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"""Tests for symfc interface."""
from __future__ import annotations
from typing import Optional
import numpy as np
import pytest
from phonopy import Phonopy
from phonopy.harmonic.force_constants import (
compact_fc_to_full_fc,
full_fc_to_compact_fc,
)
from phonopy.interface.symfc import SymfcFCSolver, symmetrize_by_projector
@pytest.mark.parametrize("cutoff", [None, {3: 5.0}])
def test_symfc_cutoff(ph_nacl: Phonopy, cutoff: Optional[dict]):
"""Test symfc interface with cutoff distance."""
ph = ph_nacl
symfc_solver = SymfcFCSolver(
ph.supercell,
symmetry=ph.symmetry,
options={"cutoff": cutoff},
log_level=1,
)
symfc_solver.compute_basis_set(
orders=[2, 3],
)
basis_set_fc3 = symfc_solver.basis_set[3]
if cutoff is None:
assert basis_set_fc3.basis_set.shape == (
786,
758,
)
else:
assert basis_set_fc3.basis_set.shape == (
80,
67,
)
nonzero_elems = symfc_solver.get_nonzero_atomic_indices_fc3()
assert nonzero_elems is not None
assert nonzero_elems.size == len(ph.supercell) ** 3
assert nonzero_elems.sum() == 21952
def test_symmetrize_by_projector(
ph_zr3n4_nofcsym: Phonopy, ph_zr3n4_nofcsym_compact_fc: Phonopy
):
"""Test symmetrization by projector."""
for i, ph in enumerate((ph_zr3n4_nofcsym, ph_zr3n4_nofcsym_compact_fc)):
fc_sym = symmetrize_by_projector(
ph.supercell,
ph.force_constants,
2,
primitive=ph.primitive,
log_level=2,
)
diff = ph.force_constants - fc_sym
assert diff.max() == pytest.approx(0.001016, rel=1e-5)
if i == 1:
fc_sym = compact_fc_to_full_fc(ph.primitive, fc_sym)
for i, j, k in list(np.ndindex((len(ph.supercell), 3, 3))):
assert fc_sym[:, i, j, k].sum() == pytest.approx(0)
assert fc_sym[i, :, j, k].sum() == pytest.approx(0)
def test_symmetrize_by_projector_with_inconsistent_p2s(
ph_tio2_nofcsym: Phonopy,
):
"""Test symmetrization by projector with special shape of compact fc.
This is not an ideal situation, but user might encounter it when a
non-primitive cell is used as the phonopy's primitive cell.
"""
ph = ph_tio2_nofcsym
ph_copy = Phonopy(unitcell=ph.unitcell, supercell_matrix=ph.supercell_matrix)
fc = full_fc_to_compact_fc(
ph_copy.primitive,
ph.force_constants,
)
with pytest.warns(
UserWarning,
match="p2s_map of primitive cell does not match with p2s_map of symfc.",
):
fc_sym = symmetrize_by_projector(
ph_copy.supercell,
fc,
2,
primitive=ph_copy.primitive,
log_level=2,
)
assert (fc - fc_sym).max() == pytest.approx(0.0010540, rel=1e-5)
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