale: null complex: !!set {} + name: sourceFreeMag optional: !!set {} optional_attribs: l_scalemag: F @@ -5229,6 +5395,7 @@ tag_info: vM: null zrfs1: null complex: !!set {} + name: oneDParams optional: !!set {} optional_attribs: {} order: [] @@ -5244,6 +5411,7 @@ tag_info: lexp: null tolerance: null complex: !!set {} + name: prodBasis optional: !!set {} optional_attribs: ewaldlambda: '3' @@ -5262,6 +5430,7 @@ tag_info: statesAbove: null statesBelow: null complex: !!set {} + name: rdmft optional: !!set {} optional_attribs: occeps: '0.00001' @@ -5280,6 +5449,7 @@ tag_info: precondParam: null spinf: null complex: !!set {} + name: scfLoop optional: !!set {} optional_attribs: maxiterbroyd: '99' @@ -5300,6 +5470,7 @@ tag_info: spav: null theta: null complex: !!set {} + name: soc optional: !!set {} optional_attribs: 'off': F @@ -5315,6 +5486,7 @@ tag_info: qy: null qz: null complex: !!set {} + name: spinSpiralQPointMesh optional: !!set {} optional_attribs: {} order: [] @@ -5326,6 +5498,7 @@ tag_info: name: null relativisticCorrections: null complex: !!set {} + name: xcFunctional optional: !!set LibXCID: null LibXCName: null @@ -5352,6 +5525,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCID optional: !!set {} optional_attribs: etot_correlation: null @@ -5367,6 +5541,7 @@ tag_info: etot_exchange: null exchange: null complex: !!set {} + name: LibXCName optional: !!set {} optional_attribs: etot_correlation: null @@ -5383,6 +5558,7 @@ tag_info: idsprsv: null iggachk: null complex: !!set {} + name: ggaPrinting optional: !!set {} optional_attribs: {} order: [] @@ -5397,6 +5573,7 @@ tag_info: lwb: null ndvgrd: null complex: !!set {} + name: xcParams optional: !!set {} optional_attribs: {} order: [] @@ -5410,6 +5587,7 @@ tag_info: bzIntegration: null filmLattice: null symmetryOperations: null + name: cell optional: !!set {} optional_attribs: {} order: @@ -5425,6 +5603,7 @@ tag_info: scale: null complex: !!set bravaisMatrix: null + name: bulkLattice optional: !!set {} optional_attribs: {} order: @@ -5435,6 +5614,7 @@ tag_info: /fleurOutput/fleurInput/cell/bulkLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5459,6 +5639,7 @@ tag_info: valenceElectrons: null complex: !!set kPointLists: null + name: bzIntegration optional: !!set {} optional_attribs: fermismearingenergy: null @@ -5477,6 +5658,7 @@ tag_info: attribs: !!set listName: null complex: !!set {} + name: kPointListSelection optional: !!set {} optional_attribs: {} order: [] @@ -5487,6 +5669,7 @@ tag_info: attribs: !!set {} complex: !!set kPointList: null + name: kPointLists optional: !!set {} optional_attribs: {} order: @@ -5505,6 +5688,7 @@ tag_info: nz: null type: null complex: !!set {} + name: kPointList optional: !!set {} optional_attribs: count: null @@ -5526,6 +5710,7 @@ tag_info: label: null weight: null complex: !!set {} + name: kPoint optional: !!set {} optional_attribs: label: '' @@ -5541,6 +5726,7 @@ tag_info: complex: !!set bravaisMatrix: null bravaisMatrixFilm: null + name: filmLattice optional: !!set vacuumEnergyParameters: null optional_attribs: {} @@ -5556,6 +5742,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrix: attribs: !!set {} complex: !!set {} + name: bravaisMatrix optional: !!set {} optional_attribs: {} order: @@ -5574,6 +5761,7 @@ tag_info: /fleurOutput/fleurInput/cell/filmLattice/bravaisMatrixFilm: attribs: !!set {} complex: !!set {} + name: bravaisMatrixFilm optional: !!set {} optional_attribs: {} order: @@ -5592,6 +5780,7 @@ tag_info: spinUp: null vacuum: null complex: !!set {} + name: vacuumEnergyParameters optional: !!set {} optional_attribs: spindown: null @@ -5603,6 +5792,7 @@ tag_info: attribs: !!set {} complex: !!set symOp: null + name: symmetryOperations optional: !!set {} optional_attribs: {} order: @@ -5614,6 +5804,7 @@ tag_info: /fleurOutput/fleurInput/cell/symmetryOperations/symOp: attribs: !!set {} complex: !!set {} + name: symOp optional: !!set {} optional_attribs: {} order: @@ -5632,6 +5823,7 @@ tag_info: /fleurOutput/fleurInput/constants: attribs: !!set {} complex: !!set {} + name: constants optional: !!set constant: null optional_attribs: {} @@ -5647,6 +5839,7 @@ tag_info: name: null value: null complex: !!set {} + name: constant optional: !!set {} optional_attribs: {} order: [] @@ -5659,6 +5852,7 @@ tag_info: DMI: null Jij: null spinSpiralDispersion: null + name: forceTheorem optional: !!set {} optional_attribs: {} order: @@ -5677,6 +5871,7 @@ tag_info: theta: null complex: !!set qVectors: null + name: DMI optional: !!set {} optional_attribs: ef_shift: null @@ -5687,6 +5882,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/DMI/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5702,6 +5898,7 @@ tag_info: thetaj: null complex: !!set qVectors: null + name: Jij optional: !!set {} optional_attribs: {} order: [] @@ -5711,6 +5908,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/Jij/qVectors: attribs: !!set {} complex: !!set {} + name: qVectors optional: !!set {} optional_attribs: {} order: @@ -5726,6 +5924,7 @@ tag_info: phi: null theta: null complex: !!set {} + name: MAE optional: !!set {} optional_attribs: {} order: [] @@ -5735,6 +5934,7 @@ tag_info: /fleurOutput/fleurInput/forceTheorem/spinSpiralDispersion: attribs: !!set {} complex: !!set {} + name: spinSpiralDispersion optional: !!set {} optional_attribs: {} order: @@ -5759,6 +5959,7 @@ tag_info: unfoldingBand: null vacuumDOS: null wannier: null + name: output optional: !!set bandDOS: null chargeDensitySlicing: null @@ -5799,6 +6000,7 @@ tag_info: sigma: null storeEVData: null complex: !!set {} + name: bandDOS optional: !!set {} optional_attribs: all_atoms: T @@ -5821,6 +6023,7 @@ tag_info: numkpt: null pallst: null complex: !!set {} + name: chargeDensitySlicing optional: !!set {} optional_attribs: {} order: [] @@ -5833,6 +6036,7 @@ tag_info: disp: null vchk: null complex: !!set {} + name: checks optional: !!set {} optional_attribs: cdinf: F @@ -5858,6 +6062,7 @@ tag_info: numPoints: null verbose: null complex: !!set {} + name: coreSpectrum optional: !!set {} optional_attribs: alpha_ex: '0.024' @@ -5878,6 +6083,7 @@ tag_info: l_eigout: null l_potout: null complex: !!set {} + name: juPhon optional: !!set {} optional_attribs: {} order: [] @@ -5890,6 +6096,7 @@ tag_info: energyUp: null mcd: null complex: !!set {} + name: magneticCircularDichroism optional: !!set {} optional_attribs: {} order: [] @@ -5902,6 +6109,7 @@ tag_info: iplot: null polar: null complex: !!set {} + name: plotting optional: !!set plot: null optional_attribs: @@ -5929,6 +6137,7 @@ tag_info: vecField: null zero: null complex: !!set {} + name: plot optional: !!set {} optional_attribs: cartesian: F @@ -5952,6 +6161,7 @@ tag_info: eonly: null form66: null complex: !!set {} + name: specialOutput optional: !!set {} optional_attribs: bmt: F @@ -5970,6 +6180,7 @@ tag_info: useOlap: null complex: !!set transMat: null + name: unfoldingBand optional: !!set transMat: null optional_attribs: @@ -5982,6 +6193,7 @@ tag_info: /fleurOutput/fleurInput/output/unfoldingBand/transMat: attribs: !!set {} complex: !!set {} + name: transMat optional: !!set {} optional_attribs: {} order: @@ -6010,6 +6222,7 @@ tag_info: tworkf: null vacdos: null complex: !!set {} + name: vacuumDOS optional: !!set layer: null optional_attribs: @@ -6038,6 +6251,7 @@ tag_info: sgwf: null socgwf: null complex: !!set {} + name: wannier optional: !!set bandSelection: null jobList: null @@ -6061,6 +6275,7 @@ tag_info: minSpinDown: null minSpinUp: null complex: !!set {} + name: bandSelection optional: !!set {} optional_attribs: maxspindown: null @@ -6074,6 +6289,7 @@ tag_info: complex: !!set displacements: null relaxation-history: null + name: relaxation optional: !!set displacements: null relaxation-history: null @@ -6085,6 +6301,7 @@ tag_info: /fleurOutput/fleurInput/relaxation/displacements: attribs: !!set {} complex: !!set {} + name: displacements optional: !!set {} optional_attribs: {} order: @@ -6099,6 +6316,7 @@ tag_info: attribs: !!set {} complex: !!set step: null + name: relaxation-history optional: !!set {} optional_attribs: {} order: @@ -6111,6 +6329,7 @@ tag_info: attribs: !!set energy: null complex: !!set {} + name: step optional: !!set {} optional_attribs: {} order: @@ -6126,6 +6345,7 @@ tag_info: complex: !!set kPointList: null volumes: null + name: numericalParameters optional: !!set {} optional_attribs: {} order: @@ -6151,6 +6371,7 @@ tag_info: nat: null ntype: null complex: !!set {} + name: atomsInCell optional: !!set {} optional_attribs: {} order: [] @@ -6161,6 +6382,7 @@ tag_info: attribs: !!set numbands: null complex: !!set {} + name: bands optional: !!set {} optional_attribs: {} order: [] @@ -6173,6 +6395,7 @@ tag_info: nlotot: null nvd: null complex: !!set {} + name: basis optional: !!set {} optional_attribs: {} order: [] @@ -6184,6 +6407,7 @@ tag_info: ng2: null ng3: null complex: !!set {} + name: density optional: !!set {} optional_attribs: {} order: [] @@ -6195,6 +6419,7 @@ tag_info: count: null weightScale: null complex: !!set {} + name: kPointList optional: !!set kPoint: null optional_attribs: {} @@ -6214,6 +6439,7 @@ tag_info: unitCell: null z1: null complex: !!set {} + name: volumes optional: !!set mtVolume: null optional_attribs: @@ -6233,6 +6459,7 @@ tag_info: mtRadius: null mtVolume: null complex: !!set {} + name: mtVolume optional: !!set {} optional_attribs: {} order: [] @@ -6242,6 +6469,7 @@ tag_info: /fleurOutput/parallelSetup: attribs: !!set {} complex: !!set {} + name: parallelSetup optional: !!set mem: null mpi: null @@ -6261,6 +6489,7 @@ tag_info: attribs: !!set memoryPerNode: null complex: !!set {} + name: mem optional: !!set {} optional_attribs: {} order: [] @@ -6271,6 +6500,7 @@ tag_info: attribs: !!set mpiProcesses: null complex: !!set {} + name: mpi optional: !!set {} optional_attribs: {} order: [] @@ -6281,6 +6511,7 @@ tag_info: attribs: !!set ompThreads: null complex: !!set {} + name: openMP optional: !!set {} optional_attribs: {} order: [] @@ -6291,6 +6522,7 @@ tag_info: attribs: !!set version: null complex: !!set {} + name: programVersion optional: !!set additionalCompilerFlags: null compilationInfo: null @@ -6320,6 +6552,7 @@ tag_info: link: null user: null complex: !!set {} + name: compilationInfo optional: !!set {} optional_attribs: {} order: [] @@ -6332,6 +6565,7 @@ tag_info: lastCommitHash: null version: null complex: !!set {} + name: gitInfo optional: !!set {} optional_attribs: {} order: [] @@ -6342,6 +6576,7 @@ tag_info: attribs: !!set type: null complex: !!set {} + name: precision optional: !!set {} optional_attribs: {} order: [] @@ -6352,6 +6587,7 @@ tag_info: attribs: !!set {} complex: !!set iteration: null + name: scfLoop optional: !!set iteration: null optional_attribs: {} @@ -6392,6 +6628,7 @@ tag_info: totalEnergy: null totalForcesOnRepresentativeAtoms: null valenceDensity: null + name: iteration optional: !!set Forcetheorem_DMI: null Forcetheorem_JIJ: null @@ -6437,6 +6674,7 @@ tag_info: time: null zone: null complex: !!set {} + name: startDateAndTime optional: !!set {} optional_attribs: {} order: [] diff --git a/tests/test_kkr_plotting.py b/tests/test_kkr_plotting.py index 13cfa25fb..283740cba 100644 --- a/tests/test_kkr_plotting.py +++ b/tests/test_kkr_plotting.py @@ -21,82 +21,91 @@ DIR = Path(__file__).parent.resolve() -class Test_kkr_plotting: - """ - Test for KKR plotting functions - """ - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/voronoi/'), filename='test.png') - def test_plot_shapefun(self): - # clear previous figure, if still there - gcf().clear() - pos, out = read_shapefun(os.fspath(DIR / Path('files/voronoi/'))) - plot_shapefun(pos, out, 'all') - # need to return the figure in order for mpl checks to work - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), - filename='test.png', - tolerance=5) - def test_plot_dos(self): - gcf().clear() - dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/'))) - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test2.png') - def test_plot_dos2(self): - gcf().clear() - dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), - units='eV_rel', - nofig=True, - allatoms=True, - totonly=False) - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test3.png') - def test_plot_dos3(self): - gcf().clear() - dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), - units='eV_rel', - nofig=True, - allatoms=True, - filled=True, - normalized=True, - xyswitch=True, - color='r') - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test4.png') - def test_plot_dos4(self): - gcf().clear() - dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), - units='eV_rel', - nofig=True, - allatoms=True, - lm=list(range(1, 5))) - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test.png') - def test_plot_qdos(self): - gcf().clear() - dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), reload_data=True) - title('') - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test2.png') - def test_plot_qdos2(self): - gcf().clear() - dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), - reload_data=True, - ratios=False, - units='eV_rel', - clrbar=False, - shading='nearest') - title('') - return gcf() - - @pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos_FS/'), filename='test.png') - def test_plot_qdos_FS(self): - gcf().clear() - FSqdos2D(os.fspath(DIR / Path('files/kkr/kkr_run_qdos_FS/')), reload_data=True) - return gcf() +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/voronoi/'), filename='test.png') +def test_plot_shapefun(): + # clear previous figure, if still there + gcf().clear() + pos, out = read_shapefun(os.fspath(DIR / Path('files/voronoi/'))) + plot_shapefun(pos, out, 'all') + # need to return the figure in order for mpl checks to work + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), + filename='test.png', + tolerance=5) +def test_plot_dos(): + gcf().clear() + dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/'))) + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test2.png') +def test_plot_dos2(): + gcf().clear() + dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), + units='eV_rel', + nofig=True, + allatoms=True, + totonly=False) + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test3.png') +def test_plot_dos3(): + gcf().clear() + dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), + units='eV_rel', + nofig=True, + allatoms=True, + filled=True, + normalized=True, + xyswitch=True, + color='r') + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_dos_output/'), filename='test4.png') +def test_plot_dos4(): + gcf().clear() + dosplot(os.fspath(DIR / Path('files/kkr/kkr_run_dos_output/')), + units='eV_rel', + nofig=True, + allatoms=True, + lm=list(range(1, 5))) + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test.png') +def test_plot_qdos(): + gcf().clear() + dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), reload_data=True) + title('') + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos/'), filename='test2.png') +def test_plot_qdos2(): + gcf().clear() + dispersionplot(os.fspath(DIR / Path('files/kkr/kkr_run_qdos')), + reload_data=True, + ratios=False, + units='eV_rel', + clrbar=False, + shading='nearest') + title('') + return gcf() + + +@pytest.mark.skipif(os.name == 'nt', reason='Broken on Windows') +@pytest.mark.mpl_image_compare(baseline_dir=DIR / Path('files/kkr/kkr_run_qdos_FS/'), filename='test.png') +def test_plot_qdos_FS(): + gcf().clear() + FSqdos2D(os.fspath(DIR / Path('files/kkr/kkr_run_qdos_FS/')), reload_data=True) + return gcf() diff --git a/tests/test_kkrparams.py b/tests/test_kkrparams.py index 2979c8de6..104101b6e 100644 --- a/tests/test_kkrparams.py +++ b/tests/test_kkrparams.py @@ -210,9 +210,11 @@ def test_fill_inputfile_filehandle(self, file_regression): MIXFAC=0.05, SCFSTEPS=1, XC='LDA-VWN') - with tempfile.NamedTemporaryFile('r') as tmp: - p.fill_keywords_to_inputfile(output=tmp.name) - file_content = tmp.read() + with tempfile.TemporaryDirectory('w') as td: + p.fill_keywords_to_inputfile(output=Path(td) / 'out') + + with open(Path(td) / 'out', encoding='utf-8') as file: + file_content = file.read() file_regression.check(file_content) @@ -361,8 +363,8 @@ def test_fill_inputfile_all_keys(self): p.set_multiple_values(NATYP=natyp, SITE=cpa_sites) p.set_value('', cpa_conc) p.set_value('FILES', ['output.pot', '']) - with tempfile.NamedTemporaryFile() as tmp: - p.fill_keywords_to_inputfile(is_voro_calc=True, output=tmp.name) + with tempfile.TemporaryDirectory('w') as td: + p.fill_keywords_to_inputfile(is_voro_calc=True, output=Path(td) / 'out') def test_set_rmtcore(self): #test rmtcore @@ -379,9 +381,12 @@ def test_set_rmtcore(self): bravais = array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) k = kkrparams(**para_dict) k.set_multiple_values(ZATOM=zatom, NAEZ=natom, ALATBASIS=alat, RBASIS=positions, BRAVAIS=bravais) - with tempfile.NamedTemporaryFile('r') as tmp: - k.fill_keywords_to_inputfile(output=tmp.name) - txt = tmp.readlines() + + with tempfile.TemporaryDirectory('w') as td: + k.fill_keywords_to_inputfile(output=Path(td) / 'out') + + with open(Path(td) / 'out', encoding='utf-8') as file: + txt = file.readlines() naez = int(txt[search_string('NAEZ', txt)].split()[-1]) rmtcore = [] @@ -419,9 +424,11 @@ def test_set_kkrimp_params_full(self, file_regression): MIXFAC=0.05, SCFSTEPS=1, XC='LDA-VWN') - with tempfile.NamedTemporaryFile('r') as tmp: - p.fill_keywords_to_inputfile(output=tmp.name) - file_content = tmp.read() + with tempfile.TemporaryDirectory('w') as td: + p.fill_keywords_to_inputfile(output=Path(td) / 'out') + + with open(Path(td) / 'out', encoding='utf-8') as file: + file_content = file.read() file_regression.check(file_content) @@ -554,9 +561,11 @@ def test_set_potname_empty(self): BRAVAIS=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], ALATBASIS=1, FILES=['', 'shapenew']) - with tempfile.NamedTemporaryFile('r') as tmp: - p.fill_keywords_to_inputfile(output=tmp.name) - txt = tmp.readlines() + with tempfile.TemporaryDirectory('w') as td: + p.fill_keywords_to_inputfile(output=Path(td) / 'out') + + with open(Path(td) / 'out', encoding='utf-8') as file: + txt = file.readlines() itmp = search_string('FILES', txt) potname = txt[itmp + 2].split()[0] shapename = txt[itmp + 4].split()[0] diff --git a/tests/tools/test_greensfunction.py