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Fix test_get_all_shortest

This commit is contained in:
Atsushi Togo 2023-12-24 19:30:05 +09:00
parent c763d117c8
commit fb6642ab94
1 changed files with 4 additions and 5 deletions
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9
test/phonon3/test_interaction.py
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@ -314,16 +314,15 @@ def test_get_all_shortest(aln_lda: Phono3py):
svecs, multi, _, _, _ = itr.get_primitive_and_supercell_correspondence()
n_satom, n_patom, _ = multi.shape
for i, j, k in np.ndindex((n_patom, n_satom, n_satom)):
d_jk_shortest = np.linalg.norm(s_svecs[s_multi[j, k, 1]] @ s_lattice)
is_found = 0
for m_j, m_k in np.ndindex((multi[j, i, 0], multi[k, i, 0])):
vec_ij = svecs[multi[j, i, 1] + m_j]
vec_ik = svecs[multi[k, i, 1] + m_k]
if multi[j, i, 0] == 1 and multi[k, i, 0] == 1 and s_multi[j, k, 0] == 1:
d_jk_shortest = np.linalg.norm(s_svecs[s_multi[j, k, 1]] @ s_lattice)
vec_ij = svecs[multi[j, i, 1]]
vec_ik = svecs[multi[k, i, 1]]
vec_jk = vec_ik - vec_ij
d_jk = np.linalg.norm(vec_jk @ p_lattice)
if abs(d_jk - d_jk_shortest) < ph3.symmetry.tolerance:
is_found = 1
break
assert shortests[i, j, k] == is_found