Unit of loading Potentialfield (#307)

* Add one line * Longer printing with structure.py * removed empty line * Patched dimensions of potential fields * Modified the test accordingly --------- Co-authored-by: Tom van Waas <[email protected]>
abinit · Dec 22, 2024 · 8782929 · 8782929
1 parent 1eaf333
commit 8782929
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diff --git a/abipy/core/fields.py b/abipy/core/fields.py
@@ -6,7 +6,6 @@
 import os
 import numpy as np
 import pandas as pd
-import pymatgen.core.units as pmgu
 import typing
 
 from collections import OrderedDict
@@ -15,7 +14,7 @@
 from monty.string import is_string, marquee
 from monty.termcolor import cprint
 from monty.inspect import all_subclasses
-from pymatgen.core.units import bohr_to_angstrom
+from pymatgen.core.units import bohr_to_angstrom, Ha_to_eV
 from abipy.core.structure import Structure
 from abipy.core.mesh3d import Mesh3D
 from abipy.core.func1d import Function1D
@@ -1180,9 +1179,9 @@ def read_denpot(self, varname, field_cls):
 
         # Structure uses Angstrom. Abinit uses Bohr.
         if issubclass(field_cls, _DensityField):
-            fact = 1 / pmgu.bohr_to_angstrom ** 3
+            fact = 1 / bohr_to_angstrom ** 3
         if issubclass(field_cls, _PotentialField):
-            fact = pmgu.Ha_to_eV / pmgu.bohr_to_angstrom ** 3
+            fact = Ha_to_eV
 
         datar *= fact
 

diff --git a/abipy/core/tests/test_fields.py b/abipy/core/tests/test_fields.py
@@ -259,7 +259,7 @@ def test_potentials(self):
         assert not vxc.is_density_like
         assert vxc.is_potential_like
         #assert vxc.datar.dtype == np.float
-        fact = pmgu.Ha_to_eV / pmgu.bohr_to_angstrom ** 3
+        fact = pmgu.Ha_to_eV
         self.assert_almost_equal(vxc.datar[0, 0, 0, 0], -2.40411892342838 * fact)
         self.assert_almost_equal(vxc.datar[0, 0, 0, 1], -2.31753083824603 * fact)