b/tests/tools/test_greensfunction.py index d26df79cc..664bf0c04 100644 --- a/tests/tools/test_greensfunction.py +++ b/tests/tools/test_greensfunction.py @@ -30,6 +30,7 @@ def test_greensfunction_sphavg(test_file): assert gf.sphavg assert isinstance(gf.energy_dependence(spin=1), np.ndarray) + assert not np.isnan(gf.energy_dependence(spin=1)).any() assert gf.energy_dependence(spin=1).shape == (128, 5, 5) #(nz,2*l+1,2*l+1) assert gf.energy_dependence(spin=1).dtype == float @@ -44,6 +45,26 @@ def test_greensfunction_sphavg(test_file): assert gf.trace_energy_dependence(spin=1).dtype == float +def test_greensfunction_single_element_no_selection(test_file): + """ + Basic test of greensfunction + """ + + gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_sphavg.hdf')) + + elem = gf.element._replace(atomDiff=gf.element.atomDiff.tolist()) + assert elem == GreensfElement(l=2, + lp=2, + atomType=1, + atomTypep=1, + sphavg=True, + onsite=True, + kresolved=False, + contour=1, + nLO=0, + atomDiff=[0., 0., 0.]) + + def test_greensfunction_radial(test_file): """ Basic test of greensfunction for radial dependence @@ -67,6 +88,7 @@ def test_greensfunction_radial(test_file): assert not gf.sphavg assert isinstance(gf.energy_dependence(spin=1), np.ndarray) + assert not np.isnan(gf.energy_dependence(spin=1)).any() assert gf.energy_dependence(spin=1).shape == (128, 5, 5) #(nz,2*l+1,2*l+1) assert gf.energy_dependence(spin=1).dtype == float @@ -137,6 +159,7 @@ def test_greensfunction_sphavg_complete_spin(test_file): gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_sphavg.hdf'), index=1) assert isinstance(gf.energy_dependence(), np.ndarray) + assert not np.isnan(gf.energy_dependence()).any() assert gf.energy_dependence().shape == (128, 5, 5, 2, 2) #(nz,2*l+1,2*l+1, spin1, spin2) assert gf.energy_dependence().dtype == float @@ -146,6 +169,10 @@ def test_greensfunction_sphavg_complete_spin(test_file): assert gf.energy_dependence(both_contours=True).shape == (128, 5, 5, 2, 2, 2) #(nz,2*l+1,2*l+1, spin1, spin2,2) assert gf.energy_dependence(both_contours=True).dtype == complex + assert isinstance(gf.trace_energy_dependence(), np.ndarray) + assert gf.trace_energy_dependence().shape == (128, 2, 2) + assert gf.trace_energy_dependence().dtype == float + def test_greensfunction_radial_complete_spin(test_file): """ @@ -155,6 +182,7 @@ def test_greensfunction_radial_complete_spin(test_file): gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_radial.hdf'), l=2) assert isinstance(gf.energy_dependence(), np.ndarray) + assert not np.isnan(gf.energy_dependence()).any() assert gf.energy_dependence().shape == (128, 5, 5, 2, 2) #(nz,2*l+1,2*l+1, spin1, spin2) assert gf.energy_dependence().dtype == float @@ -164,6 +192,41 @@ def test_greensfunction_radial_complete_spin(test_file): assert gf.energy_dependence(both_contours=True).shape == (128, 5, 5, 2, 2, 2) #(nz,2*l+1,2*l+1, spin1, spin2,2) assert gf.energy_dependence(both_contours=True).dtype == complex + assert isinstance(gf.trace_energy_dependence(), np.ndarray) + assert gf.trace_energy_dependence().shape == (128, 2, 2) + assert gf.trace_energy_dependence().dtype == float + + +def test_greensfunction_sphavg_full_spin_matrix(test_file): + """ + Basic test of greensfunction (sphavg) energy_dependence without giving the spin argument + """ + + gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_sphavg.hdf'), index=1) + + assert isinstance(gf.energy_dependence_full_matrix(), np.ndarray) + assert gf.energy_dependence_full_matrix().shape == (128, 10, 10) #(nz,2*2*l+1,2*2*l+1) + assert gf.energy_dependence_full_matrix().dtype == float + + assert gf.energy_dependence_full_matrix(both_contours=True).shape == (128, 10, 10, 2) #(nz,2*2*l+1,2*2*l+1,2) + assert gf.energy_dependence_full_matrix(both_contours=True).dtype == complex + + +def test_greensfunction_radial_full_spin_matrix(test_file): + """ + Basic test of greensfunction (radial) energy_dependence without giving the spin argument + """ + + gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_radial.hdf'), l=2) + + assert isinstance(gf.energy_dependence_full_matrix(), np.ndarray) + assert not np.isnan(gf.energy_dependence_full_matrix()).any() + assert gf.energy_dependence_full_matrix().shape == (128, 10, 10) #(nz,2*2*l+1,2*2*l+1) + assert gf.energy_dependence_full_matrix().dtype == float + + assert gf.energy_dependence_full_matrix(both_contours=True).shape == (128, 10, 10, 2) #(nz,2*2*l+1,2*2*l+1,2) + assert gf.energy_dependence_full_matrix(both_contours=True).dtype == complex + def test_greensfunction_kresolved(test_file): """ @@ -187,6 +250,7 @@ def test_greensfunction_kresolved(test_file): assert gf.sphavg assert isinstance(gf.energy_dependence(spin=1), np.ndarray) + assert not np.isnan(gf.energy_dependence(spin=1)).any() assert gf.energy_dependence(spin=1).shape == (200, 5, 5, 20) #(nz,2*l+1,2*l+1) assert gf.energy_dependence(spin=1).dtype == float @@ -225,3 +289,64 @@ def test_plot_kresolved_greensfunction_mpl_bokeh(check_bokeh_plot, test_file): fig = plot_kresolved_greensfunction(gf, show=False, backend='bokeh') check_bokeh_plot(fig) + + +def test_greensfunction_moment(test_file): + """ + Basic test of greensfunction + """ + + gf = GreensFunction.fromFile(test_file('fleur/greensf/greensf_sphavg.hdf'), index=1) + + elem = gf.element._replace(atomDiff=gf.element.atomDiff.tolist()) + assert elem == GreensfElement(l=2, + lp=2, + atomType=1, + atomTypep=1, + sphavg=True, + onsite=True, + kresolved=False, + contour=1, + nLO=0, + atomDiff=[0., 0., 0.]) + + assert not gf.mperp + assert gf.sphavg + + zeroth_moment = gf.moment(0) + zeroth_moment_up = gf.moment(0, spin=1) + + first_moment = gf.moment(1) + occupation = gf.occupation() + + assert isinstance(zeroth_moment, np.ndarray) + assert not np.isnan(zeroth_moment).any() + assert zeroth_moment.shape == (5, 5, 2, 2) #(2*l+1,2*l+1,2,2) + assert zeroth_moment.dtype == complex + + expected = np.array([[[[0.40715, 0.], [0., 0.178766]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[0.010302, 0.], [0., -0.037962]]], + [[[0., 0.], [0., 0.]], [[0.396848, 0.], [0., 0.216728]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]]], + [[[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], [[0.417452, 0.], [0., 0.140803]], + [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]]], + [[[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[0.396848, 0.], [0., 0.216728]], [[0., 0.], [0., 0.]]], + [[[0.010302, 0.], [0., -0.037962]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[0.40715, 0.], [0., 0.178766]]]]) + assert np.allclose(zeroth_moment, expected, atol=1e-6) + + assert np.allclose(zeroth_moment[..., 0, 0], zeroth_moment_up) + assert np.allclose(zeroth_moment, occupation) + + expected = np.array([[[[3.323959, 0.], [0., 1.506008]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[0.148914, 0.], [0., -0.381151]]], + [[[0., 0.], [0., 0.]], [[3.175045, 0.], [0., 1.88716]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]]], + [[[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], [[3.472873, 0.], [0., 1.124857]], + [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]]], + [[[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[3.175045, 0.], [0., 1.88716]], [[0., 0.], [0., 0.]]], + [[[0.148914, 0.], [0., -0.381151]], [[0., 0.], [0., 0.]], [[0., 0.], [0., 0.]], + [[0., 0.], [0., 0.]], [[3.323959, 0.], [0., 1.506008]]]]) + assert np.allclose(first_moment, expected, atol=1e-6) diff --git a/tests/tools/test_greensfunction/bokeh-2.4.2/test_plot_kresolved_greensfunction_mpl_bokeh.yml b/tests/tools/test_greensfunction/bokeh-2.4.2/test_plot_kresolved_greensfunction_mpl_bokeh.yml index 6b718c771..c6fa9cf8c 100644 --- a/tests/tools/test_greensfunction/bokeh-2.4.2/test_plot_kresolved_greensfunction_mpl_bokeh.yml +++ b/tests/tools/test_greensfunction/bokeh-2.4.2/test_plot_kresolved_greensfunction_mpl_bokeh.yml @@ -49,21 +49,21 @@ roots: type: Grid - attributes: dh: - value: 10.8845544983952 + value: 10.88455 dw: - value: 1.1601250788328799 + value: 1.16013 image: field: image x: value: 0 y: - value: -5.423047430738245 + value: -5.42305 type: Image - attributes: dh: - value: 10.8845544983952 + value: 10.88455 dw: - value: 1.1601250788328799 + value: 1.16013 global_alpha: value: 0.1 image: @@ -71,13 +71,13 @@ roots: x: value: 0 y: - value: -5.423047430738245 + value: -5.42305 type: Image - attributes: dh: - value: 10.8845544983952 + value: 10.88455 dw: - value: 1.1601250788328799 + value: 1.16013 global_alpha: value: 0.2 image: @@ -85,7 +85,7 @@ roots: x: value: 0 y: - value: -5.423047430738245 + value: -5.42305 type: Image - attributes: click_policy: hide @@ -106,7 +106,7 @@ roots: axis_label_text_font_size: 18pt axis_line_width: 2 major_label_overrides: - '0': G + '0': $$\Gamma$$ '1.1601250788328799': H major_label_text_font_size: 16pt type: LinearAxis @@ -911,8 +911,8 @@ roots: type: PolyAnnotation - type: PolySelectTool - attributes: - end: 5.461507067656956 - start: -5.423047430738245 + end: 5.46151 + start: -5.42305 type: Range1d - type: RedoTool - type: ResetTool @@ -936,7 +936,7 @@ roots: line_color: white line_dash: - 6 - location: 1.1601250788328799 + location: 1.16013 type: Span - type: TapTool - type: Title @@ -947,4 +947,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/tools/test_greensfunction/spectral_function.png b/tests/tools/test_greensfunction/spectral_function.png index 3d7d24346..ab0714ddc 100644 Binary files a/tests/tools/test_greensfunction/spectral_function.png and b/tests/tools/test_greensfunction/spectral_function.png differ diff --git a/tests/tools/test_jij.py b/tests/tools/test_jij.py new file mode 100644 index 000000000..dca486862 --- /dev/null +++ b/tests/tools/test_jij.py @@ -0,0 +1,135 @@ +""" +Test of the Jij calculations in masci_tools.tools.greensf_calculations +""" +import pandas as pd +import numpy as np + +ONSITE_DELTA = np.array([[None, None, 1.8348, None]]) #eV + + +def test_jij(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_jij + + jij_constants = calculate_heisenberg_jij(test_file('fleur/greensf/greensf_jij_mz.