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phonopy/test/structure/test_tetrahedron_method.py

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"""Tests for routines in tetrahedron_method.py."""
import numpy as np
from phonopy.structure.tetrahedron_method import (
get_all_tetrahedra_relative_grid_address,
get_tetrahedra_integration_weight,
)
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freqs = [7.75038996, 8.45225776]
tetra_freqs = [
[8.31845176, 8.69248151, 8.78939432, 8.66179133],
[8.31845176, 8.69248151, 8.57211855, 8.66179133],
[8.31845176, 8.3073908, 8.78939432, 8.66179133],
[8.31845176, 8.3073908, 8.16360975, 8.66179133],
[8.31845176, 8.15781566, 8.57211855, 8.66179133],
[8.31845176, 8.15781566, 8.16360975, 8.66179133],
[8.31845176, 8.3073908, 8.16360975, 7.23665561],
[8.31845176, 8.15781566, 8.16360975, 7.23665561],
[8.31845176, 8.69248151, 8.57211855, 8.25247917],
[8.31845176, 8.15781566, 8.57211855, 8.25247917],
[8.31845176, 8.15781566, 7.40609306, 8.25247917],
[8.31845176, 8.15781566, 7.40609306, 7.23665561],
[8.31845176, 8.69248151, 8.78939432, 8.55165578],
[8.31845176, 8.3073908, 8.78939432, 8.55165578],
[8.31845176, 8.3073908, 7.56474684, 8.55165578],
[8.31845176, 8.3073908, 7.56474684, 7.23665561],
[8.31845176, 8.69248151, 8.60076148, 8.55165578],
[8.31845176, 8.69248151, 8.60076148, 8.25247917],
[8.31845176, 7.72920193, 8.60076148, 8.55165578],
[8.31845176, 7.72920193, 8.60076148, 8.25247917],
[8.31845176, 7.72920193, 7.56474684, 8.55165578],
[8.31845176, 7.72920193, 7.56474684, 7.23665561],
[8.31845176, 7.72920193, 7.40609306, 8.25247917],
[8.31845176, 7.72920193, 7.40609306, 7.23665561],
]
iw_I_ref = [0.37259443, 1.79993056]
iw_J_ref = [0.05740597, 0.76331859]
def test_get_all_tetrahedra_relative_grid_address():
"""Test of get_all_tetrahedra_relative_grid_address."""
rel_ga = get_all_tetrahedra_relative_grid_address()
# for i, line in enumerate(rel_ga.reshape(-1, 12)):
# print("%03d: " % i + "".join(["%d, " % v for v in line]))
np.testing.assert_array_equal(rel_ga.ravel(), np.array(rel_ga_ref).ravel())
def test_get_tetrahedra_integration_weight():
"""Test of get_tetrahedra_integration_weight."""
iw_I = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="I")
iw_J = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="J")
np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5)
np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5)
def test_get_tetrahedra_integration_weight_one_freq():
"""Test of get_tetrahedra_integration_weight with float as first parameter."""
iw_I = []
iw_J = []
for i in range(2):
iw_I.append(
get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="I")
)
iw_J.append(
get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="J")
)
np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5)
np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5)
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