def produce_fc3(self,
forces_fc3,
displacement_dataset=None,
cutoff_distance=None, # set fc3 zero
is_translational_symmetry=False,
is_permutation_symmetry=False,
is_permutation_symmetry_fc2=False,
translational_symmetry_type=None,
use_alm=False):
if displacement_dataset is None:
disp_dataset = self._displacement_dataset
else:
disp_dataset = displacement_dataset
if use_alm:
from phono3py.other.alm_wrapper import get_fc3 as get_fc3_alm
fc2, fc3 = get_fc3_alm(self._supercell,
forces_fc3,
disp_dataset,
self._symmetry)
else:
fc2, fc3 = self._get_fc3(forces_fc3,
disp_dataset,
cutoff_distance,
is_translational_symmetry,
is_permutation_symmetry,
is_permutation_symmetry_fc2,
translational_symmetry_type)
# Set fc2 and fc3
self._fc3 = fc3
if self._fc2 is None:
self._fc2 = fc2
def produce_fc3(
self,
forces_fc3,
displacement_dataset=None,
cutoff_distance=None, # set fc3 zero
symmetrize_fc3r=False,
is_compact_fc=False,
use_alm=False,
alm_options=None):
if displacement_dataset is None:
disp_dataset = self._displacement_dataset
else:
disp_dataset = displacement_dataset
if use_alm:
from phono3py.other.alm_wrapper import get_fc3 as get_fc3_alm
fc2, fc3 = get_fc3_alm(self._supercell,
self._primitive,
forces_fc3,
disp_dataset,
self._symmetry,
alm_options=alm_options,
is_compact_fc=is_compact_fc,
log_level=self._log_level)
else:
fc2, fc3 = self._get_fc3(forces_fc3,
disp_dataset,
is_compact_fc=is_compact_fc)
if symmetrize_fc3r:
if is_compact_fc:
set_translational_invariance_compact_fc3(
fc3, self._primitive)
set_permutation_symmetry_compact_fc3(fc3, self._primitive)
if self._fc2 is None:
symmetrize_compact_force_constants(
fc2, self._primitive)
else:
set_translational_invariance_fc3(fc3)
set_permutation_symmetry_fc3(fc3)
if self._fc2 is None:
symmetrize_force_constants(fc2)
# Set fc2 and fc3
self._fc3 = fc3
# Normally self._fc2 is overwritten in produce_fc2
if self._fc2 is None:
self._fc2 = fc2