def _set_force_constants(ph3py,
dataset=None,
fc3_filename=None,
fc2_filename=None,
forces_fc3_filename=None,
forces_fc2_filename=None,
fc_calculator=None):
p2s_map = ph3py.primitive.p2s_map
if fc3_filename is not None:
fc3 = read_fc3_from_hdf5(filename=fc3_filename, p2s_map=p2s_map)
ph3py.fc3 = fc3
elif forces_fc3_filename is not None:
pass
elif os.path.isfile("fc3.hdf5"):
ph3py.fc3 = read_fc3_from_hdf5(filename="fc3.hdf5", p2s_map=p2s_map)
elif os.path.isfile("FORCES_FC3") and os.path.isfile("disp_fc3.yaml"):
pass
if fc2_filename is not None:
fc2 = read_fc2_from_hdf5(filename=fc2_filename, p2s_map=p2s_map)
ph3py.fc2 = fc2
elif forces_fc2_filename is not None:
pass
elif os.path.isfile("fc2.hdf5"):
ph3py.fc2 = read_fc2_from_hdf5(filename="fc2.hdf5", p2s_map=p2s_map)
elif os.path.isfile("FORCES_FC2") and os.path.isfile("disp_fc2.yaml"):
pass
def _read_phono3py_fc3(phono3py, symmetrize_fc3r, input_filename, log_level):
if input_filename is None:
filename = "fc3.hdf5"
else:
filename = "fc3." + input_filename + ".hdf5"
file_exists(filename, log_level)
if log_level:
print('Reading fc3 from "%s".' % filename)
p2s_map = phono3py.primitive.p2s_map
try:
fc3 = read_fc3_from_hdf5(filename=filename, p2s_map=p2s_map)
except RuntimeError:
import traceback
traceback.print_exc()
if log_level:
print_error()
sys.exit(1)
num_atom = phono3py.supercell.get_number_of_atoms()
if fc3.shape[1] != num_atom:
print("Matrix shape of fc3 doesn't agree with supercell size.")
if log_level:
print_error()
sys.exit(1)
if symmetrize_fc3r:
set_translational_invariance_fc3(fc3)
set_permutation_symmetry_fc3(fc3)
phono3py.fc3 = fc3
def _set_force_constants(
ph3py,
units,
dataset=None,
fc3_filename=None,
fc2_filename=None,
forces_fc3_filename=None,
forces_fc2_filename=None,
fc_calculator=None,
fc_calculator_options=None,
symmetrize_fc=True,
is_compact_fc=False,
log_level=0):
p2s_map = ph3py.primitive.p2s_map
if fc3_filename is not None:
fc3 = read_fc3_from_hdf5(filename=fc3_filename, p2s_map=p2s_map)
ph3py.fc3 = fc3
elif forces_fc3_filename is not None:
if type(forces_fc3_filename) is str:
force_filename = forces_fc3_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc3_filename
_set_fc3(ph3py,
units,
force_filename,
disp_filename,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
log_level)
elif os.path.isfile("fc3.hdf5"):
ph3py.fc3 = read_fc3_from_hdf5(filename="fc3.hdf5", p2s_map=p2s_map)
if log_level:
print("fc3 was loaded from \"fc3.hdf5\".")
elif os.path.isfile("FORCES_FC3") and os.path.isfile("disp_fc3.yaml"):
_set_fc3(ph3py,
units,
"FORCES_FC3",
"disp_fc3.yaml",
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
log_level)
if log_level and ph3py.fc3 is not None:
show_drift_fc3(ph3py.fc3, primitive=ph3py.primitive)
if fc2_filename is not None:
fc2 = read_fc2_from_hdf5(filename=fc2_filename, p2s_map=p2s_map)
ph3py.fc2 = fc2
elif forces_fc2_filename is not None:
if type(forces_fc2_filename) == str:
force_filename = forces_fc2_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc2_filename
_set_fc2(ph3py,
units,
force_filename,
disp_filename,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
log_level)
elif os.path.isfile("fc2.hdf5"):
ph3py.fc2 = read_fc2_from_hdf5(filename="fc2.hdf5", p2s_map=p2s_map)
if log_level:
print("fc2 was loaded from \"fc2.hdf5\".")
elif os.path.isfile("FORCES_FC2") and os.path.isfile("disp_fc2.yaml"):
_set_fc2(ph3py,
units,
"FORCES_FC2",
"disp_fc2.yaml",
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
log_level)
if log_level and ph3py.fc2 is not None:
show_drift_force_constants(ph3py.fc2,
primitive=ph3py.phonon_primitive,
name='fc2')
def create_phono3py_force_constants(phono3py,
phonon_supercell_matrix,
settings,
force_to_eVperA=None,
distance_to_A=None,
compression=None,
input_filename=None,
output_filename=None,
log_level=1):
read_fc3 = settings.get_read_fc3()
read_fc2 = settings.get_read_fc2()
symmetrize_fc3r = (settings.get_is_symmetrize_fc3_r() or
settings.get_fc_symmetry())
symmetrize_fc3q = settings.get_is_symmetrize_fc3_q()
symmetrize_fc2 = (settings.get_is_symmetrize_fc2() or
settings.get_fc_symmetry())
if settings.get_use_alm_fc2():
symmetrize_fc2 = False
if settings.get_use_alm_fc3():
symmetrize_fc3r = False
alm_options = None
if settings.get_use_alm_fc3() or settings.get_use_alm_fc2():
if settings.get_alm_options() is not None:
alm_option_types = {'solver': str,
'cutoff_distance': float}
alm_options = {}
for option_str in settings.get_alm_options().split(","):
key, val = [x.strip() for x in option_str.split('=')[:2]]
if key.lower() in alm_option_types:
option_value = alm_option_types[key.lower()](val)
alm_options[key.lower()] = option_value
if log_level:
show_phono3py_force_constants_settings(read_fc3,
read_fc2,
symmetrize_fc3r,
symmetrize_fc3q,
symmetrize_fc2,
settings)
# fc3
if (settings.get_is_joint_dos() or
(settings.get_is_isotope() and
not (settings.get_is_bterta() or settings.get_is_lbte())) or
settings.get_read_gamma() or
settings.get_read_pp() or
settings.get_write_phonon() or
settings.get_constant_averaged_pp_interaction() is not None):
pass
else:
if read_fc3: # Read fc3.hdf5
if input_filename is None:
filename = 'fc3.hdf5'
else:
filename = 'fc3.' + input_filename + '.hdf5'
file_exists(filename, log_level)
if log_level:
print("Reading fc3 from %s" % filename)
p2s_map = phono3py.get_primitive().get_primitive_to_supercell_map()
try:
fc3 = read_fc3_from_hdf5(filename=filename, p2s_map=p2s_map)
except RuntimeError:
import traceback
traceback.print_exc()
if log_level:
print_error()
sys.exit(1)
num_atom = phono3py.get_supercell().get_number_of_atoms()
if fc3.shape[1] != num_atom:
print("Matrix shape of fc3 doesn't agree with supercell size.")
if log_level:
print_error()
sys.exit(1)
if symmetrize_fc3r:
set_translational_invariance_fc3(fc3)
set_permutation_symmetry_fc3(fc3)
phono3py.set_fc3(fc3)
else: # fc3 from FORCES_FC3
if not _create_phono3py_fc3(phono3py,
force_to_eVperA,
distance_to_A,
symmetrize_fc3r,
symmetrize_fc2,
input_filename,
output_filename,
settings.get_is_compact_fc(),
settings.get_use_alm_fc3(),
alm_options,
compression,
log_level):
print("fc3 was not created properly.")
if log_level:
print_error()
sys.exit(1)
cutoff_distance = settings.get_cutoff_fc3_distance()
if cutoff_distance is not None and cutoff_distance > 0:
if log_level:
print("Cutting-off fc3 by zero (cut-off distance: %f)" %
cutoff_distance)
phono3py.cutoff_fc3_by_zero(cutoff_distance)
if log_level:
show_drift_fc3(phono3py.get_fc3(),
primitive=phono3py.get_primitive())
# fc2
phonon_primitive = phono3py.get_phonon_primitive()
phonon_supercell = phono3py.get_phonon_supercell()
p2s_map = phonon_primitive.get_primitive_to_supercell_map()
if read_fc2:
if input_filename is None:
filename = 'fc2.hdf5'
else:
filename = 'fc2.' + input_filename + '.hdf5'
file_exists(filename, log_level)
if log_level:
print("Reading fc2 from %s" % filename)
num_atom = phonon_supercell.get_number_of_atoms()
try:
phonon_fc2 = read_fc2_from_hdf5(filename=filename, p2s_map=p2s_map)
except RuntimeError:
import traceback
traceback.print_exc()
if log_level:
print_error()
sys.exit(1)
if phonon_fc2.shape[1] != num_atom:
print("Matrix shape of fc2 doesn't agree with supercell size.")
