mirror of https://github.com/phonopy/phono3py.git
68 lines
3.6 KiB
Python
68 lines
3.6 KiB
Python
import numpy as np
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from phono3py.phonon3.spectral_function import SpectralFunction
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shifts = [
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-0.0049592, -0.0049592, -0.0120983, -0.1226471, -0.1214069, -0.1214069,
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-0.0051678, -0.0051678, -0.0128471, -0.1224616, -0.1200362, -0.1200362,
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-0.0055308, -0.0055308, -0.0122157, -0.1093754, -0.1077399, -0.1077399,
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-0.0037992, -0.0037992, -0.0089979, -0.0955525, -0.0958995, -0.0958995,
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-0.0034397, -0.0034397, -0.0107575, -0.1068741, -0.1067815, -0.1067815,
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-0.0017800, -0.0017800, -0.0102865, -0.1348585, -0.1275650, -0.1275650,
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0.0006728, 0.0006728, -0.0065349, -0.2011702, -0.2015991, -0.2015991,
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0.0021133, 0.0021133, 0.0020353, -0.0740009, -0.0833644, -0.0833644,
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0.0037739, 0.0037739, 0.0121357, 0.1597195, 0.1585307, 0.1585307,
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0.0026257, 0.0026257, 0.0103523, 0.1626420, 0.1634832, 0.1634832,
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-0.0189694, -0.0188985, -0.0415773, -0.0955391, -0.1180182, -0.1126508,
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-0.0194533, -0.0191057, -0.0420358, -0.0913521, -0.1140995, -0.1075009,
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-0.0233933, -0.0219600, -0.0466734, -0.0865867, -0.1086070, -0.1014454,
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-0.0140271, -0.0150165, -0.0344515, -0.0755416, -0.1018518, -0.0951606,
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-0.0058780, -0.0089457, -0.0256867, -0.0775726, -0.1070427, -0.1018654,
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-0.0069737, -0.0092857, -0.0333909, -0.1014042, -0.1320678, -0.1288315,
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-0.0030075, -0.0060858, -0.0245855, -0.1186313, -0.1963719, -0.1857004,
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0.0058243, 0.0030539, -0.0049966, -0.0583228, -0.0921850, -0.0893692,
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0.0141517, 0.0149365, 0.0312156, 0.0898626, 0.1454759, 0.1347802,
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0.0110954, 0.0137260, 0.0427527, 0.1280421, 0.1715647, 0.1648037]
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spec_funcs = [
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0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000,
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0.0000520, 0.0000520, 0.0070211, 0.0003925, 0.0004139, 0.0004139,
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0.0000085, 0.0000085, 0.0001872, 0.0016104, 0.0014443, 0.0014443,
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0.0000051, 0.0000051, 0.0000370, 0.0027822, 0.0025951, 0.0025951,
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0.0000004, 0.0000004, 0.0000021, 0.0197933, 0.0168956, 0.0168956,
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0.0000010, 0.0000010, 0.0000082, 0.0080833, 0.0110838, 0.0110838,
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0.0000002, 0.0000002, 0.0000031, 0.0014052, 0.0008202, 0.0008202,
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0.0000002, 0.0000002, 0.0000035, 0.0037304, 0.0039325, 0.0039325,
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0.0000000, 0.0000000, 0.0000009, 0.0009279, 0.0009800, 0.0009800,
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0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000,
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0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000,
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0.0101136, 0.0017460, 0.0004489, 0.0005850, 0.0005048, 0.0005229,
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0.0002283, 0.0006942, 0.0050470, 0.0012772, 0.0010867, 0.0009498,
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0.0002702, 0.0004036, 0.0106017, 0.0086169, 0.0041489, 0.0035906,
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0.0000154, 0.0000295, 0.0002803, 0.0434066, 0.1278558, 0.0549209,
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0.0000166, 0.0000264, 0.0001776, 0.0018060, 0.0042557, 0.0043927,
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0.0000066, 0.0000108, 0.0001284, 0.0010011, 0.0009471, 0.0011088,
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0.0000059, 0.0000105, 0.0000738, 0.0010751, 0.0027300, 0.0026490,
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0.0000012, 0.0000033, 0.0000504, 0.0005539, 0.0009128, 0.0009358,
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0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000, 0.0000000]
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def test_SpectralFunction(si_pbesol):
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si_pbesol.mesh_numbers = [9, 9, 9]
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si_pbesol.init_phph_interaction()
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sf = SpectralFunction(si_pbesol.phph_interaction,
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[1, 103],
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temperatures=[300, ],
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num_frequency_points=10,
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log_level=1)
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sf.run()
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# for line in np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 6):
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# print(("%.7f, " * 6) % tuple(line))
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# raise
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np.testing.assert_allclose(
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shifts, np.swapaxes(sf.shifts, -2, -1).ravel(), atol=1e-2)
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np.testing.assert_allclose(
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spec_funcs, np.swapaxes(sf.spectral_functions * np.pi, -2, -1).ravel(),
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atol=1e-2, rtol=1e-2)
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