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Added test using NaCl 2x2x2 PBE

This commit is contained in:
Atsushi Togo 2020-09-25 19:22:19 +09:00
parent 5325c55106
commit ceb4e3b280
2 changed files with 27 additions and 6 deletions
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7
test/conftest.py
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@ -26,3 +26,10 @@ def si_pbesol_iterha_111():
yaml_filename = os.path.join(current_dir,
"phonopy_params-Si111-iterha.yaml.gz")
return phonopy.load(yaml_filename, log_level=1, produce_fc=False)
@pytest.fixture(scope='session')
def nacl_pbe():
yaml_filename = os.path.join(current_dir,
"phono3py_params_NaCl222.yaml.xz")
return phono3py.load(yaml_filename, log_level=1)

26
test/sscha/test_sscha.py
View File

@ -50,7 +50,7 @@ def test_SupercellPhonon(si_pbesol_111):
si_pbesol_111_freqs, sph.frequencies, atol=1e-4)
def test_upsilon_matrix_mesh(si_pbesol):
def test_disp_corr_matrix_mesh(si_pbesol):
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
dynmat = si_pbesol.dynamical_matrix
@ -72,7 +72,7 @@ def test_upsilon_matrix_mesh(si_pbesol):
np.testing.assert_allclose(uu.upsilon_matrix, uu_inv, atol=1e-8, rtol=0)
def test_upsilon_matrix(si_pbesol):
def test_disp_corr_matrix(si_pbesol):
supercell_phonon = get_supercell_phonon(si_pbesol)
uu = DispCorrMatrix(supercell_phonon)
uu.run(300.0)
@ -83,14 +83,28 @@ def test_upsilon_matrix(si_pbesol):
uu.upsilon_matrix[1 * 3: 2 * 3, 34 * 3: 35 * 3],
atol=1e-4)
sqrt_masses = np.repeat(np.sqrt(si_pbesol.supercell.masses), 3)
def test_disp_corr_matrix_si(si_pbesol):
_test_disp_corr_matrix(si_pbesol)
def test_disp_corr_matrix_nacl(nacl_pbe):
_test_disp_corr_matrix(nacl_pbe)
def _test_disp_corr_matrix(ph3):
supercell_phonon = get_supercell_phonon(ph3)
uu = DispCorrMatrix(supercell_phonon)
uu.run(300.0)
sqrt_masses = np.repeat(np.sqrt(ph3.supercell.masses), 3)
uu_inv = mass_inv(uu.psi_matrix, sqrt_masses)
np.testing.assert_allclose(
uu.upsilon_matrix, uu_inv, atol=1e-8, rtol=0)
rd = RandomDisplacements(si_pbesol.supercell,
si_pbesol.primitive,
si_pbesol.fc2)
rd = RandomDisplacements(ph3.supercell,
ph3.primitive,
ph3.fc2)
rd.run_correlation_matrix(300)
rd_uu_inv = np.transpose(rd.uu_inv,
axes=[0, 2, 1, 3]).reshape(uu_inv.shape)