mirror of https://github.com/phonopy/phono3py.git
Add symmetrize_fc2 and symmetrize_fc3 in Phono3py class
This commit is contained in:
Atsushi Togo
parent
93a5e0ed3c
commit
260e4a5e75
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@ -1536,49 +1536,15 @@ class Phono3py:
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fc2 = fc_solver.force_constants[2]
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fc3 = fc_solver.force_constants[3]
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if symmetrize_fc3r:
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if use_symfc_projector and fc_calculator is None:
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if self._log_level:
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print("Symmetrizing fc3 by symfc projector.", flush=True)
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fc3 = symmetrize_by_projector(
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self._supercell,
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fc3,
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3,
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primitive=self._primitive,
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log_level=self._log_level,
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show_credit=True,
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)
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if self._fc2 is None:
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if self._log_level:
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print("Symmetrizing fc2 by symfc projector.", flush=True)
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fc2 = symmetrize_by_projector(
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self._supercell,
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fc2,
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2,
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primitive=self._primitive,
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log_level=self._log_level,
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)
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elif fc_calculator is None or fc_calculator == "traditional":
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if self._log_level:
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print("Symmetrizing fc3 by traditional approach.", flush=True)
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if is_compact_fc:
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set_translational_invariance_compact_fc3(fc3, self._primitive)
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set_permutation_symmetry_compact_fc3(fc3, self._primitive)
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else:
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set_translational_invariance_fc3(fc3)
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set_permutation_symmetry_fc3(fc3)
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if self._fc2 is None:
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if self._log_level:
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print("Symmetrizing fc2 by traditional approach.", flush=True)
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if is_compact_fc:
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symmetrize_compact_force_constants(fc2, self._primitive)
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else:
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symmetrize_force_constants(fc2)
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self._fc3 = fc3
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self._fc3_nonzero_indices = None
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if fc_calculator == "symfc":
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if fc_calculator == "traditional" or fc_calculator is None:
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if symmetrize_fc3r:
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self.symmetrize_fc3(
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use_symfc_projector=use_symfc_projector and fc_calculator is None
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)
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elif fc_calculator == "symfc":
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symfc_solver = cast(SymfcFCSolver, fc_solver.fc_solver)
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fc3_nonzero_elems = symfc_solver.get_nonzero_atomic_indices_fc3()
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options = symfc_solver.options
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@ -1596,18 +1562,40 @@ class Phono3py:
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fc3_nonzero_elems, dtype="byte", order="C"
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)
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# fc2 as obtained above will not be set when "|" in fc-calculator setting.
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if fc_calculator is not None and "|" in fc_calculator:
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fc2 = None
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if fc_calculator_options is not None and "|" in fc_calculator_options:
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fc2 = None
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# fc2 should not be set if phonon_supercell_matrix is available.
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if self._phonon_supercell_matrix is not None:
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fc2 = None
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# Normally self._fc2 is overwritten in produce_fc2
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if self._fc2 is None:
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if self._phonon_supercell_matrix is None:
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self._fc2 = fc2
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if fc_calculator == "traditional" or fc_calculator is None:
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if symmetrize_fc3r:
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self.symmetrize_fc2(
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use_symfc_projector=use_symfc_projector
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and fc_calculator is None
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)
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def symmetrize_fc3(self, use_symfc_projector: bool = False):
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"""Symmetrize fc3 by symfc projector or traditional approach."""
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if self._fc3 is None:
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raise RuntimeError("fc3 is not set. Call produce_fc3 first.")
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if use_symfc_projector:
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if self._log_level:
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print("Symmetrizing fc3 by symfc projector.", flush=True)
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self._fc3 = symmetrize_by_projector(
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self._supercell,
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self._fc3,
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3,
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primitive=self._primitive,
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log_level=self._log_level,
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show_credit=True,
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)
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else:
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if self._log_level:
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print("Symmetrizing fc3 by traditional approach.", flush=True)
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if self._fc3.shape[0] == self._fc3.shape[1]:
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set_translational_invariance_fc3(self._fc3)
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set_permutation_symmetry_fc3(self._fc3)
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else:
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set_translational_invariance_compact_fc3(self._fc3, self._primitive)
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set_permutation_symmetry_compact_fc3(self._fc3, self._primitive)
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def produce_fc2(
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self,
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@ -1653,6 +1641,9 @@ class Phono3py:
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if not forces_in_dataset(disp_dataset):
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raise RuntimeError("Forces are not set in the dataset.")
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if self._log_level:
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print("Computing phonon fc2.", flush=True)
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self._fc2 = get_fc2(
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self._phonon_supercell,
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disp_dataset,
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@ -1665,21 +1656,43 @@ class Phono3py:
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)
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if symmetrize_fc2 and (fc_calculator is None or fc_calculator == "traditional"):
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if use_symfc_projector:
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self._fc2 = symmetrize_by_projector(
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self._phonon_supercell,
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self._fc2,
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2,
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primitive=self._primitive,
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log_level=self._log_level,
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)
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self.symmetrize_fc2(
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use_symfc_projector=use_symfc_projector and fc_calculator is None
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)
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def symmetrize_fc2(self, use_symfc_projector: bool = False):
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"""Symmetrize fc2 by symfc projector or traditional approach."""
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if self._fc2 is None:
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raise RuntimeError(
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"fc2 is not set. Call produce_fc3 or produce_fc2 (phonon_fc2) first."
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)
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if self._phonon_supercell_matrix is None:
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supercell = self._supercell
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primitive = self._primitive
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else:
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supercell = self._phonon_supercell
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primitive = self._phonon_primitive
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assert self._fc2.shape[1] == len(supercell)
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if use_symfc_projector:
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if self._log_level:
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print("Symmetrizing fc2 by symfc projector.", flush=True)
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self._fc2 = symmetrize_by_projector(
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supercell,
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self._fc2,
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2,
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primitive=primitive,
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log_level=self._log_level,
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show_credit=True,
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)
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else:
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if self._log_level:
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print("Symmetrizing fc2 by traditional approach.", flush=True)
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if self._fc2.shape[0] == self._fc2.shape[1]:
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symmetrize_force_constants(self._fc2)
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else:
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if is_compact_fc:
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symmetrize_compact_force_constants(
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self._fc2, self._phonon_primitive
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)
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else:
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symmetrize_force_constants(self._fc2)
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symmetrize_compact_force_constants(self._fc2, primitive)
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def cutoff_fc3_by_zero(self, cutoff_distance, fc3=None):
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"""Set zero to fc3 elements out of cutoff distance.
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