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Avoid redundant calculation of fc2

This commit is contained in:
Atsushi Togo 2025-07-22 15:57:20 +09:00
parent b7a71c2883
commit 21d4d86698
2 changed files with 15 additions and 10 deletions
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22
phono3py/api_phono3py.py
View File

@ -81,7 +81,10 @@ from phonopy.structure.symmetry import Symmetry
from phono3py.conductivity.init_direct_solution import get_thermal_conductivity_LBTE
from phono3py.conductivity.init_rta import get_thermal_conductivity_RTA
from phono3py.interface.fc_calculator import FC3Solver
from phono3py.interface.fc_calculator import (
FC3Solver,
extract_fc2_fc3_calculators_options,
)
from phono3py.interface.phono3py_yaml import Phono3pyYaml
from phono3py.phonon.grid import BZGrid
from phono3py.phonon3.dataset import forces_in_dataset
@ -1556,12 +1559,13 @@ class Phono3py:
if fc_calculator == "traditional" or fc_calculator is None:
if symmetrize_fc3r:
fc3_calc_opts = extract_fc2_fc3_calculators_options(
fc_calculator_options, 3
)
if use_symfc_projector and fc_calculator is None:
self.symmetrize_fc3(
use_symfc_projector=True, options=fc_calculator_options
)
self.symmetrize_fc3(use_symfc_projector=True, options=fc3_calc_opts)
else:
self.symmetrize_fc3(options=fc_calculator_options)
self.symmetrize_fc3(options=fc3_calc_opts)
elif fc_calculator == "symfc":
symfc_solver = cast(SymfcFCSolver, fc_solver.fc_solver)
fc3_nonzero_elems = symfc_solver.get_nonzero_atomic_indices_fc3()
@ -1584,13 +1588,15 @@ class Phono3py:
self._fc2 = fc2
if fc_calculator == "traditional" or fc_calculator is None:
if symmetrize_fc3r:
fc2_calc_opts = extract_fc2_fc3_calculators_options(
fc_calculator_options, 2
)
if use_symfc_projector and fc_calculator is None:
self.symmetrize_fc2(
use_symfc_projector=True,
options=fc_calculator_options,
use_symfc_projector=True, options=fc2_calc_opts
)
else:
self.symmetrize_fc2(options=fc_calculator_options)
self.symmetrize_fc2(options=fc2_calc_opts)
def symmetrize_fc3(
self,

3
phono3py/cui/load.py
View File

@ -438,7 +438,6 @@ def compute_force_constants_from_datasets(
fc3_calc_opts, cutoff_pair_distance
)
fc2_calc_opts = extract_fc2_fc3_calculators_options(fc_calculator_options, 2)
exist_fc2 = ph3py.fc2 is not None
if ph3py.fc3 is None and forces_in_dataset(ph3py.dataset):
ph3py.produce_fc3(
symmetrize_fc3r=symmetrize_fc,
@ -448,7 +447,7 @@ def compute_force_constants_from_datasets(
use_symfc_projector=load_phono3py_yaml,
)
if not exist_fc2:
if ph3py.fc2 is None or fc3_calculator != fc2_calculator:
if (
ph3py.phonon_supercell_matrix is None and forces_in_dataset(ph3py.dataset)
) or (