def get_ir_grid_points(mesh, rotations, mesh_shifts=[False, False, False]):
grid_mapping_table, grid_address = spg.get_stabilized_reciprocal_mesh(
mesh, rotations, is_shift=np.where(mesh_shifts, 1, 0))
(ir_grid_points,
ir_grid_weights) = extract_ir_grid_points(grid_mapping_table)
return ir_grid_points, ir_grid_weights, grid_address
def get_ir_grid_points(bz_grid: BZGrid):
"""Return ir-grid-points in generalized regular grid.
bz_grid : BZGrid
Data structure to represent BZ grid.
Returns
-------
ir_grid_points : ndarray
Irreducible grid point indices in GR-grid.
shape=(num_ir_grid_points, ), dtype='int_'
ir_grid_weights : ndarray
Weights of irreducible grid points. Its sum is the number of
grid points in GR-grid (prod(D_diag)).
shape=(num_ir_grid_points, ), dtype='int_'
ir_grid_map : ndarray
Index mapping table to irreducible grid points from all grid points
such as, [0, 0, 2, 3, 3, ...].
shape=(prod(D_diag), ), dtype='int_'
"""
ir_grid_map = _get_ir_grid_map(bz_grid.D_diag,
bz_grid.rotations,
PS=bz_grid.PS)
(ir_grid_points, ir_grid_weights) = extract_ir_grid_points(ir_grid_map)
return ir_grid_points, ir_grid_weights, ir_grid_map
def get_ir_grid_points(mesh, rotations, mesh_shifts=[False, False, False]):
grid_mapping_table, grid_address = spg.get_stabilized_reciprocal_mesh(
mesh,
rotations,
is_shift=np.where(mesh_shifts, 1, 0))
(ir_grid_points,
ir_grid_weights) = extract_ir_grid_points(grid_mapping_table)
return ir_grid_points, ir_grid_weights, grid_address
def get_ir_grid_points(mesh, rotations, mesh_shifts=None):
if mesh_shifts is None:
mesh_shifts = [False, False, False]
grid_mapping_table, grid_address = spglib.get_stabilized_reciprocal_mesh(
mesh, rotations, is_shift=np.where(mesh_shifts, 1, 0), is_dense=True)
(ir_grid_points,
ir_grid_weights) = extract_ir_grid_points(grid_mapping_table)
return ir_grid_points, ir_grid_weights, grid_address, grid_mapping_table
def _prepare(self):
(self._ir_grid_points,
ir_grid_weights) = extract_ir_grid_points(self._grid_mapping_table)
ir_gp_indices = {}
for i, gp in enumerate(self._ir_grid_points):
ir_gp_indices[gp] = i
self._gp_ir_index = np.zeros_like(self._grid_mapping_table)
for i, gp in enumerate(self._grid_mapping_table):
self._gp_ir_index[i] = ir_gp_indices[gp]
def _prepare(self):
(self._ir_grid_points,
ir_grid_weights) = extract_ir_grid_points(self._grid_mapping_table)
ir_gp_indices = {}
for i, gp in enumerate(self._ir_grid_points):
ir_gp_indices[gp] = i
self._gp_ir_index = np.zeros_like(self._grid_mapping_table)
for i, gp in enumerate(self._grid_mapping_table):
self._gp_ir_index[i] = ir_gp_indices[gp]