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Loosen tolerance of N_U gamma

This commit is contained in:
Atsushi Togo 2023-12-25 16:25:18 +09:00
parent 748b016b29
commit ebb9a241dd
3 changed files with 5 additions and 14 deletions
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7
test/conductivity/test_kappa_RTA.py
View File

@ -263,11 +263,8 @@ def test_kappa_RTA_si_N_U(si_pbesol):
] ]
# print(np.sum(gN), np.sum(gU)) # print(np.sum(gN), np.sum(gU))
np.testing.assert_allclose( np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
np.ravel(gN_ref) + np.ravel(gU_ref), gN.ravel() + gU.ravel(), atol=1e-2 np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
)
np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
def test_kappa_RTA_nacl(nacl_pbe: Phono3py): def test_kappa_RTA_nacl(nacl_pbe: Phono3py):

10
test/conductivity/test_kappa_RTA_Wigner.py
View File

@ -187,14 +187,8 @@ def test_kappa_RTA_si_N_U(si_pbesol: Phono3py):
[0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000], [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
] ]
# print(np.sum(gN), np.sum(gU)) np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
np.testing.assert_allclose( np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
np.sum([np.ravel(gN_ref), np.ravel(gU_ref)], axis=0),
gN.ravel() + gU.ravel(),
atol=1e-2,
)
np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
def test_kappa_RTA_nacl(nacl_pbe: Phono3py): def test_kappa_RTA_nacl(nacl_pbe: Phono3py):

2
test/other/test_kaccum.py
View File

@ -234,7 +234,7 @@ def test_kappados_nacl(nacl_pbe: Phono3py):
for f, (jval, ival) in zip(freq_points, kdos): for f, (jval, ival) in zip(freq_points, kdos):
print("[%.7f, %.7f, %.7f]," % (f, jval, ival)) print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
np.testing.assert_allclose( np.testing.assert_allclose(
gammados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=1e-4 gammados_nacl, np.vstack((freq_points, kdos.T)).T, rtol=0, atol=1e-4
) )
mfp_points_in = np.array(mfpdos_nacl).reshape(-1, 3)[:, 0] mfp_points_in = np.array(mfpdos_nacl).reshape(-1, 3)[:, 0]