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + print(jij_constants.head()) + dataframe_regression.check(jij_constants) + + +def test_jij_greensfunction_list(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensfunction import GreensFunction + from masci_tools.tools.greensf_calculations import calculate_heisenberg_jij + + n_elements = 15 + g = [] + for index in range(1, n_elements + 1): + g.append(GreensFunction.fromFile(test_file('fleur/greensf/greensf_jij_mz.hdf'), index=index)) + + jij_constants = calculate_heisenberg_jij(g, reference_atom=1, onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + print(jij_constants.head()) + dataframe_regression.check(jij_constants, basename='test_jij') + + +def test_jij_max_shells(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_jij + + jij_constants = calculate_heisenberg_jij(test_file('fleur/greensf/greensf_jij_mz.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA, + max_shells=1) + + assert isinstance(jij_constants, pd.DataFrame) + dataframe_regression.check(jij_constants) + + +def test_jij_tensor(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_tensor, decompose_jij_tensor + + jij_constants = calculate_heisenberg_tensor(test_file('fleur/greensf/greensf_jij_mz.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + decompose_jij_tensor(jij_constants, 'z') + dataframe_regression.check(jij_constants) + + +def test_jij_tensor_greensfunction_list(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensfunction import GreensFunction + from masci_tools.tools.greensf_calculations import calculate_heisenberg_tensor + + n_elements = 15 + g = [] + for index in range(1, n_elements + 1): + g.append(GreensFunction.fromFile(test_file('fleur/greensf/greensf_jij_mz.hdf'), index=index)) + + jij_constants = calculate_heisenberg_tensor(g, reference_atom=1, onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + print(jij_constants.head()) + dataframe_regression.check(jij_constants, basename='test_jij_tensor') + + +def test_jij_tensor_x(test_file, dataframe_regression): + """ + Test of the Jij constant calculations magnetic moment in x-direction + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_tensor, decompose_jij_tensor + + jij_constants = calculate_heisenberg_tensor(test_file('fleur/greensf/greensf_jij_mx.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + decompose_jij_tensor(jij_constants, 'x') + dataframe_regression.check(jij_constants) + + +def test_jij_tensor_y(test_file, dataframe_regression): + """ + Test of the Jij constant calculations magnetic moment in y-direction + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_tensor, decompose_jij_tensor + + jij_constants = calculate_heisenberg_tensor(test_file('fleur/greensf/greensf_jij_my.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA) + + assert isinstance(jij_constants, pd.DataFrame) + decompose_jij_tensor(jij_constants, 'y') + dataframe_regression.check(jij_constants) + + +def test_jij_tensor_max_shells(test_file, dataframe_regression): + """ + Test of the Jij constant calculations + """ + from masci_tools.tools.greensf_calculations import calculate_heisenberg_tensor + + jij_constants = calculate_heisenberg_tensor(test_file('fleur/greensf/greensf_jij_mz.hdf'), + reference_atom=1, + onsite_delta=ONSITE_DELTA, + max_shells=1) + + assert isinstance(jij_constants, pd.DataFrame) + dataframe_regression.check(jij_constants) diff --git a/tests/tools/test_jij/test_jij.csv b/tests/tools/test_jij/test_jij.csv new file mode 100644 index 000000000..149f8fa71 --- /dev/null +++ b/tests/tools/test_jij/test_jij.csv @@ -0,0 +1,15 @@ +,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij +0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424477 +1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473 +2,4.5137089598270004,-2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477 +3,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.188944460424473 +4,4.5137089598270004,-2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424477 +5,4.5137089598270004,-2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424473 +6,4.5137089598270004,2.6059910830000002,-2.6059910830000002,2.6059910830000002,1,1,16.18894446042448 +7,4.5137089598270004,2.6059910830000002,2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473 +8,5.2119821660000003,0,0,5.2119821660000003,1,1,7.5758853182336745 +9,5.2119821660000003,0,-5.2119821660000003,0,1,1,7.5758853182336701 +10,5.2119821660000003,-5.2119821660000003,0,0,1,1,7.5758853182336736 +11,5.2119821660000003,5.2119821660000003,0,0,1,1,7.5758853182336745 +12,5.2119821660000003,0,5.2119821660000003,0,1,1,7.5758853182336727 +13,5.2119821660000003,0,0,-5.2119821660000003,1,1,7.5758853182336745 diff --git a/tests/tools/test_jij/test_jij_max_shells.csv b/tests/tools/test_jij/test_jij_max_shells.csv new file mode 100644 index 000000000..fad2d5320 --- /dev/null +++ b/tests/tools/test_jij/test_jij_max_shells.csv @@ -0,0 +1,9 @@ +,R,R_ij_x,R_ij_y,R_ij_z,Atom i,Atom j,J_ij +0,4.5137089598270004,2.6059910830000002,2.6059910830000002,2.6059910830000002,1,1,16.188944460424477 +1,4.5137089598270004,2.6059910830000002,-2.6059910830000002,-2.6059910830000002,1,1,16.188944460424473 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Since the concrete visualization is difficult to test we check the content of the underlying json for correctness """ +from pathlib import Path + import numpy as np import pandas as pd import pytest @@ -83,12 +85,13 @@ def test_bokeh_save_defaults(file_regression): 'active_inspect': 'hover' }) - with tempfile.NamedTemporaryFile('r') as file: - save_bokeh_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + save_bokeh_defaults(Path(td) / 'defaults') - txt = file.read().strip() - file_regression.check(txt) + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() + file_regression.check(txt) reset_bokeh_plot_defaults() @@ -109,19 +112,20 @@ def test_bokeh_load_defaults(file_regression): 'active_inspect': 'hover' }) - with tempfile.NamedTemporaryFile('r') as file: - save_bokeh_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + save_bokeh_defaults(Path(td) / 'defaults') reset_bokeh_plot_defaults() - load_bokeh_defaults(file.name) + load_bokeh_defaults(Path(td) / 'defaults') - with tempfile.NamedTemporaryFile('r') as file: - save_bokeh_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + save_bokeh_defaults(Path(td) / 'defaults') - txt = file.read().strip() - file_regression.check(txt) + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() + file_regression.check(txt) reset_bokeh_plot_defaults() diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_defaults.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_defaults.yml index fc280c3aa..c6287c409 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_defaults.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_defaults.yml @@ -50,47 +50,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 0.0085097364 - - 0.0073435947 + __ndarray__: d9uF5jpNJ0BxPQrXoyAlQGagMv59xhxAacai6ezkBEAnZr0YyskDQI16iEZ3kAdA/cHAc+9h/T/Zd0Xwv5X3P5eo3hrYqv0/Sx+6oL5l7T+u9UVCW87sPyGwcmiR7eA/OUVHcvkPuT8+XHLcKR28P/8JLlbUYLI/1QloImx4mj8hAg6hSs2eP6uVCb/Uz3s/dv2C3bBtgT9xAz4/jBB+Pw== + dtype: float64 + order: little + shape: + - 20 energy: - - -69269.46134019217 - - -69269.42108466873 - - -69269.35509388152 - - -69269.62486438647 - - -69269.51102655893 - - -69269.48862754989 - - -69269.48874847183 - - -69269.48459145911 - - -69269.47327003669 - - -69269.47248623992 - - -69269.47244891679 - - -69269.47645687914 - - -69269.47922946361 - - -69269.4793222245 - - -69269.47901836311 - - -69269.47895198638 - - -69269.47886053707 - - -69269.47875692157 - - -69269.47890881824 - - -69269.47887586526 + __ndarray__: RQ2mYVfp8MDQYb68VunwwBLacq5V6fDACTNt/1np8MAUyy0tWOnwwN6wbdFX6fDAH4Xr0Vfp8MCfceHAV+nwwEOQg5JX6fDAm6xRj1fp8MAwuyePV+nwwF6FlJ9X6fDAlBPtqlfp8MDFckurV+nwwCLgEKpX6fDAp3nHqVfp8MB2GmmpV+nwwOo+AKlX6fDAPIidqVfp8MArE36pV+nwwA== + dtype: float64 + order: little + shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -113,47 +83,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 0.0085097364 - - 0.0073435947 + __ndarray__: