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"""Tests of functions in translation_tools_O3."""
import numpy as np
import pytest
import scipy
from symfc.spg_reps import SpgRepsBase
from symfc.utils.cutoff_tools import FCCutoff
from symfc.utils.translation_tools_O3 import compressed_projector_sum_rules_O3
from symfc.utils.utils import SymfcAtoms
from symfc.utils.utils_O3 import get_atomic_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 = SpgRepsBase(supercell)
trans_perms = spg_reps.translation_permutations
return supercell, trans_perms
supercell, trans_perms = structure_bcc()
def test_compressed_projector_sum_rules_O3():
"""Test compressed_projector_sum_rules_O3."""
atomic_decompr_idx = get_atomic_lat_trans_decompr_indices_O3(trans_perms)
n_a_compress_mat = scipy.sparse.identity(108)
proj = compressed_projector_sum_rules_O3(
trans_perms,
n_a_compress_mat,
atomic_decompr_idx,
fc_cutoff=None,
)
eigvals, _ = np.linalg.eigh(proj.toarray())
assert proj.shape == (108, 108)
assert np.count_nonzero(np.isclose(eigvals, 1.0)) == 54
proj = compressed_projector_sum_rules_O3(
trans_perms,
n_a_compress_mat,
atomic_decompr_idx,
fc_cutoff=FCCutoff(supercell, cutoff=1),
)
"""If the cutoff implementation is changed, the trace value may also change."""
assert proj.trace() == pytest.approx(94.5)
assert len(proj.data) == 108
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