1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
|
"""Tests of functions in permutation_tools_O3."""
import numpy as np
import pytest
from symfc.spg_reps import SpgRepsBase
from symfc.utils.cutoff_tools import FCCutoff
from symfc.utils.permutation_tools_O3 import (
_N3N3N3_to_NNNand333,
compr_permutation_lat_trans_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_N3N3N3_to_NNNand333():
"""Test N3N33_to_NNNand333."""
N = 3
combs = np.array([[0, 1, 2], [2, 4, 6], [3, 5, 8]])
vecNNN, vec333 = _N3N3N3_to_NNNand333(combs, N)
np.testing.assert_allclose(vecNNN, [0, 5, 14])
np.testing.assert_allclose(vec333, [5, 21, 8])
def test_projector_permutation_lat_trans_O3():
"""Test projector_permutation_lat_trans_O3."""
atomic_decompr_idx = get_atomic_lat_trans_decompr_indices_O3(trans_perms)
c_pt = compr_permutation_lat_trans_O3(
trans_perms,
atomic_decompr_idx=atomic_decompr_idx,
fc_cutoff=None,
)
proj = c_pt @ c_pt.T
assert proj.trace() == pytest.approx(28.0)
assert proj.shape == (108, 108)
assert len(proj.data) == 498
assert np.count_nonzero(np.isclose(proj.data, 1)) == 3
assert np.count_nonzero(np.isclose(proj.data, 1.0 / 3.0)) == 135
assert np.count_nonzero(np.isclose(proj.data, 1.0 / 6.0)) == 360
c_pt = compr_permutation_lat_trans_O3(
trans_perms,
atomic_decompr_idx=atomic_decompr_idx,
fc_cutoff=FCCutoff(supercell, cutoff=1),
)
proj = c_pt @ c_pt.T
assert proj.trace() == pytest.approx(10.0)
assert len(proj.data) == 93
assert np.count_nonzero(np.isclose(proj.data, 1)) == 3
assert np.count_nonzero(np.isclose(proj.data, 1.0 / 3.0)) == 54
assert np.count_nonzero(np.isclose(proj.data, 1.0 / 6.0)) == 36
|
