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phono3py/test/phonon3/test_kappa_RTA.py

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"""Test for Conductivity_RTA.py."""
import numpy as np
si_pbesol_kappa_RTA = [107.991, 107.991, 107.991, 0, 0, 0]
si_pbesol_kappa_RTA_with_sigmas = [109.6985, 109.6985, 109.6985, 0, 0, 0]
si_pbesol_kappa_RTA_iso = [96.92419, 96.92419, 96.92419, 0, 0, 0]
si_pbesol_kappa_RTA_with_sigmas_iso = [96.03248, 96.03248, 96.03248, 0, 0, 0]
si_pbesol_kappa_RTA_si_nosym = [
38.242347,
38.700219,
39.198018,
0.3216,
0.207731,
0.283,
]
si_pbesol_kappa_RTA_si_nomeshsym = [38.90918, 38.90918, 38.90918, 0, 0, 0]
nacl_pbe_kappa_RTA = [7.72798252, 7.72798252, 7.72798252, 0, 0, 0]
nacl_pbe_kappa_RTA_with_sigma = [7.71913708, 7.71913708, 7.71913708, 0, 0, 0]
aln_lda_kappa_RTA = [203.304059, 203.304059, 213.003125, 0, 0, 0]
aln_lda_kappa_RTA_with_sigmas = [213.820000, 213.820000, 224.800121, 0, 0, 0]
def test_kappa_RTA_si(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_full_pp(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_iso(si_pbesol):
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA_iso, kappa, atol=0.5)
def test_kappa_RTA_si_with_sigma(si_pbesol):
si_pbesol.sigmas = [
0.1,
]
kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas, kappa, atol=0.5)
si_pbesol.sigmas = None
def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol):
si_pbesol.sigmas = [
0.1,
]
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
print(kappa)
np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas, kappa, atol=0.5)
si_pbesol.sigmas = None
def test_kappa_RTA_si_with_sigma_iso(si_pbesol):
si_pbesol.sigmas = [
0.1,
]
kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas_iso, kappa, atol=0.5)
si_pbesol.sigmas = None
def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc):
kappa = _get_kappa(si_pbesol_compact_fc, [9, 9, 9]).ravel()
np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_si_nosym(si_pbesol, si_pbesol_nosym):
si_pbesol_nosym.fc2 = si_pbesol.fc2
si_pbesol_nosym.fc3 = si_pbesol.fc3
kappa = _get_kappa(si_pbesol_nosym, [4, 4, 4]).reshape(-1, 3).sum(axis=1)
kappa_ref = np.reshape(si_pbesol_kappa_RTA_si_nosym, (-1, 3)).sum(axis=1)
np.testing.assert_allclose(kappa_ref / 3, kappa / 3, atol=0.5)
def test_kappa_RTA_si_nomeshsym(si_pbesol, si_pbesol_nomeshsym):
si_pbesol_nomeshsym.fc2 = si_pbesol.fc2
si_pbesol_nomeshsym.fc3 = si_pbesol.fc3
kappa = _get_kappa(si_pbesol_nomeshsym, [4, 4, 4]).ravel()
kappa_ref = si_pbesol_kappa_RTA_si_nomeshsym
np.testing.assert_allclose(kappa_ref, kappa, atol=0.5)
def test_kappa_RTA_si_N_U(si_pbesol):
ph3 = si_pbesol
mesh = [4, 4, 4]
is_N_U = True
ph3.mesh_numbers = mesh
ph3.init_phph_interaction()
ph3.run_thermal_conductivity(
temperatures=[
300,
],
is_N_U=is_N_U,
)
gN, gU = ph3.thermal_conductivity.get_gamma_N_U()
gN_ref = [
0.00000000,
0.00000000,
0.00000000,
0.07402084,
0.07402084,
0.07402084,
0.00078535,
0.00078535,
0.00917995,
0.02178049,
0.04470075,
0.04470075,
0.00173337,
0.00173337,
0.01240191,
0.00198981,
0.03165195,
0.03165195,
0.00224713,
0.00224713,
0.00860026,
0.03083611,
0.03083611,
0.02142118,
0.00277534,
0.00330170,
0.02727451,
0.00356415,
0.01847744,
0.01320643,
0.00155072,
0.00365611,
0.01641919,
0.00650083,
0.02576069,
0.01161589,
0.00411969,
0.00411969,
0.00168211,
0.00168211,
0.01560092,
0.01560092,
0.00620091,
0.00620091,
0.03764912,
0.03764912,
0.02668523,
0.02668523,
]
gU_ref = [
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00015178,
0.00015178,
0.00076936,
0.00727539,
0.00113112,
0.00113112,
0.00022696,
0.00022696,
0.00072558,
0.00000108,
0.00021968,
0.00021968,
0.00079397,
0.00079397,
0.00111068,
0.00424761,
0.00424761,
0.00697760,
0.00221593,
0.00259510,
0.01996296,
0.00498962,
0.01258375,
0.00513825,
0.00148802,
0.00161955,
0.01589219,
0.00646134,
0.00577275,
0.00849711,
0.00313208,
0.00313208,
0.00036610,
0.00036610,
0.01135335,
0.01135335,
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, gU_ref], axis=0), gN.ravel() + gU.ravel(), atol=1e-2
)
np.testing.assert_allclose(gN_ref, gN.ravel(), atol=1e-2)
np.testing.assert_allclose(gU_ref, gU.ravel(), atol=1e-2)
def test_kappa_RTA_nacl(nacl_pbe):
kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
np.testing.assert_allclose(nacl_pbe_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_nacl_with_sigma(nacl_pbe):
nacl_pbe.sigmas = [
0.1,
]
nacl_pbe.sigma_cutoff = 3
kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
np.testing.assert_allclose(nacl_pbe_kappa_RTA_with_sigma, kappa, atol=0.5)
nacl_pbe.sigmas = None
nacl_pbe.sigma_cutoff = None
def test_kappa_RTA_aln(aln_lda):
kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
np.testing.assert_allclose(aln_lda_kappa_RTA, kappa, atol=0.5)
def test_kappa_RTA_aln_with_sigma(aln_lda):
aln_lda.sigmas = [
0.1,
]
aln_lda.sigma_cutoff = 3
kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
np.testing.assert_allclose(aln_lda_kappa_RTA_with_sigmas, kappa, atol=0.5)
aln_lda.sigmas = None
aln_lda.sigma_cutoff = None
def _get_kappa(ph3, mesh, is_isotope=False, is_full_pp=False):
ph3.mesh_numbers = mesh
ph3.init_phph_interaction()
ph3.run_thermal_conductivity(
temperatures=[
300,
],
is_isotope=is_isotope,
is_full_pp=is_full_pp,
)
return ph3.thermal_conductivity.kappa
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