def relocate_BZ_grid_address(
grid_address,
mesh,
reciprocal_lattice, # column vectors
is_shift=None,
is_dense=False):
"""Grid addresses are relocated to be inside first Brillouin zone.
Number of ir-grid-points inside Brillouin zone is returned.
It is assumed that the following arrays have the shapes of
bz_grid_address : (num_grid_points_in_FBZ, 3)
bz_map (prod(mesh * 2), )
Note that the shape of grid_address is (prod(mesh), 3) and the
addresses in grid_address are arranged to be in parallelepiped
made of reciprocal basis vectors. The addresses in bz_grid_address
are inside the first Brillouin zone or on its surface. Each
address in grid_address is mapped to one of those in
bz_grid_address by a reciprocal lattice vector (including zero
vector) with keeping element order. For those inside first
Brillouin zone, the mapping is one-to-one. For those on the first
Brillouin zone surface, more than one addresses in bz_grid_address
that are equivalent by the reciprocal lattice translations are
mapped to one address in grid_address. In this case, those grid
points except for one of them are appended to the tail of this array,
for which bz_grid_address has the following data storing:
|------------------array size of bz_grid_address-------------------------|
|--those equivalent to grid_address--|--those on surface except for one--|
|-----array size of grid_address-----|
Number of grid points stored in bz_grid_address is returned.
bz_map is used to recover grid point index expanded to include BZ
surface from grid address. The grid point indices are mapped to
(mesh[0] * 2) x (mesh[1] * 2) x (mesh[2] * 2) space (bz_map).
"""
_set_no_error()
if is_shift is None:
_is_shift = np.zeros(3, dtype='intc')
else:
_is_shift = np.array(is_shift, dtype='intc')
bz_grid_address = np.zeros((np.prod(np.add(mesh, 1)), 3), dtype='intc')
bz_map = np.zeros(np.prod(np.multiply(mesh, 2)), dtype='uintp')
num_bz_ir = spg.BZ_grid_address(
bz_grid_address, bz_map, grid_address, np.array(mesh, dtype='intc'),
np.array(reciprocal_lattice, dtype='double', order='C'), _is_shift)
if is_dense:
return bz_grid_address[:num_bz_ir], bz_map
else:
return bz_grid_address[:num_bz_ir], np.array(bz_map, dtype='intc')
def relocate_BZ_grid_address(
grid_address,
mesh,
reciprocal_lattice, # column vectors
is_shift=np.zeros(3, dtype='intc'),
is_bz_map_to_orig=False):
"""
Grid addresses are relocated inside Brillouin zone.
Number of ir-grid-points inside Brillouin zone is returned.
It is assumed that the following arrays have the shapes of
bz_grid_address[prod(mesh + 1)][3]
bz_map[prod(mesh * 2)]
where grid_address[prod(mesh)][3].
Each element of grid_address is mapped to each element of
bz_grid_address with keeping element order. bz_grid_address has
larger memory space to represent BZ surface even if some points
on a surface are translationally equivalent to the other points
on the other surface. Those equivalent points are added successively
as grid point numbers to bz_grid_address. Those added grid points
are stored after the address of end point of grid_address, i.e.
|-----------------array size of bz_grid_address---------------------|
|--grid addresses similar to grid_address--|--newly added ones--|xxx|
where xxx means the memory space that may not be used. Number of grid
points stored in bz_grid_address is returned.
bz_map is used to recover grid point index expanded to include BZ
surface from grid address. The grid point indices are mapped to
(mesh[0] * 2) x (mesh[1] * 2) x (mesh[2] * 2) space (bz_map).
"""
bz_grid_address = np.zeros(
((mesh[0] + 1) * (mesh[1] + 1) * (mesh[2] + 1), 3), dtype='intc')
bz_map = np.zeros((2 * mesh[0]) * (2 * mesh[1]) * (2 * mesh[2]),
dtype='intc')
bz_map_orig = np.zeros((mesh[0] + 1) * (mesh[1] + 1) * (mesh[2] + 1),
dtype='intc')
num_bz_ir = spg.BZ_grid_address(
bz_grid_address, bz_map, bz_map_orig, grid_address,
np.array(mesh, dtype='intc'),
np.array(reciprocal_lattice, dtype='double', order='C'),
np.array(is_shift, dtype='intc'))
if is_bz_map_to_orig:
return bz_grid_address[:num_bz_ir], bz_map, bz_map_orig[:num_bz_ir]
return bz_grid_address[:num_bz_ir], bz_map