def _allocate_values(self):
num_band = self._primitive.get_number_of_atoms() * 3
num_grid_points = len(self._grid_points)
num_ir_grid_points = len(self._ir_grid_points)
self._kappa = np.zeros((len(self._sigmas), len(self._temperatures), 6),
dtype='double')
self._gv = np.zeros((num_grid_points, num_band, 3), dtype='double')
self._averaged_pp_interaction = np.zeros((num_grid_points, num_band),
dtype='double')
self._gamma = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band),
dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros(
(len(self._sigmas), num_grid_points, num_band), dtype='double')
if self._is_reducible_collision_matrix:
num_mesh_points = np.prod(self._mesh)
self._mode_kappa = np.zeros(
(len(self._sigmas), len(
self._temperatures), num_mesh_points, num_band, 6),
dtype='double')
self._collision = CollisionMatrix(
self._pp, is_reducible_collision_matrix=True)
self._collision_matrix = np.zeros(
(len(self._sigmas), len(self._temperatures), num_grid_points,
num_band, num_mesh_points, num_band),
dtype='double')
else:
self._mode_kappa = np.zeros(
(len(self._sigmas), len(
self._temperatures), num_grid_points, num_band, 6),
dtype='double')
self._rot_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
self._rot_BZ_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
for i, ir_gp in enumerate(self._ir_grid_points):
self._rot_grid_points[i] = get_grid_points_by_rotations(
self._grid_address[ir_gp], self._point_operations,
self._mesh)
self._rot_BZ_grid_points[i] = get_BZ_grid_points_by_rotations(
self._grid_address[ir_gp], self._point_operations,
self._mesh, self._pp.get_bz_map())
self._collision = CollisionMatrix(
self._pp,
point_operations=self._point_operations,
ir_grid_points=self._ir_grid_points,
rotated_grid_points=self._rot_BZ_grid_points)
self._collision_matrix = np.zeros(
(len(self._sigmas), len(self._temperatures), num_grid_points,
num_band, 3, num_ir_grid_points, num_band, 3),
dtype='double')