if log_level:
print_error()
sys.exit(1)
if symmetrize_fc2:
if phonon_fc2.shape[0] == phonon_fc2.shape[1]:
symmetrize_force_constants(phonon_fc2)
else:
symmetrize_compact_force_constants(phonon_fc2,
phonon_primitive)
phono3py.set_fc2(phonon_fc2)
else:
if phonon_supercell_matrix is None:
if not _create_phono3py_fc2(phono3py,
force_to_eVperA,
distance_to_A,
symmetrize_fc2,
input_filename,
settings.get_is_compact_fc(),
settings.get_use_alm_fc2(),
alm_options,
log_level):
print("fc2 was not created properly.")
if log_level:
print_error()
sys.exit(1)
else:
if not _create_phono3py_phonon_fc2(phono3py,
force_to_eVperA,
distance_to_A,
symmetrize_fc2,
input_filename,
settings.get_is_compact_fc(),
settings.get_use_alm_fc2(),
alm_options,
log_level):
print("fc2 was not created properly.")
if log_level:
print_error()
sys.exit(1)
if output_filename is None:
filename = 'fc2.hdf5'
else:
filename = 'fc2.' + output_filename + '.hdf5'
if log_level:
print("Writing fc2 to %s" % filename)
write_fc2_to_hdf5(phono3py.get_fc2(),
filename=filename,
p2s_map=p2s_map,
compression=compression)
if log_level:
show_drift_force_constants(phono3py.get_fc2(),
primitive=phonon_primitive,
name='fc2')
def set_dataset_and_force_constants(ph3py,
ph3py_yaml=None,
fc3_filename=None,
fc2_filename=None,
forces_fc3_filename=None,
forces_fc2_filename=None,
fc_calculator=None,
fc_calculator_options=None,
produce_fc=True,
symmetrize_fc=True,
is_compact_fc=False,
cutoff_pair_distance=None,
log_level=0):
read_fc = {'fc2': False, 'fc3': False}
p2s_map = ph3py.primitive.p2s_map
if fc3_filename is not None:
fc3 = read_fc3_from_hdf5(filename=fc3_filename, p2s_map=p2s_map)
ph3py.fc3 = fc3
read_fc['fc3'] = True
if log_level:
print("fc3 was read from \"%s\"." % fc3_filename)
elif forces_fc3_filename is not None:
if type(forces_fc3_filename) is str:
force_filename = forces_fc3_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc3_filename
_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)
elif os.path.isfile("fc3.hdf5"):
ph3py.fc3 = read_fc3_from_hdf5(filename="fc3.hdf5", p2s_map=p2s_map)
read_fc['fc3'] = True
if log_level:
print("fc3 was read from \"fc3.hdf5\".")
elif os.path.isfile("FORCES_FC3"):
disp_filename = None
if os.path.isfile("disp_fc3.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc3.yaml"
elif ph3py_yaml.dataset is None:
disp_filename = "disp_fc3.yaml"
_set_forces_fc3(ph3py, ph3py_yaml, "FORCES_FC3", disp_filename,
produce_fc, symmetrize_fc, is_compact_fc,
fc_calculator, fc_calculator_options,
cutoff_pair_distance, log_level)
elif (ph3py_yaml is not None and ph3py_yaml.dataset is not None
and forces_in_dataset(ph3py_yaml.dataset)):
_set_forces_fc3(ph3py, ph3py_yaml, None, None, produce_fc,
symmetrize_fc, is_compact_fc, fc_calculator,
fc_calculator_options, cutoff_pair_distance, log_level)
if log_level and ph3py.fc3 is not None:
show_drift_fc3(ph3py.fc3, primitive=ph3py.primitive)
if fc2_filename is not None:
fc2 = read_fc2_from_hdf5(filename=fc2_filename, p2s_map=p2s_map)
ph3py.fc2 = fc2
read_fc['fc2'] = True
if log_level:
print("fc2 was read from \"%s\"." % fc2_filename)
elif forces_fc2_filename is not None:
if type(forces_fc2_filename) is str:
force_filename = forces_fc2_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc2_filename
_set_forces_fc2(ph3py, ph3py_yaml, force_filename, disp_filename,
produce_fc, symmetrize_fc, is_compact_fc,
fc_calculator, fc_calculator_options, "phonon_fc2",
log_level)
elif os.path.isfile("fc2.hdf5"):
ph3py.fc2 = read_fc2_from_hdf5(filename="fc2.hdf5", p2s_map=p2s_map)
read_fc['fc2'] = True
if log_level:
print("fc2 was read from \"fc2.hdf5\".")
