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"""Tests of functions in utils_O3."""
import numpy as np
import pytest
from symfc.spg_reps import SpgRepsO3
from symfc.utils.cutoff_tools import FCCutoff
from symfc.utils.utils import SymfcAtoms
from symfc.utils.utils_O3 import (
get_atomic_lat_trans_decompr_indices_O3,
get_compr_coset_projector_O3,
get_lat_trans_compr_matrix_O3,
get_lat_trans_decompr_indices_O3,
)
def structure_bcc():
"""Get bcc structure."""
lattice = np.array([[2, 0, 0], [0, 2, 0], [0, 0, 2]])
positions = np.array([[0, 0, 0], [0.5, 0.5, 0.5]])
numbers = [1, 1]
supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers)
spg_reps = SpgRepsO3(supercell)
trans_perms = spg_reps.translation_permutations
return supercell, trans_perms, spg_reps
def structure_bcc_rev():
"""Get modified bcc structure."""
lattice = np.array([[2, 0, 0], [0, 2, 0], [0, 0, 2]])
positions = np.array([[0, 0, 0], [0.49, 0.5, 0.5]])
numbers = [1, 1]
supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers)
spg_reps = SpgRepsO3(supercell)
trans_perms = spg_reps.translation_permutations
return supercell, trans_perms, spg_reps
supercell, trans_perms, spg_reps = structure_bcc()
def test_lat_trans():
"""Test lat_trans_indices and lat_trans_compr_matrix."""
decompr_idx = get_lat_trans_decompr_indices_O3(trans_perms)
atomic_decompr_idx = get_atomic_lat_trans_decompr_indices_O3(trans_perms)
np.testing.assert_array_equal(atomic_decompr_idx, [0, 1, 2, 3, 3, 2, 1, 0])
decompr_idx_from_atomic = (
atomic_decompr_idx[:, None] * 27 + np.arange(27)[None, :]
).reshape(-1)
np.testing.assert_array_equal(decompr_idx, decompr_idx_from_atomic)
c_trans = get_lat_trans_compr_matrix_O3(trans_perms)
row, col = c_trans.nonzero()
np.testing.assert_array_equal(decompr_idx, col)
np.testing.assert_allclose(c_trans.data, [0.7071067811865475] * len(decompr_idx))
def test_coset_projector_O3():
"""Test get_compr_coset_projector_O3."""
atomic_decompr_idx = get_atomic_lat_trans_decompr_indices_O3(trans_perms)
coset = get_compr_coset_projector_O3(spg_reps, atomic_decompr_idx)
assert coset.trace() == pytest.approx(0.0)
assert np.sum(coset.data) == pytest.approx(0.0)
supercell_rev, trans_perms_rev, spg_reps_rev = structure_bcc_rev()
atomic_decompr_idx = get_atomic_lat_trans_decompr_indices_O3(trans_perms_rev)
coset = get_compr_coset_projector_O3(spg_reps_rev, atomic_decompr_idx)
assert coset.trace() == pytest.approx(16.0)
assert np.sum(coset.data) == pytest.approx(0.0)
coset = get_compr_coset_projector_O3(
spg_reps_rev,
atomic_decompr_idx,
fc_cutoff=FCCutoff(supercell_rev, cutoff=1),
)
assert coset.trace() == pytest.approx(4.0)
assert np.sum(coset.data) == pytest.approx(0.0)
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