d9uF5jpNJ0BxPQrXoyAlQGagMv59xhxAacai6ezkBEAnZr0YyskDQI16iEZ3kAdA/cHAc+9h/T/Zd0Xwv5X3P5eo3hrYqv0/Sx+6oL5l7T+u9UVCW87sPyGwcmiR7eA/OUVHcvkPuT8+XHLcKR28P/8JLlbUYLI/1QloImx4mj8hAg6hSs2eP6uVCb/Uz3s/dv2C3bBtgT9xAz4/jBB+Pw== + dtype: float64 + order: little + shape: + - 20 energy: - - -69269.46134019217 - - -69269.42108466873 - - -69269.35509388152 - - -69269.62486438647 - - -69269.51102655893 - - -69269.48862754989 - - -69269.48874847183 - - -69269.48459145911 - - -69269.47327003669 - - -69269.47248623992 - - -69269.47244891679 - - -69269.47645687914 - - -69269.47922946361 - - -69269.4793222245 - - -69269.47901836311 - - -69269.47895198638 - - -69269.47886053707 - - -69269.47875692157 - - -69269.47890881824 - - -69269.47887586526 + __ndarray__: RQ2mYVfp8MDQYb68VunwwBLacq5V6fDACTNt/1np8MAUyy0tWOnwwN6wbdFX6fDAH4Xr0Vfp8MCfceHAV+nwwEOQg5JX6fDAm6xRj1fp8MAwuyePV+nwwF6FlJ9X6fDAlBPtqlfp8MDFckurV+nwwCLgEKpX6fDAp3nHqVfp8MB2GmmpV+nwwOo+AKlX6fDAPIidqVfp8MArE36pV+nwwA== + dtype: float64 + order: little + shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -176,47 +116,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 0.0085097364 - - 0.0073435947 + __ndarray__: d9uF5jpNJ0BxPQrXoyAlQGagMv59xhxAacai6ezkBEAnZr0YyskDQI16iEZ3kAdA/cHAc+9h/T/Zd0Xwv5X3P5eo3hrYqv0/Sx+6oL5l7T+u9UVCW87sPyGwcmiR7eA/OUVHcvkPuT8+XHLcKR28P/8JLlbUYLI/1QloImx4mj8hAg6hSs2eP6uVCb/Uz3s/dv2C3bBtgT9xAz4/jBB+Pw== + dtype: float64 + order: little + shape: + - 20 energy: - - -69269.46134019217 - - -69269.42108466873 - - -69269.35509388152 - - -69269.62486438647 - - -69269.51102655893 - - -69269.48862754989 - - -69269.48874847183 - - -69269.48459145911 - - -69269.47327003669 - - -69269.47248623992 - - -69269.47244891679 - - -69269.47645687914 - - -69269.47922946361 - - -69269.4793222245 - - -69269.47901836311 - - -69269.47895198638 - - -69269.47886053707 - - -69269.47875692157 - - -69269.47890881824 - - -69269.47887586526 + __ndarray__: RQ2mYVfp8MDQYb68VunwwBLacq5V6fDACTNt/1np8MAUyy0tWOnwwN6wbdFX6fDAH4Xr0Vfp8MCfceHAV+nwwEOQg5JX6fDAm6xRj1fp8MAwuyePV+nwwF6FlJ9X6fDAlBPtqlfp8MDFckurV+nwwCLgEKpX6fDAp3nHqVfp8MB2GmmpV+nwwOo+AKlX6fDAPIidqVfp8MArE36pV+nwwA== + dtype: float64 + order: little + shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -239,47 +149,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 0.0085097364 - - 0.0073435947 + __ndarray__: d9uF5jpNJ0BxPQrXoyAlQGagMv59xhxAacai6ezkBEAnZr0YyskDQI16iEZ3kAdA/cHAc+9h/T/Zd0Xwv5X3P5eo3hrYqv0/Sx+6oL5l7T+u9UVCW87sPyGwcmiR7eA/OUVHcvkPuT8+XHLcKR28P/8JLlbUYLI/1QloImx4mj8hAg6hSs2eP6uVCb/Uz3s/dv2C3bBtgT9xAz4/jBB+Pw== + dtype: float64 + order: little + shape: + - 20 energy: - - -69269.46134019217 - - -69269.42108466873 - - -69269.35509388152 - - -69269.62486438647 - - -69269.51102655893 - - -69269.48862754989 - - -69269.48874847183 - - -69269.48459145911 - - -69269.47327003669 - - -69269.47248623992 - - -69269.47244891679 - - -69269.47645687914 - - -69269.47922946361 - - -69269.4793222245 - - -69269.47901836311 - - -69269.47895198638 - - -69269.47886053707 - - -69269.47875692157 - - -69269.47890881824 - - -69269.47887586526 + __ndarray__: RQ2mYVfp8MDQYb68VunwwBLacq5V6fDACTNt/1np8MAUyy0tWOnwwN6wbdFX6fDAH4Xr0Vfp8MCfceHAV+nwwEOQg5JX6fDAm6xRj1fp8MAwuyePV+nwwF6FlJ9X6fDAlBPtqlfp8MDFckurV+nwwCLgEKpX6fDAp3nHqVfp8MB2GmmpV+nwwOo+AKlX6fDAPIidqVfp8MArE36pV+nwwA== + dtype: float64 + order: little + shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -615,4 +495,3 @@ roots: - type: ZoomOutTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_multi_defaults.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_multi_defaults.yml index d50ed7b5d..549a0c8be 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_multi_defaults.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_multi_defaults.yml @@ -5341,4 +5341,3 @@ roots: - type: ZoomOutTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_param_change.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_param_change.yml index b2085e198..4f2eedec2 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_param_change.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_convergence_param_change.yml @@ -50,47 +50,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 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a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi.yml @@ -733,4 +733,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi_fit.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi_fit.yml index 870c1d0c4..40b14d699 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi_fit.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_multi_fit.yml @@ -1537,4 +1537,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single.yml index 072942096..8e7341bbd 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single.yml @@ -198,4 +198,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single_fit.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single_fit.yml index 2cbebac0d..e1c1b9b5e 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single_fit.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_lattice_constant_defaults_single_fit.yml @@ -347,4 +347,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_default_no_data_line.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_default_no_data_line.yml index 2e8dbc157..d253ca86f 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_default_no_data_line.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_default_no_data_line.yml @@ -402,4 +402,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_multi_deprecated_signature_line.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_multi_deprecated_signature_line.yml index 38e31a6c5..249ee93eb 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_multi_deprecated_signature_line.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_line_multi_deprecated_signature_line.yml @@ -142,4 +142,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_matrix_plot_categorical_axis.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_matrix_plot_categorical_axis.yml index afa8db002..1bb31ecf5 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_matrix_plot_categorical_axis.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_matrix_plot_categorical_axis.yml @@ -52,41 +52,11 @@ roots: - attributes: data: color: - - 1.353352832366127 - - 2.865047968601901 - - 3.6787944117144233 - - 2.865047968601901 - - 1.353352832366127 - - 2.3587708298569994 - - 4.993517885992762 - - 6.411803884299545 - - 4.993517885992762 - - 2.3587708298569994 - - 3.291929878079056 - - 6.96901560658112 - - 8.948393168143697 - - 6.96901560658112 - - 3.291929878079056 - - 3.6787944117144233 - - 7.788007830714049 - - 10.0 - - 7.788007830714049 - - 3.6787944117144233 - - 3.291929878079056 - - 6.969015606581122 - - 8.948393168143697 - - 6.969015606581122 - - 3.291929878079056 - - 2.3587708298570007 - - 4.993517885992763 - - 6.411803884299547 - - 4.993517885992763 - - 2.3587708298570007 - - 1.353352832366127 - - 2.865047968601901 - - 3.6787944117144233 - - 2.865047968601901 - - 1.353352832366127 + __ndarray__: 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b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_multi_scatter_deprecated_signature.yml index 4a2026d30..b8e8218aa 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_multi_scatter_deprecated_signature.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_multi_scatter_deprecated_signature.yml @@ -170,4 +170,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_periodic_table_plot_defaults.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_periodic_table_plot_defaults.yml index 9587def3e..084f3d8aa 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_periodic_table_plot_defaults.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_periodic_table_plot_defaults.yml @@ -12225,7 +12225,7 @@ roots: text: atomic radius text_font_size: 13px x: 7.3 - y: 5.532592592592592 + y: 5.53259 type: Label - attributes: border_line_alpha: 0.0 @@ -12233,7 +12233,7 @@ roots: text: year discovered 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b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_deprecated_signature.yml @@ -156,4 +156,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_legend.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_legend.yml index 757f3c3a3..e71211c2b 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_legend.