elif os.path.isfile("FORCES_FC2"):
disp_filename = None
if os.path.isfile("disp_fc2.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc2.yaml"
elif ph3py_yaml.dataset is None:
disp_filename = "disp_fc2.yaml"
_set_forces_fc2(ph3py, ph3py_yaml, "FORCES_FC2", disp_filename,
produce_fc, symmetrize_fc, is_compact_fc,
fc_calculator, fc_calculator_options, "phonon_fc2",
log_level)
elif (ph3py.phonon_supercell_matrix is None and fc_calculator == 'alm'
and ph3py.fc2 is not None):
if log_level:
print("fc2 that was fit simultaneously with fc3 by ALM is used.")
elif (ph3py_yaml is not None and ph3py_yaml.phonon_dataset is not None
and forces_in_dataset(ph3py_yaml.phonon_dataset)):
_set_forces_fc2(ph3py, ph3py_yaml, None, None, produce_fc,
symmetrize_fc, is_compact_fc, fc_calculator,
fc_calculator_options, "phonon_fc2", log_level)
elif (ph3py_yaml is not None and ph3py_yaml.dataset is not None
and forces_in_dataset(ph3py_yaml.dataset)):
_set_forces_fc2(ph3py, ph3py_yaml, None, None, produce_fc,
symmetrize_fc, is_compact_fc, fc_calculator,
fc_calculator_options, "fc2", log_level)
elif os.path.isfile("FORCES_FC3"):
# suppose fc3.hdf5 is read but fc2.hdf5 doesn't exist.
disp_filename = None
if os.path.isfile("disp_fc3.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc3.yaml"
elif ph3py_yaml.dataset is None:
disp_filename = "disp_fc3.yaml"
_set_forces_fc2(ph3py, ph3py_yaml, "FORCES_FC3", disp_filename,
produce_fc, symmetrize_fc, is_compact_fc,
fc_calculator, fc_calculator_options, "fc2", log_level)
if log_level and ph3py.fc2 is not None:
show_drift_force_constants(ph3py.fc2,
primitive=ph3py.phonon_primitive,
name='fc2')
# Cases that dataset is in phono3py.yaml but not forces.
if (ph3py_yaml is not None and ph3py_yaml.dataset is not None):
ph3py.dataset = ph3py_yaml.dataset
if (ph3py_yaml is not None and ph3py_yaml.phonon_dataset is not None):
ph3py.phonon_dataset = ph3py_yaml.phonon_dataset
return read_fc
def create_phono3py_force_constants(phono3py,
phonon_supercell_matrix,
settings,
energy_to_eV=None,
distance_to_A=None,
input_filename=None,
output_filename=None,
log_level=1):
read_fc3 = settings.get_read_fc3()
read_fc2 = settings.get_read_fc2()
symmetrize_fc3_r = settings.get_is_symmetrize_fc3_r()
symmetrize_fc3_q = settings.get_is_symmetrize_fc3_q()
symmetrize_fc2 = settings.get_is_symmetrize_fc2()
if settings.get_is_translational_symmetry():
tsym_type = 1
elif settings.get_tsym_type() > 0:
tsym_type = settings.get_tsym_type()
else:
tsym_type = 0
if log_level:
show_phono3py_force_constants_settings(read_fc3, read_fc2, tsym_type,
symmetrize_fc3_r,
symmetrize_fc3_q,
symmetrize_fc2, settings)
# fc3
if (settings.get_is_joint_dos()
or (settings.get_is_isotope()
and not (settings.get_is_bterta() or settings.get_is_lbte()))
or settings.get_read_gamma() or settings.get_read_amplitude()
or settings.get_constant_averaged_pp_interaction() is not None):
pass
else:
if read_fc3: # Read fc3.hdf5
if input_filename is None:
filename = 'fc3.hdf5'
else:
filename = 'fc3.' + input_filename + '.hdf5'
file_exists(filename, log_level)
if log_level:
print("Reading fc3 from %s" % filename)
fc3 = read_fc3_from_hdf5(filename=filename)
num_atom = phono3py.get_supercell().get_number_of_atoms()
if fc3.shape[0] != num_atom:
print("Matrix shape of fc3 doesn't agree with supercell size.")
