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To calculate the energy contributions per time step, currently the only way is to call extract_forceconstants --verbose, which will fit the force constants, evaluate the contributions, and write them to outfile.energies.
Suggestions:
move the epot.f90 module to libolle
import it in extract_forceconstants and anharmonic_free_energy
potentially add a new binary just for evaluating the energies so that given force constants can be evaluated for separate samples/trajectories
or alternatively make this available in anharmonic_free_energy
The text was updated successfully, but these errors were encountered:
The logic to evaluate energy contributions from force constants is there in 2 place right now:
main.f90
in https://github.com/tdep-developers/tdep/blob/main/src/extract_forceconstants/main.f90#L371anharmonic_free_energy
: https://github.com/tdep-developers/tdep/blob/main/src/anharmonic_free_energy/epot.f90To calculate the energy contributions per time step, currently the only way is to call
extract_forceconstants --verbose
, which will fit the force constants, evaluate the contributions, and write them tooutfile.energies
.Suggestions:
epot.f90
module tolibolle
extract_forceconstants
andanharmonic_free_energy
anharmonic_free_energy
The text was updated successfully, but these errors were encountered: