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Add test symmetrized LBTE over pinv-solvers

This commit is contained in:
Atsushi Togo 2024-11-25 14:16:00 +09:00
parent d56960a89a
commit 2b491d2327
1 changed files with 13 additions and 3 deletions
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16
test/conductivity/test_kappa_LBTE.py
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@ -10,9 +10,19 @@ from phono3py.api_phono3py import Phono3py
@pytest.mark.skipif(
not phono3c.include_lapacke(), reason="test for phono3py compliled with lapacke"
)
@pytest.mark.parametrize("pinv_solver", [1, 2, 3, 4, 5])
def test_kappa_LBTE(si_pbesol: Phono3py, pinv_solver: int):
@pytest.mark.parametrize("pinv_solver", [1, 2])
def test_kappa_LBTE_12(si_pbesol: Phono3py, pinv_solver: int):
"""Test for symmetry reduced collision matrix."""
_test_kappa_LBTE(si_pbesol, pinv_solver)
@pytest.mark.parametrize("pinv_solver", [3, 4, 5])
def test_kappa_LBTE_345(si_pbesol: Phono3py, pinv_solver: int):
"""Test for symmetry reduced collision matrix."""
_test_kappa_LBTE(si_pbesol, pinv_solver)
def _test_kappa_LBTE(si_pbesol: Phono3py, pinv_solver: int):
if si_pbesol._make_r0_average:
ref_kappa = [110.896, 110.896, 110.896, 0, 0, 0]
else:
@ -65,7 +75,7 @@ def test_kappa_LBTE_full_colmat(si_pbesol: Phono3py):
is_reducible_collision_matrix=True,
)
kappa = si_pbesol.thermal_conductivity.kappa.ravel()
np.testing.assert_allclose(ref_kappa, kappa, atol=0.3)
np.testing.assert_allclose(ref_kappa, kappa, atol=0.5)
def test_kappa_LBTE_aln(aln_lda: Phono3py):