if log_level:
print_error()
sys.exit(1)
phono3py.set_fc3(fc3)
else: # fc3 from FORCES_FC3
if not _create_phono3py_fc3(
phono3py, energy_to_eV, distance_to_A, tsym_type,
symmetrize_fc3_r, symmetrize_fc2,
settings.get_cutoff_fc3_distance(), input_filename,
output_filename, settings.get_use_alm(), log_level):
print("fc3 was not created properly.")
if log_level:
print_error()
sys.exit(1)
if log_level:
show_drift_fc3(phono3py.get_fc3())
# fc2
if read_fc2:
if input_filename is None:
filename = 'fc2.hdf5'
else:
filename = 'fc2.' + input_filename + '.hdf5'
file_exists(filename, log_level)
if log_level:
print("Reading fc2 from %s" % filename)
num_atom = phono3py.get_phonon_supercell().get_number_of_atoms()
phonon_fc2 = read_fc2_from_hdf5(filename=filename)
if phonon_fc2.shape[0] != num_atom:
print("Matrix shape of fc2 doesn't agree with supercell size.")
if log_level:
print_error()
sys.exit(1)
phono3py.set_fc2(phonon_fc2)
else:
if log_level:
print("Solving fc2")
if phonon_supercell_matrix is None:
if phono3py.get_fc2() is None:
if not _create_phono3py_fc2(phono3py, energy_to_eV,
distance_to_A, tsym_type,
symmetrize_fc2, input_filename,
settings.get_use_alm(), log_level):
print("fc2 was not created properly.")
if log_level:
print_error()
sys.exit(1)
else:
if not _create_phono3py_phonon_fc2(
phono3py, energy_to_eV, distance_to_A,
tsym_type, symmetrize_fc2, input_filename,
settings.get_use_alm(), log_level):
print("fc2 was not created properly.")
if log_level:
print_error()
sys.exit(1)
if output_filename is None:
filename = 'fc2.hdf5'
else:
filename = 'fc2.' + output_filename + '.hdf5'
if log_level:
print("Writing fc2 to %s" % filename)
write_fc2_to_hdf5(phono3py.get_fc2(), filename=filename)
if log_level:
show_drift_force_constants(phono3py.get_fc2(), name='fc2')
def set_dataset_and_force_constants(
ph3py: Phono3py,
ph3py_yaml: typing.Union[Phono3pyYaml, None] = None,
fc3_filename=None,
fc2_filename=None,
forces_fc3_filename=None,
forces_fc2_filename=None,
fc_calculator=None,
fc_calculator_options=None,
produce_fc=True,
symmetrize_fc=True,
is_compact_fc=False,
cutoff_pair_distance=None,
log_level=0,
):
"""Set displacements, forces, and create force constants."""
read_fc = {"fc2": False, "fc3": False}
p2s_map = ph3py.primitive.p2s_map
phonon_p2s_map = ph3py.phonon_primitive.p2s_map
if fc3_filename is not None:
fc3 = read_fc3_from_hdf5(filename=fc3_filename, p2s_map=p2s_map)
ph3py.fc3 = fc3
read_fc["fc3"] = True
if log_level:
print('fc3 was read from "%s".' % fc3_filename)
elif forces_fc3_filename is not None:
if type(forces_fc3_filename) is str:
force_filename = forces_fc3_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc3_filename
_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,
)
elif os.path.isfile("fc3.hdf5"):
ph3py.fc3 = read_fc3_from_hdf5(filename="fc3.hdf5", p2s_map=p2s_map)
read_fc["fc3"] = True
if log_level:
print('fc3 was read from "fc3.hdf5".')
