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phono3py/test/cui/test_kaccum.py

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"""Test for kaccum.py."""
import numpy as np
from phono3py.cui.kaccum import KappaDOS, _get_mfp
from phono3py.phonon.grid import get_ir_grid_points
kappados_si = [
-0.0000002,
0.0000000,
0.0000000,
1.6966400,
2.1977566,
5.1814323,
3.3932803,
25.8022392,
15.5096766,
5.0899206,
56.6994259,
19.4995156,
6.7865608,
68.7759426,
3.2465477,
8.4832011,
72.8398965,
1.6583881,
10.1798413,
74.8143686,
0.7945952,
11.8764816,
77.2489625,
5.4385183,
13.5731219,
80.9162245,
0.5998735,
15.2697621,
81.4303646,
0.0000000,
]
mfpdos_si = [
0.0000000,
0.0000000,
0.0000000,
806.8089241,
33.7703552,
0.0225548,
1613.6178483,
45.0137786,
0.0103479,
2420.4267724,
53.3456168,
0.0106724,
3227.2356966,
62.4915811,
0.0107850,
4034.0446207,
69.8839011,
0.0075919,
4840.8535449,
74.8662085,
0.0049228,
5647.6624690,
78.2273252,
0.0035758,
6454.4713932,
80.5493065,
0.0020836,
7261.2803173,
81.4303646,
0.0000000,
]
gammados_si = [
-0.0000002,
0.0000000,
0.0000000,
1.6966400,
0.0000063,
0.0000149,
3.3932803,
0.0004133,
0.0012312,
5.0899206,
0.0071709,
0.0057356,
6.7865608,
0.0099381,
0.0006492,
8.4832011,
0.0133390,
0.0049604,
10.1798413,
0.0394030,
0.0198106,
11.8764816,
0.0495160,
0.0044113,
13.5731219,
0.0560223,
0.0050103,
15.2697621,
0.1300596,
0.0000000,
]
kappados_nacl = [
-0.0000002,
0.0000000,
0.0000000,
0.8051732,
0.0366488,
0.1820668,
1.6103466,
0.7748514,
1.5172957,
2.4155199,
2.0165794,
2.0077744,
3.2206933,
4.6670801,
2.8357892,
4.0258667,
6.6123781,
32.8560281,
4.8310401,
7.7105916,
0.6136893,
5.6362134,
7.9112790,
0.2391300,
6.4413868,
8.0272187,
0.0604842,
7.2465602,
8.0430831,
0.0000000,
]
mfpdos_nacl = [
0.0000000,
0.0000000,
0.0000000,
117.4892903,
3.1983595,
0.0266514,
234.9785806,
5.7974129,
0.0153383,
352.4678709,
7.2012603,
0.0075057,
469.9571612,
7.5964440,
0.0017477,
587.4464515,
7.7823291,
0.0013915,
704.9357418,
7.9195460,
0.0009363,
822.4250321,
8.0024702,
0.0004844,
939.9143223,
8.0375053,
0.0001382,
1057.4036126,
8.0430831,
0.0000000,
]
gammados_nacl = [
-0.0000002,
0.0000000,
0.0000000,
0.8051732,
0.0000822,
0.0004081,
1.6103466,
0.0018975,
0.0053389,
2.4155199,
0.0114668,
0.0182495,
3.2206933,
0.0353621,
0.0329440,
4.0258667,
0.0604996,
0.1138884,
4.8310401,
0.1038315,
0.0716216,
5.6362134,
0.1481243,
0.0468421,
6.4413868,
0.1982823,
0.0662494,
7.2465602,
0.2429551,
0.0000000,
]
def test_kappados_si(si_pbesol):
"""Test KappaDOS class with Si.
