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"""Tests of functions in permutation_tools_O2."""
import numpy as np
import pytest
from symfc.spg_reps import SpgRepsBase
from symfc.utils.cutoff_tools import FCCutoff
from symfc.utils.permutation_tools_O2 import (
_N3N3_to_NNand33,
compr_permutation_lat_trans_O2,
)
from symfc.utils.utils import SymfcAtoms
from symfc.utils.utils_O2 import _get_atomic_lat_trans_decompr_indices
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_N3N3_to_NNand33():
"""Test N3N3_to_NNand33."""
N = 3
combs = np.array([[0, 1], [2, 4], [5, 8]])
vecNN, vec33 = _N3N3_to_NNand33(combs, N)
np.testing.assert_allclose(vecNN, [0, 1, 5])
np.testing.assert_allclose(vec33, [1, 7, 8])
def test_projector_permutation_lat_trans_O2():
"""Test projector_permutation_lat_trans_O2."""
atomic_decompr_idx = _get_atomic_lat_trans_decompr_indices(trans_perms)
c_pt = compr_permutation_lat_trans_O2(
trans_perms,
atomic_decompr_idx=atomic_decompr_idx,
fc_cutoff=None,
)
proj = c_pt @ c_pt.T
assert proj.trace() == pytest.approx(12.0)
assert proj.shape == (18, 18)
proj_ref = np.zeros(proj.shape)
proj_ref[([0, 4, 8, 9, 13, 17], [0, 4, 8, 9, 13, 17])] = 1.0
for iset in [[1, 3], [2, 6], [5, 7], [10, 12], [11, 15], [14, 16]]:
row, col = np.meshgrid(*[iset, iset])
row = row.reshape(-1)
col = col.reshape(-1)
proj_ref[(row, col)] = 0.5
np.testing.assert_allclose(proj.toarray(), proj_ref)
c_pt = compr_permutation_lat_trans_O2(
trans_perms,
atomic_decompr_idx=atomic_decompr_idx,
fc_cutoff=FCCutoff(supercell, cutoff=1),
)
proj = c_pt @ c_pt.T
proj_ref_cutoff = np.zeros_like(proj_ref)
proj_ref_cutoff[0:9, 0:9] = proj_ref[0:9, 0:9]
assert proj.trace() == pytest.approx(6.0)
assert proj.shape == (18, 18)
np.testing.assert_allclose(proj.toarray(), proj_ref_cutoff)
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