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phono3py/test/phonon3/test_spectral_function.py

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"""Test spectral_function.py."""
import numpy as np
import pytest
from phono3py import Phono3py
from phono3py.phonon3.spectral_function import SpectralFunction
@pytest.mark.parametrize("check_bands", [False, True])
def test_SpectralFunction(si_pbesol: Phono3py, check_bands: bool):
"""Spectral function of Si."""
if si_pbesol._make_r0_average:
ref_shifts = [
[
[
-0.00491549,
-0.00513379,
-0.00549296,
-0.00377646,
-0.00342792,
-0.00178271,
0.00063823,
0.00208652,
0.00376214,
0.00262103,
],
[
-0.00491549,
-0.00513379,
-0.00549296,
-0.00377646,
-0.00342792,
-0.00178271,
0.00063823,
0.00208652,
0.00376214,
0.00262103,
],
[
-0.01200352,
-0.01272740,
-0.01213832,
-0.00902171,
-0.01079296,
-0.01033632,
-0.00661888,
0.00196845,
0.01212704,
0.01037479,
],
[
-0.12224881,
-0.12186476,
-0.10950402,
-0.09619987,
-0.10705652,
-0.13503653,
-0.20145401,
-0.07468261,
0.15954608,
0.16311580,
],
[
-0.12117175,
-0.11966157,
-0.10786945,
-0.09635481,
-0.10686396,
-0.12762500,
-0.20163789,
-0.08374266,
0.15834565,
0.16375939,
],
[
-0.12117175,
-0.11966157,
-0.10786945,
-0.09635481,
-0.10686396,
-0.12762500,
-0.20163789,
-0.08374266,
0.15834565,
0.16375939,
],
],
[
[
-0.01895098,
-0.01944799,
-0.02343492,
-0.01391542,
-0.00562335,
-0.00675556,
-0.00299433,
0.00568717,
0.01407410,
0.01103152,
],
[
-0.01883020,
-0.01904414,
-0.02189420,
-0.01497364,
-0.00887001,
-0.00907876,
-0.00600166,
0.00297018,
0.01485332,
0.01364674,
],
[
-0.04158644,
-0.04204489,
-0.04660642,
-0.03449069,
-0.02581911,
-0.03329617,
-0.02458896,
-0.00519089,
0.03119712,
0.04283032,
],
[
-0.09542060,
-0.09131037,
-0.08642350,
-0.07536168,
-0.07744657,
-0.10100751,
-0.11855897,
-0.05851935,
0.08976609,
0.12789279,
],
[
-0.11827973,
-0.11431900,
-0.10875016,
-0.10196855,
-0.10719767,
-0.13236285,
-0.19702133,
-0.09252739,
0.14584477,
0.17195801,
],
[
-0.11277741,
-0.10757643,
-0.10150954,
-0.09524697,
-0.10202478,
-0.12884057,
-0.18556233,
-0.08932224,
0.13482432,
0.16483631,
],
],
]
ref_spec_funcs = [
[
[
0.00000000,
0.00001578,
0.00000272,
0.00000161,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00001578,
0.00000272,
0.00000161,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00223977,
0.00005791,
0.00001160,
0.00000066,
0.00000259,
0.00000098,
0.00000112,
0.00000029,
0.00000000,
],
[
0.00000000,
0.00012503,
0.00049470,
0.00089500,
0.00632551,
0.00256627,
0.00044659,
0.00118653,
0.00029733,
0.00000000,
],
[
0.00000000,
0.00013193,
0.00044796,
0.00083448,
0.00540572,
0.00352615,
0.00026154,
0.00125032,
0.00031326,
0.00000000,
],
[
0.00000000,
0.00013193,
0.00044796,
0.00083448,
0.00540572,
0.00352615,
0.00026154,
0.00125032,
0.00031326,
0.00000000,
],
],
[
[
-0.00000000,
0.00320096,
0.00007269,
0.00008693,
0.00000484,
0.00000526,
0.00000203,
0.00000189,
0.00000039,
0.00000000,
],
[
0.00000000,
0.00055197,
0.00022117,
0.00012818,
0.00000952,
0.00000843,
0.00000335,
0.00000334,
0.00000105,
0.00000000,
],
[
0.00000000,
0.00014311,
0.00162453,
0.00335197,
0.00009023,
0.00005696,
0.00004058,
0.00002353,
0.00001610,
0.00000000,
],
[
0.00000000,
0.00018525,
0.00041136,
0.00272557,
0.01393003,
0.00057594,
0.00031515,
0.00034235,
0.00017612,
0.00000000,
],
[
0.00000000,
0.00016156,
0.00034722,
0.00132145,
0.04066875,
0.00134953,
0.00030062,
0.00087157,
0.00029123,
0.00000000,
],
[
-0.00000000,
0.00016722,
0.00030198,
0.00114459,
0.01745510,
0.00141671,
0.00035262,
0.00084328,
0.00029789,
0.00000000,
],
],
]
else:
ref_shifts = [
[
[
-0.00496121,
-0.00517009,
-0.00553453,
-0.00380260,
-0.00343693,
-0.00177772,
0.00067068,
0.00210892,
0.00377279,
0.00262923,
],
[
-0.00496121,
-0.00517009,
-0.00553453,
-0.00380260,
-0.00343693,
-0.00177772,
0.00067068,
0.00210892,
0.00377279,
0.00262923,
],
[
-0.01202453,
-0.01275071,
-0.01219115,
-0.00903023,
-0.01073474,
