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Sampling frequency points for imag-free-energy 

Sampling frequency points are determined by the max phonon frequency in
phonon data on grid. This commit changes the behaviour slightly.
The phonon frequencies at Gamma point is given without NAC though
previously with NAC. This change aims the uniform frequency sampling
over all grid points.
This commit is contained in:
Atsushi Togo 2022-05-09 18:25:16 +09:00
parent b0c12660b4
commit e027228274
2 changed files with 42 additions and 45 deletions
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7
phono3py/phonon3/imag_self_energy.py
View File

@ -668,8 +668,11 @@ def get_imag_self_energy(
print("Running harmonic phonon calculations...")
interaction.run_phonon_solver()
frequencies = interaction.get_phonons()[0]
max_phonon_freq = np.amax(frequencies)
# Set phonon at Gamma without NAC for finding max_phonon_freq.
interaction.run_phonon_solver_at_gamma()
max_phonon_freq = np.amax(interaction.get_phonons()[0])
interaction.run_phonon_solver_at_gamma(is_nac=True)
num_band0 = len(interaction.band_indices)
if frequency_points_at_bands:

80
test/phonon3/test_imag_self_energy.py
View File

@ -1,6 +1,8 @@
"""Test for imag_free_energy.py."""
import numpy as np
from phono3py import Phono3py
gammas = [
0.0000000,
0.0000000,
@ -671,45 +673,45 @@ gammas_nacl_nac = [
0.00000000,
0.00000000,
0.00000000,
0.20104463,
0.20104463,
0.12311129,
0.20482566,
0.20482566,
0.12447648,
0.00000000,
0.00000000,
0.00000000,
0.10448465,
0.10448465,
0.06445738,
0.10819754,
0.10819754,
0.06679962,
0.00000000,
0.00000000,
0.00000000,
0.03814089,
0.03814089,
0.02351398,
0.03735364,
0.03735364,
0.02305203,
0.00000000,
0.00000000,
0.00000000,
0.79562828,
0.79562828,
0.49265042,
0.69026924,
0.69026924,
0.42880009,
0.00000000,
0.00000000,
0.00000000,
0.71487838,
0.71487838,
0.44811019,
1.05462484,
1.05462484,
0.64579913,
0.00000000,
0.00000000,
0.00000000,
0.29194862,
0.29194862,
0.18098946,
0.24280747,
0.24280747,
0.15052565,
0.00000000,
0.00000000,
0.00000000,
0.00006218,
0.00006218,
0.00004024,
0.00013397,
0.00013397,
0.00008461,
0.00000000,
0.00000000,
0.00000000,
@ -725,15 +727,15 @@ gammas_nacl_nac = [
]
freq_points_nacl_nac = [
0.0,
1.65531064,
3.31062129,
4.96593193,
6.62124257,
8.27655322,
9.93186386,
11.58717451,
13.24248515,
14.89779579,
1.63223063,
3.26446125,
4.89669188,
6.5289225,
8.16115313,
9.79338375,
11.42561438,
13.057845,
14.69007563,
]
@ -1070,7 +1072,7 @@ def test_imag_self_energy_nacl_npoints(nacl_pbe):
np.testing.assert_allclose(freq_points_nacl, _fpoints.ravel(), rtol=0, atol=1e-5)
def test_imag_self_energy_nacl_nac_npoints(nacl_pbe):
def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
"""Imaginary part of self energy spectrum of NaCl.
* at 10 frequency points sampled uniformly.
@ -1080,22 +1082,14 @@ def test_imag_self_energy_nacl_nac_npoints(nacl_pbe):
nacl_pbe.mesh_numbers = [9, 9, 9]
nacl_pbe.init_phph_interaction(nac_q_direction=[1, 0, 0])
_fpoints, _gammas = nacl_pbe.run_imag_self_energy(
nacl_pbe.grid.grg2bzg[
[
0,
]
],
[
300,
],
num_frequency_points=10,
[nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
)
# for line in np.swapaxes(_gammas, -1, -2).ravel().reshape(-1, 6):
# print(("%10.8f, " * 6) % tuple(line))
# print(_fpoints.ravel())
np.testing.assert_allclose(
gammas_nacl_nac, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
)
np.testing.assert_allclose(
freq_points_nacl_nac, _fpoints.ravel(), rtol=0, atol=1e-5
)
np.testing.assert_allclose(
gammas_nacl_nac, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
)