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Merge CUI routines to handle NAC

This commit is contained in:
Atsushi Togo 2025-06-23 11:08:27 +09:00
parent d4dcd0465e
commit bb1012784d
1 changed files with 15 additions and 36 deletions
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51
phono3py/cui/phono3py_script.py
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@ -71,7 +71,6 @@ from phonopy.structure.cells import isclose as cells_isclose
from phono3py import Phono3py, Phono3pyIsotope, Phono3pyJointDos
from phono3py.cui.create_force_constants import (
create_phono3py_force_constants,
get_fc_calculator_params,
run_pypolymlp_to_compute_forces,
)
@ -557,13 +556,12 @@ def grid_addresses_to_grid_points(grid_addresses: NDArray, bz_grid: BZGrid):
return bz_grid.grg2bzg[grid_points]
def create_supercells_with_displacements(
def _create_supercells_with_displacements(
settings: Phono3pySettings,
cell_info: Phono3pyCellInfoResult,
confs_dict: dict,
unitcell_filename: str,
interface_mode: Optional[str],
load_phono3py_yaml: bool,
symprec: float,
log_level: int,
):
@ -589,7 +587,6 @@ def create_supercells_with_displacements(
unitcell_filename,
log_level,
nac_factor=get_physical_units().Hartree * get_physical_units().Bohr,
load_phonopy_yaml=load_phono3py_yaml,
)
if log_level:
@ -1044,13 +1041,12 @@ def main(**argparse_control):
# Create supercells with displacements and then exit #
######################################################
if not settings.use_pypolymlp:
create_supercells_with_displacements(
_create_supercells_with_displacements(
settings,
cell_info,
confs_dict,
unitcell_filename,
interface_mode,
load_phono3py_yaml,
symprec,
log_level,
)
@ -1195,23 +1191,21 @@ def main(**argparse_control):
unitcell_filename,
log_level,
nac_factor=get_physical_units().Hartree * get_physical_units().Bohr,
load_phonopy_yaml=load_phono3py_yaml,
)
############
# Datasets #
############
if load_phono3py_yaml:
assert ph3py.dataset is None
assert ph3py.phonon_dataset is None
load_dataset_and_phonon_dataset(
ph3py,
ph3py_yaml=cast(Phono3pyYaml, cell_info.phonopy_yaml),
phono3py_yaml_filename=unitcell_filename,
cutoff_pair_distance=settings.cutoff_pair_distance,
calculator=interface_mode,
log_level=log_level,
)
assert ph3py.dataset is None
assert ph3py.phonon_dataset is None
load_dataset_and_phonon_dataset(
ph3py,
ph3py_yaml=cast(Phono3pyYaml, cell_info.phonopy_yaml),
phono3py_yaml_filename=unitcell_filename,
cutoff_pair_distance=settings.cutoff_pair_distance,
calculator=interface_mode,
log_level=log_level,
)
###################
# polynomial MLPs #
@ -1262,24 +1256,9 @@ def main(**argparse_control):
###################
# Force constants #
###################
if load_phono3py_yaml:
assert ph3py.fc2 is None
assert ph3py.fc3 is None
_store_force_constants(ph3py, settings, log_level)
else:
try:
create_phono3py_force_constants(
ph3py,
settings,
ph3py_yaml=cast(Phono3pyYaml, cell_info.phonopy_yaml),
phono3py_yaml_filename=unitcell_filename,
calculator=interface_mode,
input_filename=input_filename,
output_filename=output_filename,
log_level=log_level,
)
except ForceCalculatorRequiredError:
_show_fc_calculator_not_found(log_level)
assert ph3py.fc2 is None
assert ph3py.fc3 is None
_store_force_constants(ph3py, settings, log_level)
############################################
# Phonon Gruneisen parameter and then exit #