mirror of https://github.com/phonopy/phono3py.git
35 lines
1.0 KiB
Python
35 lines
1.0 KiB
Python
"""Tests for direct solution of LBTE."""
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import numpy as np
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si_pbesol_kappa_LBTE = [111.802, 111.802, 111.802, 0, 0, 0]
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si_pbesol_kappa_LBTE_redcol = [61.3504328, 61.3504328, 61.3504328, 0, 0, 0]
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def test_kappa_LBTE(si_pbesol):
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"""Test for symmetry reduced collision matrix."""
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si_pbesol.mesh_numbers = [9, 9, 9]
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si_pbesol.init_phph_interaction()
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si_pbesol.run_thermal_conductivity(
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is_LBTE=True,
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temperatures=[
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300,
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],
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)
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kappa = si_pbesol.thermal_conductivity.kappa.ravel()
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np.testing.assert_allclose(si_pbesol_kappa_LBTE, kappa, atol=0.5)
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def test_kappa_LBTE_full_colmat(si_pbesol):
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"""Test for full collision matrix."""
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si_pbesol.mesh_numbers = [5, 5, 5]
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si_pbesol.init_phph_interaction()
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si_pbesol.run_thermal_conductivity(
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is_LBTE=True,
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temperatures=[
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300,
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],
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is_reducible_collision_matrix=True,
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)
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kappa = si_pbesol.thermal_conductivity.kappa.ravel()
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np.testing.assert_allclose(si_pbesol_kappa_LBTE_redcol, kappa, atol=0.5)
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