def _create_phono3py_phonon_fc2(phono3py, energy_to_eV, distance_to_A,
tsym_type, symmetrize_fc2, input_filename,
log_level):
if input_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + input_filename + '.yaml'
if log_level:
print("Displacement dataset is read from %s." % filename)
file_exists(filename, log_level)
disp_dataset = parse_disp_fc2_yaml(filename=filename)
num_atom = phono3py.get_phonon_supercell().get_number_of_atoms()
if disp_dataset['natom'] != num_atom:
print("Number of atoms in supercell is not consistent with %s" %
filename)
if log_level:
print_error()
sys.exit(1)
_convert_displacement_unit(disp_dataset, distance_to_A, is_fc2=True)
if log_level:
print("Sets of supercell forces are read from %s." % "FORCES_FC2")
file_exists("FORCES_FC2", log_level)
forces_fc2 = parse_FORCES_FC2(disp_dataset)
if not forces_fc2:
return False
_convert_force_unit(forces_fc2, energy_to_eV, distance_to_A)
phono3py.produce_fc2(forces_fc2,
displacement_dataset=disp_dataset,
translational_symmetry_type=tsym_type,
is_permutation_symmetry=symmetrize_fc2)
return True
def _create_phono3py_phonon_fc2(phono3py, tsym_type, symmetrize_fc2,
input_filename, log_level):
if input_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + input_filename + '.yaml'
if log_level:
print("Displacement dataset is read from %s." % filename)
file_exists(filename, log_level)
disp_dataset = parse_disp_fc2_yaml(filename=filename)
if log_level:
print("Sets of supercell forces are read from %s." % "FORCES_FC2")
file_exists("FORCES_FC2", log_level)
forces_fc2 = parse_FORCES_FC2(disp_dataset)
phono3py.produce_fc2(forces_fc2,
displacement_dataset=disp_dataset,
translational_symmetry_type=tsym_type,
is_permutation_symmetry=symmetrize_fc2)
def _create_phono3py_phonon_fc2(phono3py,
energy_to_eV,
distance_to_A,
tsym_type,
symmetrize_fc2,
input_filename,
log_level):
if input_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + input_filename + '.yaml'
if log_level:
print("Displacement dataset is read from %s." % filename)
file_exists(filename, log_level)
disp_dataset = parse_disp_fc2_yaml(filename=filename)
num_atom = phono3py.get_phonon_supercell().get_number_of_atoms()
if disp_dataset['natom'] != num_atom:
print("Number of atoms in supercell is not consistent with %s" %
filename)
if log_level:
print_error()
sys.exit(1)
_convert_displacement_unit(disp_dataset, distance_to_A, is_fc2=True)
if log_level:
print("Sets of supercell forces are read from %s." %
"FORCES_FC2")
file_exists("FORCES_FC2", log_level)
forces_fc2 = parse_FORCES_FC2(disp_dataset)
if not forces_fc2:
return False
_convert_force_unit(forces_fc2, energy_to_eV, distance_to_A)
phono3py.produce_fc2(
forces_fc2,
displacement_dataset=disp_dataset,
translational_symmetry_type=tsym_type,
is_permutation_symmetry=symmetrize_fc2)
return True