elif os.path.isfile("FORCES_FC3"):
disp_filename = None
if os.path.isfile("disp_fc3.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc3.yaml"
elif ph3py_yaml.dataset is None:
disp_filename = "disp_fc3.yaml"
_set_forces_fc3(
ph3py,
ph3py_yaml,
"FORCES_FC3",
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
cutoff_pair_distance,
log_level,
)
elif (
ph3py_yaml is not None
and ph3py_yaml.dataset is not None
and forces_in_dataset(ph3py_yaml.dataset)
):
_set_forces_fc3(
ph3py,
ph3py_yaml,
None,
None,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
cutoff_pair_distance,
log_level,
)
if log_level and ph3py.fc3 is not None:
show_drift_fc3(ph3py.fc3, primitive=ph3py.primitive)
if fc2_filename is not None:
fc2 = read_fc2_from_hdf5(filename=fc2_filename, p2s_map=phonon_p2s_map)
ph3py.fc2 = fc2
read_fc["fc2"] = True
if log_level:
print('fc2 was read from "%s".' % fc2_filename)
elif forces_fc2_filename is not None:
if type(forces_fc2_filename) is str:
force_filename = forces_fc2_filename
disp_filename = None
else:
force_filename, disp_filename = forces_fc2_filename
_set_forces_fc2(
ph3py,
ph3py_yaml,
force_filename,
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
"phonon_fc2",
log_level,
)
elif os.path.isfile("fc2.hdf5"):
ph3py.fc2 = read_fc2_from_hdf5(filename="fc2.hdf5", p2s_map=phonon_p2s_map)
read_fc["fc2"] = True
if log_level:
print('fc2 was read from "fc2.hdf5".')
elif os.path.isfile("FORCES_FC2"):
disp_filename = None
if os.path.isfile("disp_fc2.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc2.yaml"
elif ph3py_yaml.phonon_dataset is None:
disp_filename = "disp_fc2.yaml"
if (
disp_filename is None
and ph3py_yaml is not None
and ph3py_yaml.phonon_dataset is None
):
msg = (
'"FORCES_FC2" was found. But phonon displacement dataset '
f'was not found in "{ph3py_yaml.yaml_filename}".'
)
raise RuntimeError(msg)
_set_forces_fc2(
ph3py,
ph3py_yaml,
"FORCES_FC2",
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
"phonon_fc2",
log_level,
)
elif (
ph3py.phonon_supercell_matrix is None
and fc_calculator == "alm"
and ph3py.fc2 is not None
):
if log_level:
print("fc2 that was fit simultaneously with fc3 by ALM is used.")
elif (
ph3py_yaml is not None
and ph3py_yaml.phonon_dataset is not None
and forces_in_dataset(ph3py_yaml.phonon_dataset)
):
_set_forces_fc2(
ph3py,
ph3py_yaml,
None,
None,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
"phonon_fc2",
log_level,
)
elif (
ph3py_yaml is not None
and ph3py_yaml.dataset is not None
and forces_in_dataset(ph3py_yaml.dataset)
):
_set_forces_fc2(
ph3py,
ph3py_yaml,
None,
None,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
"fc2",
log_level,
)
elif os.path.isfile("FORCES_FC3"):
# suppose fc3.hdf5 is read but fc2.hdf5 doesn't exist.
disp_filename = None
if os.path.isfile("disp_fc3.yaml"):
if ph3py_yaml is None:
disp_filename = "disp_fc3.yaml"
elif ph3py_yaml.dataset is None:
disp_filename = "disp_fc3.yaml"
_set_forces_fc2(
ph3py,
ph3py_yaml,
"FORCES_FC3",
disp_filename,
produce_fc,
symmetrize_fc,
is_compact_fc,
fc_calculator,
fc_calculator_options,
"fc2",
log_level,
)
if log_level and ph3py.fc2 is not None:
show_drift_force_constants(
ph3py.fc2, primitive=ph3py.phonon_primitive, name="fc2"
)
# Cases that dataset is in phono3py.yaml but not forces.
if ph3py.dataset is None:
if ph3py_yaml is not None and ph3py_yaml.dataset is not None:
ph3py.dataset = ph3py_yaml.dataset
if ph3py_yaml is not None and ph3py_yaml.phonon_dataset is not None:
ph3py.phonon_dataset = ph3py_yaml.phonon_dataset
return read_fc