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
|
"""Tests of functions in utils_O1."""
import numpy as np
from symfc.spg_reps import SpgRepsBase
from symfc.utils.utils import SymfcAtoms
from symfc.utils.utils_O1 import (
_get_atomic_lat_trans_decompr_indices,
get_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_lat_trans_indices():
"""Test lat_trans_indices."""
decompr_idx = get_lat_trans_decompr_indices(trans_perms)
np.testing.assert_array_equal(decompr_idx, [0, 1, 2, 0, 1, 2])
atomic_decompr_idx = _get_atomic_lat_trans_decompr_indices(trans_perms)
np.testing.assert_array_equal(atomic_decompr_idx, [0, 0])
|