-0.01031603,
-0.00662244,
0.00195097,
0.01211624,
0.01038809,
],
[
-0.12223984,
-0.12186467,
-0.10941590,
-0.09614195,
-0.10716126,
-0.13519843,
-0.20168604,
-0.07470229,
0.15969340,
0.16315933,
],
[
-0.12114484,
-0.11964957,
-0.10778748,
-0.09630527,
-0.10697739,
-0.12776042,
-0.20180332,
-0.08373516,
0.15847215,
0.16377770,
],
[
-0.12114484,
-0.11964957,
-0.10778748,
-0.09630527,
-0.10697739,
-0.12776042,
-0.20180332,
-0.08373516,
0.15847215,
0.16377770,
],
],
[
[
-0.01893616,
-0.01942744,
-0.02339230,
-0.01392117,
-0.00568286,
-0.00676300,
-0.00298881,
0.00566943,
0.01407270,
0.01103835,
],
[
-0.01882494,
-0.01903756,
-0.02188396,
-0.01496531,
-0.00891242,
-0.00912826,
-0.00600410,
0.00298462,
0.01486886,
0.01365297,
],
[
-0.04155678,
-0.04201981,
-0.04661298,
-0.03446840,
-0.02577765,
-0.03332493,
-0.02460421,
-0.00520459,
0.03117184,
0.04283480,
],
[
-0.09551912,
-0.09141204,
-0.08650838,
-0.07531933,
-0.07736040,
-0.10097208,
-0.11850788,
-0.05857319,
0.08971321,
0.12793090,
],
[
-0.11821481,
-0.11425389,
-0.10865996,
-0.10189830,
-0.10716084,
-0.13231357,
-0.19690540,
-0.09252776,
0.14571718,
0.17189918,
],
[
-0.11276994,
-0.10757084,
-0.10142181,
-0.09519851,
-0.10205844,
-0.12882962,
-0.18549798,
-0.08931099,
0.13476362,
0.16481222,
],
],
]
ref_spec_funcs = [
[
[
0.00000000,
0.00001654,
0.00000271,
0.00000163,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00001654,
0.00000271,
0.00000163,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00223584,
0.00005772,
0.00001181,
0.00000067,
0.00000258,
0.00000098,
0.00000112,
0.00000029,
0.00000000,
],
[
0.00000000,
0.00012499,
0.00049591,
0.00088903,
0.00629350,
0.00256216,
0.00044658,
0.00118784,
0.00029727,
0.00000000,
],
[
0.00000000,
0.00013178,
0.00044892,
0.00082915,
0.00537908,
0.00352736,
0.00026142,
0.00125148,
0.00031313,
0.00000000,
],
[
0.00000000,
0.00013178,
0.00044892,
0.00082915,
0.00537908,
0.00352736,
0.00026142,
0.00125148,
0.00031313,
0.00000000,
],
],
[
[
-0.00000000,
0.00320916,
0.00007278,
0.00008659,
0.00000484,
0.00000528,
0.00000202,
0.00000189,
0.00000039,
0.00000000,
],
[
0.00000000,
0.00055185,
0.00022088,
0.00012806,
0.00000942,
0.00000847,
0.00000336,
0.00000334,
0.00000105,
0.00000000,
],
[
0.00000000,
0.00014260,
0.00161534,
0.00335775,
0.00008970,
0.00005681,
0.00004062,
0.00002350,
0.00001611,
0.00000000,
],
[
0.00000000,
0.00018553,
0.00041303,
0.00273911,
0.01389025,
0.00057626,
0.00031509,
0.00034209,
0.00017625,
0.00000000,
],
[
0.00000000,
0.00016153,
0.00034741,
0.00131818,
0.04062696,
0.00134833,
0.00030074,
0.00087080,
0.00029123,
0.00000000,
],
[
-0.00000000,
0.00016730,
0.00030334,
0.00113844,
0.01748363,
0.00141678,
0.00035292,
0.00084285,
0.00029790,
0.00000000,
],
],
]
si_pbesol.mesh_numbers = [9, 9, 9]
if check_bands:
si_pbesol.band_indices = [[4, 5]]
si_pbesol.init_phph_interaction()
sf = SpectralFunction(
si_pbesol.phph_interaction,
si_pbesol.grid.grg2bzg[[1, 103]],
temperatures=[
300,
],
num_frequency_points=10,
log_level=1,
)
sf.run()
if check_bands:
np.testing.assert_allclose(
np.array(ref_shifts)[:, [4, 5], :],
sf.shifts[0, 0],
atol=1e-2,
)
np.testing.assert_allclose(
np.array(ref_spec_funcs)[:, [4, 5], :],
sf.spectral_functions[0, 0],
atol=1e-2,
rtol=1e-2,
)
else:
# for line in sf.shifts[0, 0, 0]:
# print("[", ",".join([f"{val:.8f}" for val in line]), "],")
# print("")
# for line in sf.shifts[0, 0, 1]:
# print("[", ",".join([f"{val:.8f}" for val in line]), "],")
for line in sf.spectral_functions[0, 0, 0]:
print("[", ",".join([f"{val:.8f}" for val in line]), "],")
print("")
for line in sf.spectral_functions[0, 0, 1]:
print("[", ",".join([f"{val:.8f}" for val in line]), "],")
np.testing.assert_allclose(ref_shifts, sf.shifts[0, 0], atol=1e-2)
np.testing.assert_allclose(
ref_spec_funcs, sf.spectral_functions[0, 0], atol=1e-2, rtol=1e-2
)
if check_bands:
si_pbesol.band_indices = None
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