scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Call symfc project for FD when phonopy-load and fc-calculator is blank

This commit is contained in:
Atsushi Togo 2025-06-25 14:41:26 +09:00
parent ac2653147e
commit 9441266bbb
6 changed files with 34 additions and 28 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
example/NaCl-rd/get_phonopy_params_4x4x4.py Normal file
View File

@ -0,0 +1,13 @@
import phonopy
import phono3py
ph3 = phono3py.load("phono3py_params_NaCl.yaml.xz", produce_fc=False, log_level=2)
ph = phonopy.Phonopy(
unitcell=ph3.unitcell,
supercell_matrix=ph3.phonon_supercell_matrix,
primitive_matrix=ph3.primitive_matrix,
)
ph.dataset = ph3.phonon_dataset
ph.nac_params = ph3.nac_params
ph.save("phonopy_params_NaCl.yaml")

21
phono3py/api_phono3py.py
View File

@ -1536,10 +1536,8 @@ class Phono3py:
fc2 = fc_solver.force_constants[2]
fc3 = fc_solver.force_constants[3]
if symmetrize_fc3r and (
fc_calculator is None or fc_calculator == "traditional"
):
if use_symfc_projector:
if symmetrize_fc3r:
if use_symfc_projector and fc_calculator is None:
if self._log_level:
print("Symmetrizing fc3 by symfc projector.", flush=True)
fc3 = symmetrize_by_projector(
@ -1548,6 +1546,7 @@ class Phono3py:
3,
primitive=self._primitive,
log_level=self._log_level,
show_credit=True,
)
if self._fc2 is None:
if self._log_level:
@ -1559,16 +1558,22 @@ class Phono3py:
primitive=self._primitive,
log_level=self._log_level,
)
else:
elif fc_calculator is None or fc_calculator == "traditional":
if self._log_level:
print("Symmetrizing fc3 by traditional approach.", flush=True)
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:
if self._fc2 is None:
if self._log_level:
print("Symmetrizing fc2 by traditional approach.", flush=True)
if is_compact_fc:
symmetrize_compact_force_constants(fc2, self._primitive)
else:
symmetrize_force_constants(fc2)
self._fc3 = fc3

4
phono3py/cui/create_supercells.py
View File

@ -44,7 +44,7 @@ import numpy as np
from numpy.typing import ArrayLike
from phonopy.cui.collect_cell_info import CellInfoResult
from phonopy.cui.collect_cell_info import get_cell_info as phonopy_get_cell_info
from phonopy.cui.settings import PhonopySettings
from phonopy.cui.settings import Settings
from phonopy.interface.calculator import write_supercells_with_displacements
from phonopy.structure.cells import print_cell
@ -80,7 +80,7 @@ def get_cell_info(
) -> Phono3pyCellInfoResult:
"""Return calculator interface and crystal structure information."""
cell_info = phonopy_get_cell_info(
cast(PhonopySettings, settings),
cast(Settings, settings),
cell_filename,
log_level=log_level,
load_phonopy_yaml=load_phonopy_yaml,

9
phono3py/cui/load.py
View File

@ -381,7 +381,6 @@ def load(
fc_calculator_options=fc_calculator_options,
symmetrize_fc=symmetrize_fc,
is_compact_fc=is_compact_fc,
log_level=log_level,
)
if log_level and ph3py.fc3 is not None:
@ -412,12 +411,11 @@ def load_fc2_and_fc3(
def compute_force_constants_from_datasets(
ph3py: Phono3py,
fc_calculator: Literal["traditional", "symfc", "alm"] | None = None,
fc_calculator: Literal["traditional", "symfc", "alm"] | str | None = None,
fc_calculator_options: str | None = None,
cutoff_pair_distance: float | None = None,
symmetrize_fc: bool = True,
is_compact_fc: bool = True,
log_level: int = 0,
load_phono3py_yaml: bool = False,
):
"""Compute force constants from datasets.
@ -449,9 +447,6 @@ def compute_force_constants_from_datasets(
use_symfc_projector=load_phono3py_yaml,
)
if log_level and symmetrize_fc and fc_calculator is None:
print("fc3 was symmetrized.")
if not exist_fc2:
if (
ph3py.phonon_supercell_matrix is None and forces_in_dataset(ph3py.dataset)
@ -466,8 +461,6 @@ def compute_force_constants_from_datasets(
fc_calculator_options=fc2_calc_opts,
use_symfc_projector=load_phono3py_yaml,
)
if log_level and symmetrize_fc and fc_calculator is None:
print("fc2 was symmetrized.")
def _load_fc3(

9
phono3py/cui/phono3py_script.py
View File

@ -617,7 +617,6 @@ def _produce_force_constants(
cutoff_pair_distance=cutoff_pair_distance,
symmetrize_fc=settings.fc_symmetry,
is_compact_fc=settings.is_compact_fc,
log_level=log_level,
load_phono3py_yaml=load_phono3py_yaml,
)
except ForceCalculatorRequiredError as e:
@ -637,7 +636,6 @@ def _produce_force_constants(
cutoff_pair_distance=cutoff_pair_distance,
symmetrize_fc=settings.fc_symmetry,
is_compact_fc=settings.is_compact_fc,
log_level=log_level,
)
if log_level:
@ -659,10 +657,6 @@ def _produce_force_constants(
sys.exit(1)
if log_level:
if load_phono3py_yaml:
print("Max drift after symmetrization by symfc projector: ")
else:
print("Max drift after symmetrization by translation: ")
show_drift_fc3(ph3py.fc3, primitive=ph3py.primitive)
show_drift_force_constants(
ph3py.fc2, primitive=ph3py.phonon_primitive, name="fc2"
@ -1235,9 +1229,10 @@ def main(**argparse_control):
###################
if settings.use_pypolymlp:
assert ph3py.mlp_dataset is None
if ph3py.dataset is not None:
if ph3py.dataset is not None: # If None, load mlp from polymlp.yaml.
ph3py.mlp_dataset = ph3py.dataset
ph3py.dataset = None
prepare_dataset = (
settings.create_displacements or settings.random_displacements is not None
)

6
phono3py/interface/fc_calculator.py
View File

@ -120,9 +120,9 @@ class FC3Solver(FCSolver):
def extract_fc2_fc3_calculators(
fc_calculator: str | None,
fc_calculator: Literal["traditional", "symfc", "alm"] | str | None,
order: int,
) -> str | None:
) -> Literal["traditional", "symfc", "alm"] | str | None:
"""Extract fc_calculator and fc_calculator_options for fc2 and fc3.
fc_calculator : str
@ -177,7 +177,7 @@ def get_fc_calculator_params(
fc_calculator_options: str | None,
cutoff_pair_distance: float | None,
log_level: int = 0,
) -> tuple[Literal["traditional", "symfc", "alm"] | None, str | None]:
) -> tuple[str | None, str | None]:
"""Compile fc_calculator and fc_calculator_options from input settings."""
_fc_calculator = None
fc_calculator_list = []