* 3x3 tensor vs frequency
* scalar vs frequency
* kappa vs mean free path
"""
ph3 = si_pbesol
ph3.mesh_numbers = [7, 7, 7]
ph3.init_phph_interaction()
ph3.run_thermal_conductivity(
temperatures=[
300,
]
)
tc = ph3.thermal_conductivity
freq_points_in = np.array(kappados_si).reshape(-1, 3)[:, 0]
freq_points, kdos = _calculate_kappados(
ph3, tc.mode_kappa[0], freq_points=freq_points_in
)
for f, (jval, ival) in zip(freq_points, kdos):
print("%.7f, %.7f, %.7f," % (f, jval, ival))
np.testing.assert_allclose(
kappados_si, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
)
freq_points, kdos = _calculate_kappados(
ph3, tc.gamma[0, :, :, :, None], freq_points=freq_points_in
)
np.testing.assert_allclose(
gammados_si, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
)
mfp_points_in = np.array(mfpdos_si).reshape(-1, 3)[:, 0]
mfp_points, mfpdos = _calculate_mfpdos(ph3, mfp_points_in)
# for f, (jval, ival) in zip(freq_points, mfpdos):
# print("%.7f, %.7f, %.7f," % (f, jval, ival))
np.testing.assert_allclose(
mfpdos_si, np.vstack((mfp_points, mfpdos.T)).T.ravel(), rtol=0, atol=0.5
)
def test_kappados_nacl(nacl_pbe):
"""Test KappaDOS class with NaCl.
* 3x3 tensor vs frequency
* scalar vs frequency
* kappa vs mean free path
"""
ph3 = nacl_pbe
ph3.mesh_numbers = [7, 7, 7]
ph3.init_phph_interaction()
ph3.run_thermal_conductivity(
temperatures=[
300,
]
)
tc = ph3.thermal_conductivity
freq_points_in = np.array(kappados_nacl).reshape(-1, 3)[:, 0]
freq_points, kdos = _calculate_kappados(
ph3, tc.mode_kappa[0], freq_points=freq_points_in
)
# for f, (jval, ival) in zip(freq_points, kdos):
# print("%.7f, %.7f, %.7f," % (f, jval, ival))
np.testing.assert_allclose(
kappados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
)
freq_points, kdos = _calculate_kappados(
ph3, tc.gamma[0, :, :, :, None], freq_points=freq_points_in
)
np.testing.assert_allclose(
gammados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
)
mfp_points_in = np.array(mfpdos_nacl).reshape(-1, 3)[:, 0]
mfp_points, mfpdos = _calculate_mfpdos(ph3, mfp_points_in)
# for f, (jval, ival) in zip(freq_points, mfpdos):
# print("%.7f, %.7f, %.7f," % (f, jval, ival))
np.testing.assert_allclose(
mfpdos_nacl, np.vstack((mfp_points, mfpdos.T)).T.ravel(), rtol=0, atol=0.5
)
def _calculate_kappados(ph3, mode_prop, freq_points=None):
tc = ph3.thermal_conductivity
bz_grid = ph3.grid
frequencies, _, _ = ph3.get_phonon_data()
kappados = KappaDOS(
mode_prop, frequencies, bz_grid, tc.grid_points, frequency_points=freq_points
)
freq_points, kdos = kappados.get_kdos()
ir_grid_points, _, ir_grid_map = get_ir_grid_points(bz_grid)
kappados = KappaDOS(
mode_prop,
tc.frequencies,
bz_grid,
tc.grid_points,
ir_grid_map=ir_grid_map,
frequency_points=freq_points,
)
ir_freq_points, ir_kdos = kappados.get_kdos()
np.testing.assert_equal(bz_grid.bzg2grg[tc.grid_points], ir_grid_points)
np.testing.assert_allclose(ir_freq_points, freq_points, rtol=0, atol=1e-5)
np.testing.assert_allclose(ir_kdos, kdos, rtol=0, atol=1e-5)
return freq_points, kdos[0, :, :, 0]
def _calculate_mfpdos(ph3, mfp_points=None):
tc = ph3.thermal_conductivity
bz_grid = ph3.grid
mean_freepath = _get_mfp(tc.gamma[0], tc.group_velocities)
_, _, ir_grid_map = get_ir_grid_points(bz_grid)
mfpdos = KappaDOS(
tc.mode_kappa[0],
mean_freepath[0],
bz_grid,
tc.grid_points,
ir_grid_map=ir_grid_map,
frequency_points=mfp_points,
num_sampling_points=10,
)
freq_points, kdos = mfpdos.get_kdos()
return freq_points, kdos[0, :, :, 0]
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