Exemplo n.º 1
0
 def set_phph_interaction(self,
                          nac_params=None,
                          nac_q_direction=None,
                          use_Peierls_model=False,
                          frequency_scale_factor=None):
     self._interaction = Interaction(
         self._supercell,
         self._primitive,
         self._mesh,
         self._primitive_symmetry,
         fc3=self._fc3,
         band_indices=self._band_indices_flatten,
         use_Peierls_model=use_Peierls_model,
         frequency_factor_to_THz=self._frequency_factor_to_THz,
         cutoff_frequency=self._cutoff_frequency,
         is_nosym=self._is_nosym,
         symmetrize_fc3_q=self._symmetrize_fc3_q,
         lapack_zheev_uplo=self._lapack_zheev_uplo)
     self._interaction.set_dynamical_matrix(
         self._fc2,
         self._phonon_supercell,
         self._phonon_primitive,
         nac_params=nac_params,
         frequency_scale_factor=frequency_scale_factor)
     self._interaction.set_nac_q_direction(nac_q_direction=nac_q_direction)
Exemplo n.º 2
0
 def set_phph_interaction(self,
                          nac_params=None,
                          nac_q_direction=None,
                          constant_averaged_interaction=None,
                          frequency_scale_factor=None,
                          unit_conversion=None):
     self._interaction = Interaction(
         self._supercell,
         self._primitive,
         self._mesh,
         self._primitive_symmetry,
         fc3=self._fc3,
         band_indices=self._band_indices_flatten,
         constant_averaged_interaction=constant_averaged_interaction,
         frequency_factor_to_THz=self._frequency_factor_to_THz,
         unit_conversion=unit_conversion,
         cutoff_frequency=self._cutoff_frequency,
         is_mesh_symmetry=self._is_mesh_symmetry,
         symmetrize_fc3_q=self._symmetrize_fc3_q,
         lapack_zheev_uplo=self._lapack_zheev_uplo)
     self._interaction.set_dynamical_matrix(
         self._fc2,
         self._phonon_supercell,
         self._phonon_primitive,
         nac_params=nac_params,
         frequency_scale_factor=frequency_scale_factor)
     self._interaction.set_nac_q_direction(nac_q_direction=nac_q_direction)