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_legend.yml @@ -161,4 +161,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_limits.yml b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_limits.yml index 56006f48e..2c54dab98 100644 --- a/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_limits.yml +++ b/tests/vis/test_bokeh_plots/bokeh-2.4.2/test_scatter_limits.yml @@ -161,4 +161,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh 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RQ2mYVfp8MDQYb68VunwwBLacq5V6fDACTNt/1np8MAUyy0tWOnwwN6wbdFX6fDAH4Xr0Vfp8MCfceHAV+nwwEOQg5JX6fDAm6xRj1fp8MAwuyePV+nwwF6FlJ9X6fDAlBPtqlfp8MDFckurV+nwwCLgEKpX6fDAp3nHqVfp8MB2GmmpV+nwwOo+AKlX6fDAPIidqVfp8MArE36pV+nwwA== + dtype: float64 + order: little + shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -239,47 +149,17 @@ roots: - attributes: data: distance: - - 11.6508412231 - - 10.5637525546 - - 7.1938351319 - - 2.6117836621 - - 2.4735288205 - - 2.9455389405 - - 1.8364080301 - - 1.4740568937 - - 1.8542068593 - - 0.9186745766 - - 0.900191025 - - 0.5290019787 - - 0.0979035892 - - 0.1098240811 - - 0.0717916768 - - 0.0258508395 - - 0.0300810883 - - 0.0067904499 - - 0.0085097364 - - 0.0073435947 + __ndarray__: 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shape: + - 20 energy_diff_0: __ndarray__: BYasbvWcpD8w8Nx7uOSwP2tI3GPpQ9E/FAX6RJ4kvT/HuriNBvCWP2kdVU0QdR8/Q8U4fxMKcT8CZVOu8C6HP+Un1T4dj0k/8WjjiLX4BD+wG7YtymxwP4wQHm0csWY/D9b/OcyXFz9hMlUwKqkzP9L7xteeWRI/D9b/OcyXFz8tQxzr4jYaP2EyVTAqqSM/aR1VTRB1/z4AAAAAAAD4fw== dtype: float64 @@ -615,4 +495,3 @@ roots: - type: ZoomOutTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_common_plots/bokeh-2.4.2/test_eos_bokeh.yml b/tests/vis/test_common_plots/bokeh-2.4.2/test_eos_bokeh.yml index 072942096..8e7341bbd 100644 --- a/tests/vis/test_common_plots/bokeh-2.4.2/test_eos_bokeh.yml +++ b/tests/vis/test_common_plots/bokeh-2.4.2/test_eos_bokeh.yml @@ -198,4 +198,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_common_plots/bokeh-2.4.2/test_line_bokeh.yml b/tests/vis/test_common_plots/bokeh-2.4.2/test_line_bokeh.yml index 59abc95fc..25f4d2789 100644 --- a/tests/vis/test_common_plots/bokeh-2.4.2/test_line_bokeh.yml +++ b/tests/vis/test_common_plots/bokeh-2.4.2/test_line_bokeh.yml @@ -142,4 +142,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_common_plots/bokeh-2.4.2/test_scatter_bokeh.yml b/tests/vis/test_common_plots/bokeh-2.4.2/test_scatter_bokeh.yml index d0f002806..c639448bf 100644 --- a/tests/vis/test_common_plots/bokeh-2.4.2/test_scatter_bokeh.yml +++ b/tests/vis/test_common_plots/bokeh-2.4.2/test_scatter_bokeh.yml @@ -164,4 +164,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis.py b/tests/vis/test_fleur_vis.py index 06549920e..3ec3df72c 100644 --- a/tests/vis/test_fleur_vis.py +++ b/tests/vis/test_fleur_vis.py @@ -715,3 +715,122 @@ def test_plot_spinpol_dos_param_change_by_label_omit_spin(): plot_fleur_dos(data, attributes, show=False, color={'MT:1': 'red'}, linestyle={'MT:1': '--'}, area_alpha=0.3) return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir=MPL_BASELINE_DIR, filename='bands_weighted_log_scale_colorbar.png') +def test_plot_bands_weighted_log_scale_colorbar_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + from matplotlib.colors import LogNorm + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, + attributes, + show=False, + weight='MT:1d', + norm=LogNorm(), + colorbar=True, + limits={'color': (1e-2, 1)}) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir=MPL_BASELINE_DIR, filename='bands_weighted_log_scale_colorbar_spinpol.png') +def test_plot_bands_weighted_log_scale_colorbar_spinpol_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + from matplotlib.colors import LogNorm + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + gcf().clear() + + plot_fleur_bands(data, + attributes, + show=False, + weight='MT:1d', + norm=LogNorm(), + colorbar=True, + limits={'color': (1e-3, 1)}) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir=MPL_BASELINE_DIR, filename='bands_weighted_non_spinpol_custom_weight.png') +def test_plot_bands_weighted_non_spinpol_custom_weight_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + from matplotlib.colors import LogNorm + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + data['Custom'] = data['MT:1s_up'] * data['MT:1p_up'] + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, weight='Custom') + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir=MPL_BASELINE_DIR, filename='bands_weighted_spinpol_custom_weight.png') +def test_plot_bands_weighted_spinpol_custom_weight_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + from matplotlib.colors import LogNorm + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + data['Custom'] = (data['MT:1s_up']+data['MT:1s_down']) \ + * (data['MT:1d_up']+data['MT:1d_down']) + + data['Custom2'] = (data['MT:1s_up']+data['MT:1s_down']) \ + * (data['MT:1d_up']+data['MT:1d_down']) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, weight=['Custom', 'Custom2']) + + return gcf() + + +@pytest.mark.mpl_image_compare(baseline_dir=MPL_BASELINE_DIR, + filename='bands_weighted_spinpol_force_non_spinpol_custom_weight.png') +def test_plot_bands_weighted_spinpol_force_non_spinpol_custom_weight_mpl(): + from masci_tools.io.parsers.hdf5 import HDF5Reader + from masci_tools.io.parsers.hdf5.recipes import FleurBands + from masci_tools.vis.fleur import plot_fleur_bands + from matplotlib.colors import LogNorm + + TEST_BANDDOS_FILE = os.path.join(HDFTEST_DIR, 'banddos_spinpol_bands.hdf') + + with HDF5Reader(TEST_BANDDOS_FILE) as h5reader: + data, attributes = h5reader.read(recipe=FleurBands) + + data['Custom'] = (data['MT:1s_up']+data['MT:1s_down']) \ + * (data['MT:1d_up']+data['MT:1d_down']) + + gcf().clear() + + plot_fleur_bands(data, attributes, show=False, spinpol=False, weight='Custom') + + return gcf() diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_characterize_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_characterize_bokeh.yml index f43a8992c..5c069d296 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_characterize_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_characterize_bokeh.yml @@ -3382,37 +3382,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -3423,4 +3423,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_defaults_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_defaults_bokeh.yml index 5895a5059..c1e4683fe 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_defaults_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_defaults_bokeh.yml @@ -263,7 +263,7 @@ roots: dimension: height line_dash: - 6 - location: 0.63895407737518 + location: 0.63895 type: Span - type: TapTool - type: Title @@ -274,4 +274,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_line_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_line_bokeh.yml index f2ff266eb..4238e4928 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_line_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_line_bokeh.yml @@ -2641,7 +2641,7 @@ roots: dimension: height line_dash: - 6 - location: 0.63895407737518 + location: 0.63895 type: Span - type: TapTool - type: Title @@ -2669,4 +2669,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_separate_bands_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_separate_bands_bokeh.yml index 07673e8c6..bc80d9ad8 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_separate_bands_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_separate_bands_bokeh.yml @@ -2647,7 +2647,7 @@ roots: dimension: height line_dash: - 6 - location: 0.63895407737518 + location: 0.63895 type: Span - type: TapTool - type: Title @@ -2675,4 +2675,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_defaults_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_defaults_bokeh.yml index e06bbb540..b1d05faa9 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_defaults_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_defaults_bokeh.yml @@ -510,37 +510,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -552,4 +552,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_line_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_line_bokeh.yml index a95d1bc7b..9b66217d4 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_line_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_line_bokeh.yml @@ -4498,37 +4498,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -4564,4 +4564,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_no_spinpol_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_no_spinpol_bokeh.yml index e64bc9f78..bfbcd0030 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_no_spinpol_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_no_spinpol_bokeh.yml @@ -243,37 +243,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -284,4 +284,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_only_spin_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_only_spin_bokeh.yml index 2f2e6a415..3b147d302 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_only_spin_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_only_spin_bokeh.yml @@ -243,37 +243,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -284,4 +284,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_separate_bands_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_separate_bands_bokeh.yml index 52af4ef30..93ecf86ca 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_separate_bands_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_separate_bands_bokeh.yml @@ -4502,37 +4502,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -4568,4 +4568,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_weighted_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_weighted_bokeh.yml index 1bb1e6922..f7b19cb17 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_weighted_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_spinpol_weighted_bokeh.yml @@ -381,7 +381,7 @@ roots: type: LinearAxis - attributes: high: -0.05 - low: 0.9955054052935084 + low: 0.99551 palette: - '#08306b' - '#08316d' @@ -642,7 +642,7 @@ roots: type: LinearColorMapper - attributes: high: -0.05 - low: 0.9955054052935084 + low: 0.99551 palette: - '#67000d' - '#69000d' @@ -1056,37 +1056,37 @@ roots: dimension: height line_dash: - 6 - location: 0.325724555583458 + location: 0.32572 type: Span - attributes: dimension: height line_dash: - 6 - location: 1.302898222333832 + location: 1.3029 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.1007571802081184 + location: 2.10076 type: Span - attributes: dimension: height line_dash: - 6 - location: 2.7522062913750363 + location: 2.75221 type: Span - attributes: dimension: height line_dash: - 6 - location: 3.2128503754791113 + location: 3.21285 type: Span - attributes: dimension: height line_dash: - 6 - location: 4.134138543687261 + location: 4.13414 type: Span - type: TapTool - type: Title @@ -1098,4 +1098,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_weighted_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_weighted_bokeh.yml index b405881d6..971c31162 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_weighted_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_bands_weighted_bokeh.yml @@ -183,7 +183,7 @@ roots: type: LinearAxis - attributes: high: -0.05 - low: 0.4964466313297577 + low: 0.49645 palette: - '#08306b' - '#08316d' @@ -542,7 +542,7 @@ roots: dimension: height line_dash: - 6 - location: 0.63895407737518 + location: 0.63895 type: Span - type: TapTool - type: Title @@ -553,4 +553,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_defaults_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_defaults_bokeh.yml index 1f8f7f5a0..7337d0065 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_defaults_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_defaults_bokeh.yml @@ -648,4 +648,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_selection_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_selection_bokeh.yml index 4c1d80070..ab3029b8c 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_selection_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_dos_selection_bokeh.yml @@ -926,4 +926,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_area_plot_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_area_plot_bokeh.yml index 0b4a896e7..6c94783f6 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_area_plot_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_area_plot_bokeh.yml @@ -1396,4 +1396,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_defaults_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_defaults_bokeh.yml index 5ee196225..f51bce270 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_defaults_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_defaults_bokeh.yml @@ -1082,4 +1082,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_non_spinpol_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_non_spinpol_bokeh.yml index 951cad9da..7d1b4a48c 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_non_spinpol_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_non_spinpol_bokeh.yml @@ -419,4 +419,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_only_spin_bokeh.yml b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_only_spin_bokeh.yml index acaf63460..ad1f059b0 100644 --- a/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_only_spin_bokeh.yml +++ b/tests/vis/test_fleur_vis/bokeh-2.4.2/test_plot_spinpol_dos_only_spin_bokeh.yml @@ -419,4 +419,3 @@ roots: - type: ZoomInTool - type: ZoomOutTool title: Bokeh Application -version: 2.4.2 diff --git a/tests/vis/test_plot_data.py b/tests/vis/test_plot_data.py index 6c0cde505..ad4bb4dd0 100644 --- a/tests/vis/test_plot_data.py +++ b/tests/vis/test_plot_data.py @@ -559,16 +559,13 @@ def test_plot_data_apply(inputs, data): entries = inputs[0] p = PlotData(data, **entries, use_column_source=True, copy_data=True) - - TEST_FUNCTION = lambda x: -x - #Get the values before doing anything to make sure that nothing was additionally modified values_before = {} for key in entries: values_before[key] = copy.deepcopy(p.get_values(key)) for key in entries: - p.apply(key, TEST_FUNCTION) + p.apply(key, lambda x: -x) values_after = p.get_values(key) for val, val_func in zip(values_before[key], values_after): diff --git a/tests/vis/test_plot_methods.py b/tests/vis/test_plot_methods.py index e210a4504..a7a55eb87 100644 --- a/tests/vis/test_plot_methods.py +++ b/tests/vis/test_plot_methods.py @@ -2,6 +2,7 @@ """ Tests of the matplotib plotting functions """ +from pathlib import Path import pytest @@ -109,11 +110,13 @@ def test_mpl_save_defaults(file_regression): 'labelrotation': 0 }) - with tempfile.NamedTemporaryFile('r') as file: - save_mpl_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + save_mpl_defaults(Path(td) / 'defaults') - txt = file.read().strip() - file_regression.check(txt) + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() + + file_regression.check(txt) reset_mpl_plot_defaults() @@ -137,16 +140,20 @@ def test_mpl_load_defaults(file_regression): 'labelrotation': 0 }) - with tempfile.NamedTemporaryFile('r') as file: - save_mpl_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + save_mpl_defaults(Path(td) / 'defaults') + reset_mpl_plot_defaults() - load_mpl_defaults(file.name) - with tempfile.NamedTemporaryFile('r') as file: - save_mpl_defaults(file.name) + load_mpl_defaults(Path(td) / 'defaults') + + with tempfile.TemporaryDirectory() as td: + save_mpl_defaults(Path(td) / 'defaults') + + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() - txt = file.read().strip() - file_regression.check(txt) + file_regression.check(txt) reset_mpl_plot_defaults() diff --git a/tests/vis/test_plotter.py b/tests/vis/test_plotter.py index 9e6030804..bf4a04579 100644 --- a/tests/vis/test_plotter.py +++ b/tests/vis/test_plotter.py @@ -1,6 +1,8 @@ """ Tests of the plotter base class """ +from pathlib import Path + #pylint: disable=protected-access from masci_tools.vis.parameters import Plotter, ensure_plotter_consistency import pytest @@ -132,11 +134,13 @@ def test_plotter_save_defaults(file_regression): p.set_defaults(continue_on_error=True, **{'B': 0, 'A': {'test3': 'extra'}, 'D': 'not a key'}) - with tempfile.NamedTemporaryFile('r') as file: - p.save_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + p.save_defaults(Path(td) / 'defaults') + + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() - txt = file.read().strip() - file_regression.check(txt) + file_regression.check(txt) def test_plotter_save_defaults_complete(file_regression): @@ -149,11 +153,12 @@ def test_plotter_save_defaults_complete(file_regression): p.set_defaults(continue_on_error=True, **{'B': 0, 'A': {'test3': 'extra'}, 'D': 'not a key'}) - with tempfile.NamedTemporaryFile('r') as file: - p.save_defaults(file.name, save_complete=True) + with tempfile.TemporaryDirectory() as td: + p.save_defaults(Path(td) / 'defaults', save_complete=True) - txt = file.read().strip() - file_regression.check(txt) + with open(Path(td) / 'defaults', encoding='utf-8') as file: + txt = file.read().strip() + file_regression.check(txt) def test_plotter_load_defaults(): @@ -166,12 +171,12 @@ def test_plotter_load_defaults(): p.set_defaults(continue_on_error=True, **{'B': 0, 'A': {'test3': 'extra'}, 'D': 'not a key'}) - with tempfile.NamedTemporaryFile('r') as file: - p.save_defaults(file.name) + with tempfile.TemporaryDirectory() as td: + p.save_defaults(Path(td) / 'defaults') p_new = Plotter(TEST_DICT) - p_new.load_defaults(file.name) + p_new.load_defaults(Path(td) / 'defaults') expected_result = {'A': {'test1': 12, 'test2': 4, 'test3': 'extra'}, 'B': 0, 'C': 'title'} diff --git a/tests/xml/test_xml_builder.py b/tests/xml/test_xml_builder.py new file mode 100644 index 000000000..8de14abc6 --- /dev/null +++ b/tests/xml/test_xml_builder.py @@ -0,0 +1,73 @@ +""" +Tests of the FleurElementMaker class +""" +import pytest +from masci_tools.io.parsers.fleur_schema import NoPathFound + + +def test_xml_builder(): + from masci_tools.util.xml.builder import FleurElementMaker + from lxml import etree + + E = FleurElementMaker.fromVersion('0.34') + elem = E.kpointlist( + *(E.kpoint(kpt, weight=weight) for kpt, weight in zip([[0, 0, 0], [1, 2, 3], [4, 5, 6]], [9, 8, 7])), + name='test', + COUNT=100, + TyPe='mesh') + + xmlstring = etree.tostring(elem, encoding='unicode', pretty_print=True) + assert xmlstring == """ + 0.0000000000000 0.0000000000000 0.0000000000000 + 1.0000000000000 2.0000000000000 3.0000000000000 + 4.0000000000000 5.0000000000000 6.0000000000000 + +""" + + +def test_xml_builder_wrong_text_types(): + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.34') + with pytest.raises(ValueError): + E.kpointlist(*(E.kpoint(kpt, weight=weight) for kpt, weight in zip([False, [1, 2, 3], [4, 5, 6]], [9, 8, 7])), + name='test', + count=100, + type='mesh') + + +def test_xml_builder_wrong_attrib_types(): + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.34') + with pytest.raises(ValueError): + E.kpointlist( + *(E.kpoint(kpt, weight=weight) for kpt, weight in