def generate_displacements(self, distance=0.03, cutoff_pair_distance=None, is_plusminus='auto', is_diagonal=True): direction_dataset = get_third_order_displacements( self._supercell, self._symmetry, is_plusminus=is_plusminus, is_diagonal=is_diagonal) self._displacement_dataset = direction_to_displacement( direction_dataset, distance, self._supercell, cutoff_distance=cutoff_pair_distance) if self._phonon_supercell_matrix is not None: phonon_displacement_directions = get_least_displacements( self._phonon_supercell_symmetry, is_plusminus=is_plusminus, is_diagonal=False) self._phonon_displacement_dataset = direction_to_displacement_fc2( phonon_displacement_directions, distance, self._phonon_supercell)
def generate_displacements(self, distance=0.03, cutoff_pair_distance=None, is_plusminus='auto', is_diagonal=True): direction_dataset = get_third_order_displacements( self._supercell, self._symmetry, is_plusminus=is_plusminus, is_diagonal=is_diagonal) self._displacement_dataset = direction_to_displacement( direction_dataset, distance, self._supercell, cutoff_distance=cutoff_pair_distance) if self._phonon_supercell_matrix is not None: phonon_displacement_directions = get_least_displacements( self._phonon_supercell_symmetry, is_plusminus=is_plusminus, is_diagonal=False) self._phonon_displacement_dataset = direction_to_displacement_fc2( phonon_displacement_directions, distance, self._phonon_supercell)