Exemplos de direction_to_displacement_fc2 em Python

Exemplo n.º 1

    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)

Exemplo n.º 2

Arquivo: __init__.py Projeto: georgeyumnam/phonopy

    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)