zip([[0, 0, 0], [1, 2, 3], [4, 5, 6]], [9, 8, 7])), + name='test', + count=1.203, + type='mesh') + + +def test_xml_builder_wrong_tag_names(): + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.34') + + with pytest.raises(NoPathFound): + E.kpointlist( + *(E.not_existent(kpt, weight=weight) for kpt, weight in zip([[0, 0, 0], [1, 2, 3], [4, 5, 6]], [9, 8, 7])), + name='test', + count=100, + type='mesh') + + +def test_xml_builder_wrong_attrib_names(): + from masci_tools.util.xml.builder import FleurElementMaker + + E = FleurElementMaker.fromVersion('0.34') + with pytest.raises(KeyError, match='The attribute NOT_EXISTENT is not allowed'): + E.kpointlist(*(E.kpoint(kpt, weight=weight) + for kpt, weight in zip([[False, False, False], [1, 2, 3], [4, 5, 6]], [9, 8, 7])), + name='test', + NOT_EXISTENT=True, + type='mesh') diff --git a/tests/xml/test_xml_common_functions.py b/tests/xml/test_xml_common_functions.py index 026b24570..770c15752 100644 --- a/tests/xml/test_xml_common_functions.py +++ b/tests/xml/test_xml_common_functions.py @@ -248,3 +248,27 @@ def test_contains_tag(xpath, tag, result): from masci_tools.util.xml.common_functions import contains_tag assert contains_tag(xpath, tag) == result + + +def test_serialize_xml_objects(): + """ + Test of the serialize_xml_objects function + """ + from masci_tools.util.xml.common_functions import serialize_xml_objects + + elem = etree.Element('test') + elem_tree = etree.Element('test2').getroottree() + + res = serialize_xml_objects((elem_tree, 1, 'xer', elem), { + 'test': elem_tree, + 'another': 1, + 'string': 'xer', + 'here': elem + }) + + assert res == (('\n', 1, 'xer', '\n'), { + 'test': '\n', + 'another': 1, + 'string': 'xer', + 'here': '\n' + }) diff --git a/tests/xml/test_xml_getters.py b/tests/xml/test_xml_getters.py index 8de648999..4e07bfba8 100644 --- a/tests/xml/test_xml_getters.py +++ b/tests/xml/test_xml_getters.py @@ -3,6 +3,7 @@ """ import pytest import os +from pathlib import Path file_path2 = '../files/fleur/Max-R5' @@ -14,9 +15,20 @@ ] broken_inputs = [ - 'CoHybridPBE0', 'CoUnfold', 'gw1Interface', 'GaAsWannSOC', 'TiO2eelsXML', 'gw2Interface', 'Fe_film_SS_conv', - 'SiHybrid8kpt_nosym', 'SiHybrid8kpt_sym', 'SiHybridGammaNoInv', 'Fe_bulk_SS_conv', 'Fe_film_SSFT', - 'Max-R5/NiO_ldauXML', 'Max-R5/Bi2Te3XML' + 'CoHybridPBE0', + 'CoUnfold', + 'gw1Interface', + 'GaAsWannSOC', + 'TiO2eelsXML', + 'gw2Interface', + 'Fe_film_SS_conv', + 'SiHybrid8kpt_nosym', + 'SiHybrid8kpt_sym', + 'SiHybridGammaNoInv', + 'Fe_bulk_SS_conv', + 'Fe_film_SSFT', + os.fspath(Path('Max-R5') / 'NiO_ldauXML'), + os.fspath(Path('Max-R5') / 'Bi2Te3XML'), ] TEST_FILM_INPXML_PATH = 'fleur/Max-R5/FePt_film_SSFT_LO/files/inp2.xml' @@ -490,6 +502,19 @@ def test_parameter_special_los_not_allowed(load_inpxml, data_regression): data_regression.check(para) +def test_parameter_kpoint_with_gamma(load_inpxml, data_regression): + + from masci_tools.util.xml.xml_getters import get_parameter_data + + xmltree, schema_dict = load_inpxml(TEST_MULTIPLE_KPOINT_SETS_PATH, absolute=False) + node = xmltree.xpath('//kPointListSelection')[0] + node.set('listName', 'third-set') + + para = get_parameter_data(xmltree, schema_dict) + + data_regression.check(para) + + def test_parameter_output(load_outxml, data_regression): from masci_tools.util.xml.xml_getters import get_parameter_data @@ -796,7 +821,8 @@ def test_get_special_kpoints_multiple(load_inpxml): assert special_points == { 'default': [(1, 'these'), (6, 'are'), (11, 'very'), (15, 'special')], - 'second-set': [(0, 'test')] + 'second-set': [(0, 'test')], + 'third-set': [] } diff --git a/tests/xml/test_xml_getters/test_kpoints_multiple_sets.yml b/tests/xml/test_xml_getters/test_kpoints_multiple_sets.yml index 76701f385..c01369ebd 100644 --- a/tests/xml/test_xml_getters/test_kpoints_multiple_sets.yml +++ b/tests/xml/test_xml_getters/test_kpoints_multiple_sets.yml @@ -74,6 +74,19 @@ kpoints: - - 0.0 - 0.0 - 0.0 + third-set: + - - 0.0 + - 0.0 + - 0.0 + - - 1.0 + - 0.0 + - 0.0 + - - 0.0 + - 1.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.0 pbc: - true - true @@ -102,3 +115,8 @@ weights: - 1.0 second-set: - 1.0 + third-set: + - 1.0 + - 2.0 + - 3.0 + - 4.0 diff --git a/tests/xml/test_xml_getters/test_parameter_kpoint_with_gamma.yml b/tests/xml/test_xml_getters/test_parameter_kpoint_with_gamma.yml new file mode 100644 index 000000000..21fb5d5a4 --- /dev/null +++ b/tests/xml/test_xml_getters/test_parameter_kpoint_with_gamma.yml @@ -0,0 +1,32 @@ +atom0: + dx: 0.013 + element: Cu + id: '29.1' + jri: 935 + lmax: 12 + lnonsph: 8 + rmt: 2.2 +atom1: + dx: 0.013 + element: Cu + id: '29.2' + jri: 935 + lmax: 12 + lnonsph: 8 + rmt: 2.2 +comp: + ctail: true + frcor: false + gmax: 15.0 + gmaxxc: 10.0 + jspins: 1 + kcrel: 0 + kmax: 3.5 +exco: + xctyp: pz +kpt: + div1: 2 + div2: 2 + div3: 1 + gamma: true +title: FLEUR in diff --git a/utils/write_fleurxmlmodifier_docstrings.py b/utils/write_fleurxmlmodifier_docstrings.py new file mode 100644 index 000000000..24982a876 --- /dev/null +++ b/utils/write_fleurxmlmodifier_docstrings.py @@ -0,0 +1,123 @@ +""" +Script to keep docstrings of XML setter functions and their corresponding methods +on the FleurXMLModifier in sync +Is used as a pre-commit hook +""" +import ast +import sys +from pathlib import Path + +INDENT = 4 +MASCI_TOOLS_PATH = Path(__file__).parent.parent / 'masci_tools' + + +def get_method_docstring(name, docstring, module): + """ + Get the corresponding method docstring of a given XML setter function + + This changes three things. + - Strip out references to the arguments handled by the FleurXMLModifier + - Add two standardized lines explaining the actual effect of callind the method + (append an entry to the tasks) + - Indentation is adjusted to two levels (function -> method) + """ + + lines = [line for line in docstring.split('\n') \ + if all(x not in line for x in (':param xmltree:', ':param schema_dict:', ':param nmmplines:', ':returns'))] + + additional_lines = [ + f'Appends a :py:func:`~masci_tools.util.xml.{module}.{name}()` to', + 'the list of tasks that will be done on the xmltree.', '' + ] + if lines[0]: + lines.insert(0, '') + if lines[-1]: + lines.append('') + + for line in reversed(additional_lines): + lines.insert(1, line) + + while all(not line.strip() for line in lines[-2:]): + lines.pop() + lines = [2 * INDENT * ' ' + line if line.strip() else line.lstrip() for line in lines] + lines[-1] = 2 * INDENT * ' ' + #Two levels of indentation have to be added since the docstrings go into methods + return '\n'.join(lines) + + +def rewrite_docstrings(module_file, modifier_class_name, setters, modules): + """ + Rewrite all the docstrings of the XMl setter methods of the + FleurXMLModifier class to be in sync with their corresponding functions + """ + + with open(module_file, encoding='utf-8') as f: + content = f.read() + module = ast.parse(content) + class_definitions = [node for node in module.body if isinstance(node, ast.ClassDef)] + + failed = False + for class_def in class_definitions: + if class_def.name != modifier_class_name: + continue + function_definitions = [node for node in class_def.body if isinstance(node, ast.FunctionDef)] + for f in function_definitions: + if f.name in setters: + try: + docstring = get_method_docstring(f.name, setters[f.name], modules[f.name]) + except Exception as exc: #pylint: disable=broad-except + print(f'Docstring generation failed for: {f.name} ({exc})') + failed = True + continue + old_docstring = ast.get_docstring(f, clean=False) + if old_docstring != docstring: + print(f'Rewriting docstring of method: {f.name}') + content = content.replace(old_docstring, docstring) + + with open(module_file, 'w', encoding='utf-8') as f: + f.write(content) + + if failed: + sys.exit(1) + + +def gather_setter_functions(module_names, collection_file): + """ + Gather all setter functions that are imported in collect_xml_setters + """ + + setter_files = [MASCI_TOOLS_PATH / f'util/xml/{name}.py' for name in module_names] + docstrings = {} + + for file in setter_files: + with open(file, encoding='utf-8') as f: + module = ast.parse(f.read()) + + function_definitions = [node for node in module.body if isinstance(node, ast.FunctionDef)] + for f in function_definitions: + docstrings[f.name] = ast.get_docstring(f) + + with open(collection_file, encoding='utf-8') as f: + module = ast.parse(f.read()) + + imports = [node for node in module.body if isinstance(node, ast.ImportFrom)] + + collected_docstrings = {} + modules = {} + + for import_stmt in imports: + if import_stmt.module in module_names: + for alias in import_stmt.names: + collected_docstrings[alias.name] = docstrings[alias.name] + modules[alias.name] = import_stmt.module + + return collected_docstrings, modules + + +if __name__ == '__main__': + + setter_module_names = ('xml_setters_names', 'xml_setters_nmmpmat', 'xml_setters_basic') + setter_docstrings, setter_modules = gather_setter_functions(setter_module_names, + MASCI_TOOLS_PATH / 'util/xml/collect_xml_setters.py') + rewrite_docstrings(MASCI_TOOLS_PATH / 'io/fleurxmlmodifier.py', 'FleurXMLModifier', setter_docstrings, + setter_modules)