mirror of https://github.com/phonopy/phono3py.git
Spectral function implementation updated
This commit is contained in:
Atsushi Togo
parent
75f3595cb5
commit
f9ffcc90fa
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@ -53,26 +53,19 @@ class SpectralFunction(object):
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self._frequency_step = frequency_step
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self._num_frequency_points = num_frequency_points
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self._temperatures = temperatures
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self._spectral_functions = None
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self._gammas = None
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self._deltas = None
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self._frequency_points = None
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def run(self):
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# gammas[grid_points, sigmas, temps, freq_points, band_indices]
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gammas, self._frequency_points = get_imag_self_energy(
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self._interaction,
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self._grid_points,
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frequency_points=self._frequency_points_in,
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frequency_step=self._frequency_step,
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num_frequency_points=self._num_frequency_points,
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temperatures=self._temperatures)
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self._gammas = np.array(gammas[:, 0], dtype='double', order='C')
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self._deltas = np.zeros_like(self._gammas)
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for i, gp in enumerate(self._grid_points):
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for j, temp in enumerate(self._temperatures):
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for k, bi in enumerate(self._interaction.band_indices):
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re_part, fpoints = imag_to_real(
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self._gammas[i, j, :, k], self._frequency_points)
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self._deltas[i, j, :, k] = -re_part
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self._run_gamma()
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self._run_delta()
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self._run_spectral_function()
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assert (np.abs(self._frequency_points - fpoints) < 1e-8).all()
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@property
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def spectral_functions(self):
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return self._spectral_functions
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@property
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def shifts(self):
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@ -85,3 +78,43 @@ class SpectralFunction(object):
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@property
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def frequency_points(self):
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return self._frequency_points
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def _run_gamma(self):
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# gammas[grid_points, sigmas, temps, freq_points, band_indices]
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gammas, self._frequency_points = get_imag_self_energy(
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self._interaction,
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self._grid_points,
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frequency_points=self._frequency_points_in,
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frequency_step=self._frequency_step,
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num_frequency_points=self._num_frequency_points,
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temperatures=self._temperatures)
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self._gammas = np.array(gammas[:, 0], dtype='double', order='C')
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def _run_delta(self):
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self._deltas = np.zeros_like(self._gammas)
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for i, gp in enumerate(self._grid_points):
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for j, temp in enumerate(self._temperatures):
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for k, bi in enumerate(self._interaction.band_indices):
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re_part, fpoints = imag_to_real(
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self._gammas[i, j, :, k], self._frequency_points)
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self._deltas[i, j, :, k] = -re_part
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assert (np.abs(self._frequency_points - fpoints) < 1e-8).all()
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def _run_spectral_function(self):
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frequencies = self._interaction.get_phonons()[0]
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self._spectral_functions = np.zeros_like(self._gammas)
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for i, gp in enumerate(self._grid_points):
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for j, temp in enumerate(self._temperatures):
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for k, bi in enumerate(self._interaction.band_indices):
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freq = frequencies[gp, bi]
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gammas = self._gammas[i, j, :, k]
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deltas = self._deltas[i, j, :, k]
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vals = self._get_spectral_function(gammas, deltas, freq)
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self._spectral_functions[i, j, :, k] = vals
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def _get_spectral_function(self, gammas, deltas, freq):
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fpoints = self._frequency_points
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vals = (4 * freq ** 2 * gammas) / (
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(fpoints - freq ** 2 - 2 * freq * deltas) ** 2
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+ (2 * freq * gammas) ** 2)
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return vals
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@ -1,6 +1,50 @@
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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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0.0029242, 0.0029242, 0.0009262, 0.0003634, 0.0003838, 0.0003838,
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0.0007678, 0.0007678, 0.0373760, 0.0010702, 0.0009678, 0.0009678,
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0.0008232, 0.0008232, 0.5674888, 0.0008545, 0.0008206, 0.0008206,
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0.0001065, 0.0001065, 0.0037537, 0.0005808, 0.0005891, 0.0005891,
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0.0003814, 0.0003814, 0.0112237, 0.0009503, 0.0011072, 0.0011072,
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0.0000917, 0.0000917, 0.0042648, 0.0014247, 0.0007688, 0.0007688,
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0.0001342, 0.0001342, 0.0053626, 0.0113299, 0.0112733, 0.0112733,
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0.0000221, 0.0000221, 0.0015374, 0.0059884, 0.0059895, 0.0059895,
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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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0.0010067, 0.0006160, 0.0003428, 0.0005280, 0.0004634, 0.0004811,
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0.0030157, 0.0012885, 0.0006403, 0.0007254, 0.0006859, 0.0006075,
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0.0783861, 0.0145968, 0.0040184, 0.0013955, 0.0010490, 0.0009551,
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0.1256767, 0.0076117, 0.0012648, 0.0005816, 0.0007186, 0.0005401,
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0.5288047, 0.0419927, 0.0032818, 0.0012094, 0.0010713, 0.0009373,
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0.0441985, 0.1523475, 0.0067098, 0.0029446, 0.0014789, 0.0015596,
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0.0267331, 30.4102899, 0.0090105, 0.0082343, 0.0118987, 0.0106408,
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0.0048560, 0.1573017, 0.0126811, 0.0085599, 0.0081138, 0.0077690,
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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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@ -10,10 +54,9 @@ def test_SpectralFunction(si_pbesol):
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temperatures=[300, ],
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num_frequency_points=10)
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sf.run()
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print(sf.half_linewidths)
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# np.testing.assert_allclose(
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# gammas, si_pbesol.gammas.ravel(), atol=1e-2)
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# np.testing.assert_allclose(
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# freq_points, si_pbesol.frequency_points.ravel(),
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# atol=1e-5)
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# for line in sf.spectral_functions.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(shifts, sf.shifts.ravel(), atol=1e-2)
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np.testing.assert_allclose(spec_funcs, sf.spectral_functions.ravel(),
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atol=1e-2)
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