def _set_forces_fc2(
ph3py: Phono3py,
ph3py_yaml: typing.Union[Phono3pyYaml, None],
force_filename,
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
fc_type,
log_level,
):
dataset = parse_forces(
ph3py,
ph3py_yaml=ph3py_yaml,
force_filename=force_filename,
disp_filename=disp_filename,
fc_type=fc_type,
log_level=log_level,
)
if fc_type == "phonon_fc2":
ph3py.phonon_dataset = dataset
else:
ph3py.dataset = dataset
if produce_fc:
ph3py.produce_fc2(
symmetrize_fc2=symmetrize_fc,
is_compact_fc=is_compact_fc,
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options,
)
if log_level and symmetrize_fc:
print("fc2 was symmetrized.")
def _set_forces_fc3(
ph3py: Phono3py,
ph3py_yaml: typing.Union[Phono3pyYaml, None],
force_filename,
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
cutoff_pair_distance,
log_level,
):
ph3py.dataset = parse_forces(
ph3py,
ph3py_yaml=ph3py_yaml,
cutoff_pair_distance=cutoff_pair_distance,
force_filename=force_filename,
disp_filename=disp_filename,
fc_type="fc3",
log_level=log_level,
)
if produce_fc:
ph3py.produce_fc3(
symmetrize_fc3r=symmetrize_fc,
is_compact_fc=is_compact_fc,
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options,
)
if log_level and symmetrize_fc:
print("fc3 was symmetrized.")
def _set_forces_fc3(ph3py, ph3py_yaml, force_filename, disp_filename,
produce_fc, symmetrize_fc, is_compact_fc, fc_calculator,
fc_calculator_options, cutoff_pair_distance, log_level):
ph3py.dataset = parse_forces(ph3py,
ph3py_yaml=ph3py_yaml,
cutoff_pair_distance=cutoff_pair_distance,
force_filename=force_filename,
disp_filename=disp_filename,
fc_type='fc3',
log_level=log_level)
if produce_fc:
ph3py.produce_fc3(symmetrize_fc3r=symmetrize_fc,
is_compact_fc=is_compact_fc,
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options)
if log_level and symmetrize_fc:
print("fc3 was symmetrized.")
def _set_fc3(ph3py,
units,
force_filename,
disp_filename,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
log_level):
dataset = parse_forces(ph3py.supercell.get_number_of_atoms(),
units['force_to_eVperA'],
units['distance_to_A'],
force_filename=force_filename,
disp_filename=disp_filename,
log_level=log_level)
ph3py.produce_fc3(displacement_dataset=dataset,
symmetrize_fc3r=symmetrize_fc,
is_compact_fc=is_compact_fc,
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options)
if log_level and symmetrize_fc:
print("Force constants were symmetrized.")