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Refine behaviour of symfc-memsize

This commit is contained in:
Atsushi Togo 2025-05-16 22:35:48 +09:00
parent 4a735f317e
commit e10b20260a
6 changed files with 29 additions and 19 deletions
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3
phono3py/cui/create_force_constants.py
View File

@ -457,7 +457,6 @@ def run_pypolymlp_to_compute_forces(
fc_calculator: Optional[str] = None,
fc_calculator_options: Optional[str] = None,
cutoff_pair_distance: Optional[float] = None,
random_displacements: Optional[str] = None,
symfc_memory_size: Optional[float] = None,
mlp_filename: Optional[str] = None,
log_level: int = 0,
@ -542,8 +541,8 @@ def run_pypolymlp_to_compute_forces(
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options,
cutoff_pair_distance=cutoff_pair_distance,
random_displacements=random_displacements,
symfc_memory_size=symfc_memory_size,
random_displacements=number_of_snapshots,
supercell=ph3py.supercell,
primitive=ph3py.primitive,
symmetry=ph3py.symmetry,

2
phono3py/cui/create_supercells.py
View File

@ -94,8 +94,8 @@ def create_phono3py_supercells(
fc_calculator=settings.fc_calculator,
fc_calculator_options=settings.fc_calculator_options,
cutoff_pair_distance=settings.cutoff_pair_distance,
random_displacements=settings.random_displacements,
symfc_memory_size=settings.symfc_memory_size,
random_displacements=settings.random_displacements,
supercell=ph3.supercell,
primitive=ph3.primitive,
symmetry=ph3.symmetry,

25
phono3py/cui/phono3py_script.py
View File

@ -598,15 +598,27 @@ def _store_force_constants(ph3py: Phono3py, settings: Phono3pySettings, log_leve
load_fc2_and_fc3(ph3py, log_level=log_level)
cutoff_pair_distance = determine_cutoff_pair_distance(
fc_calculator=settings.fc_calculator,
fc_calculator_options=settings.fc_calculator_options,
cutoff_pair_distance=settings.cutoff_pair_distance,
)
cutoff_pair_distance = None
if settings.use_pypolymlp:
cutoff_pair_distance = ph3py.dataset.get("cutoff_distance")
if cutoff_pair_distance is None:
cutoff_pair_distance = determine_cutoff_pair_distance(
fc_calculator=settings.fc_calculator,
fc_calculator_options=settings.fc_calculator_options,
cutoff_pair_distance=settings.cutoff_pair_distance,
symfc_memory_size=settings.symfc_memory_size,
random_displacements=settings.random_displacements,
supercell=ph3py.supercell,
primitive=ph3py.primitive,
log_level=log_level,
)
if cutoff_pair_distance is None:
cutoff_pair_distance = ph3py.dataset.get("cutoff_distance")
(fc_calculator, fc_calculator_options) = get_fc_calculator_params(
settings.fc_calculator,
settings.fc_calculator_options,
settings.cutoff_pair_distance,
cutoff_pair_distance,
log_level=(not read_fc3) * 1,
)
try:
@ -1186,7 +1198,6 @@ def main(**argparse_control):
fc_calculator=settings.fc_calculator,
fc_calculator_options=settings.fc_calculator_options,
cutoff_pair_distance=settings.cutoff_pair_distance,
random_displacements=settings.random_displacements,
symfc_memory_size=settings.symfc_memory_size,
prepare_dataset=prepare_dataset,
log_level=log_level,

10
phono3py/interface/fc_calculator.py
View File

@ -214,8 +214,8 @@ def determine_cutoff_pair_distance(
fc_calculator: Optional[str] = None,
fc_calculator_options: Optional[str] = None,
cutoff_pair_distance: Optional[float] = None,
random_displacements: Optional[str] = None,
symfc_memory_size: Optional[float] = None,
random_displacements: Optional[Union[int, str]] = None,
supercell: Optional[PhonopyAtoms] = None,
primitive: Optional[Primitive] = None,
symmetry: Optional[Symmetry] = None,
@ -228,8 +228,12 @@ def determine_cutoff_pair_distance(
cutoff_pair_distance,
symfc_memory_size,
)
if random_displacements == "auto" and _symfc_memory_size is not None:
if fc_calculator != "symfc":
if random_displacements is not None and random_displacements != "auto":
_symfc_memory_size = None
if _symfc_memory_size is not None:
if fc_calculator is None:
pass
elif fc_calculator != "symfc":
raise RuntimeError(
"Estimation of cutoff_pair_distance by memory size is only "
"available for symfc calculator."

4
test/cui/test_phono3py_load_script.py
View File

@ -230,7 +230,7 @@ def test_phono3py_load_with_pypolymlp_nacl():
# Stage2 (cutoff test)
argparse_control = _get_phono3py_load_args(
cwd / ".." / "phono3py.yaml",
cwd_called / "phono3py.yaml",
fc_calculator="symfc",
fc_calculator_options="|cutoff=4.0",
random_displacements="auto",
@ -263,7 +263,7 @@ def test_phono3py_load_with_pypolymlp_nacl():
# Stage3 (memsize test)
argparse_control = _get_phono3py_load_args(
cwd / ".." / "phono3py.yaml",
cwd_called / "phono3py.yaml",
fc_calculator="symfc",
fc_calculator_options="|memsize=0.05",
random_displacements="auto",

4
test/interface/test_fc_calculator.py
View File

@ -29,7 +29,6 @@ def test_determine_cutoff_pair_distance_with_memsize(aln_cell: PhonopyAtoms) ->
cutoff = determine_cutoff_pair_distance(
fc_calculator="symfc",
fc_calculator_options="|memsize=0.1",
random_displacements="auto",
supercell=ph3.supercell,
primitive=ph3.primitive,
symmetry=ph3.symmetry,
@ -39,7 +38,6 @@ def test_determine_cutoff_pair_distance_with_memsize(aln_cell: PhonopyAtoms) ->
cutoff = determine_cutoff_pair_distance(
fc_calculator="symfc",
random_displacements="auto",
symfc_memory_size=0.2,
supercell=ph3.supercell,
primitive=ph3.primitive,
@ -51,7 +49,6 @@ def test_determine_cutoff_pair_distance_with_memsize(aln_cell: PhonopyAtoms) ->
cutoff = determine_cutoff_pair_distance(
fc_calculator="symfc",
fc_calculator_options="|memsize=0.1",
random_displacements="auto",
symfc_memory_size=0.2,
supercell=ph3.supercell,
primitive=ph3.primitive,
@ -64,7 +61,6 @@ def test_determine_cutoff_pair_distance_with_memsize(aln_cell: PhonopyAtoms) ->
cutoff = determine_cutoff_pair_distance(
fc_calculator="alm",
fc_calculator_options="|memsize=0.1",
random_displacements="auto",
symfc_memory_size=0.2,
supercell=ph3.supercell,
primitive=ph3.primitive,