scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Update test

This commit is contained in:
Atsushi Togo 2025-07-08 18:32:23 +09:00
parent cfcd64fb9f
commit 7effdf6c26
1 changed files with 9 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
test/api/test_api_phono3py.py
View File

@ -227,20 +227,24 @@ def test_symmetrize_fc_traditional(si_pbesol: Phono3py, is_compact_fc: bool):
v1, v2, v3, _, _, _ = get_drift_fc3(ph3.fc3, primitive=ph3.primitive)
np.testing.assert_allclose(
[v1, v2, v3], [-1.755065e-01, -1.749287e-01, 3.333333e-05], atol=1e-6
np.abs([v1, v2, v3]), [1.755065e-01, 1.749287e-01, 3.333333e-05], atol=1e-6
)
ph3.symmetrize_fc3(level=3)
v1_sym, v2_sym, v3_sym, _, _, _ = get_drift_fc3(ph3.fc3, primitive=ph3.primitive)
if is_compact_fc:
np.testing.assert_allclose([v1_sym, v2_sym, v3_sym], 1.217081e-05, atol=1e-6)
np.testing.assert_allclose(
np.abs([v1_sym, v2_sym, v3_sym]), 1.217081e-05, atol=1e-6
)
else:
np.testing.assert_allclose([v1_sym, v2_sym, v3_sym], 1.421085e-14, atol=1e-6)
np.testing.assert_allclose(
np.abs([v1_sym, v2_sym, v3_sym]), 1.421085e-14, atol=1e-6
)
v1_sym, v2_sym, _, _ = get_drift_force_constants(ph3.fc2, primitive=ph3.primitive)
if is_compact_fc:
np.testing.assert_allclose([v1_sym, v2_sym], -1.0e-06, atol=1e-6)
np.testing.assert_allclose(np.abs([v1_sym, v2_sym]), 1.0e-06, atol=1e-6)
else:
np.testing.assert_allclose([v1_sym, v2_sym], -1.0e-06, atol=1e-6)
np.testing.assert_allclose(np.abs([v1_sym, v2_sym]), 1.0e-06, atol=1e-6)
@pytest.mark.parametrize("is_compact_fc", [True, False])