scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Test of Interaction.run_phonon_solver_at_gamma

This commit is contained in:
Atsushi Togo 2022-05-09 13:43:55 +09:00
parent b13cee14ba
commit 16cc799735
1 changed files with 37 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
test/phonon3/test_interaction.py
View File

@ -153,6 +153,43 @@ def test_interaction_nac_direction_phonon_NaCl_second_no_error(nacl_pbe: Phono3p
)
def test_interaction_run_phonon_solver_at_gamma_NaCl(nacl_pbe: Phono3py):
"""Test run_phonon_solver_at_gamma with nac_q_direction on NaCl.
Phonon calculation at Gamma without NAC is peformed at itr.init_dynamical_matrix().
The phonons at Gamma without NAC are saved in dedicated variables.
Phonon calculation at Gamma with NAC is peformed at itr.set_grid_point(0) and
stored in phonon variables on grid.
itr.run_phonon_solver_at_gamma() stored phonons at Gamma without NAC are copied
to phonon variables on grid.
itr.run_phonon_solver_at_gamma(is_nac=True) runs phonon calculation at Gamma with
NAC and stores them in phonon variables on grid.
"""
itr = _get_irt(nacl_pbe, [7, 7, 7], nac_params=nacl_pbe.nac_params)
itr.nac_q_direction = [1, 0, 0]
frequencies, _, _ = itr.get_phonons()
np.testing.assert_allclose(
frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 4.59488262], rtol=0, atol=1e-6
)
itr.set_grid_point(0)
frequencies, _, _ = itr.get_phonons()
np.testing.assert_allclose(
frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 7.41183870], rtol=0, atol=1e-6
)
itr.run_phonon_solver_at_gamma()
np.testing.assert_allclose(
frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 4.59488262], rtol=0, atol=1e-6
)
itr.run_phonon_solver_at_gamma(is_nac=True)
np.testing.assert_allclose(
frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 7.41183870], rtol=0, atol=1e-6
)
def test_phonon_solver_expand_RTA_si(si_pbesol):
"""Test phonon solver with eigenvector rotation of Si.