def get_grid_points_by_rotations(address_orig,
reciprocal_rotations,
mesh,
is_shift=None,
is_dense=False):
"""Returns grid points obtained after rotating input grid address
Parameters
----------
address_orig : array_like
Grid point address to be rotated.
dtype='intc', shape=(3,)
reciprocal_rotations : array_like
Rotation matrices {R} with respect to reciprocal basis vectors.
Defined by q'=Rq.
dtype='intc', shape=(rotations, 3, 3)
mesh : array_like
dtype='intc', shape=(3,)
is_shift : array_like, optional
With (1) or without (0) half grid shifts with respect to grid intervals
sampled along reciprocal basis vectors. Default is None, which
gives [0, 0, 0].
is_dense : bool, optional
rot_grid_points is returned with dtype='uintp' if True. Otherwise
its dtype='intc'. Default is False.
Returns
-------
rot_grid_points : ndarray
Grid points obtained after rotating input grid address
dtype='intc' or 'uintp', shape=(rotations,)
"""
_set_no_error()
if is_shift is None:
_is_shift = np.zeros(3, dtype='intc')
else:
_is_shift = np.array(is_shift, dtype='intc')
rot_grid_points = np.zeros(len(reciprocal_rotations), dtype='uintp')
spg.grid_points_by_rotations(
rot_grid_points, np.array(address_orig, dtype='intc'),
np.array(reciprocal_rotations, dtype='intc', order='C'),
np.array(mesh, dtype='intc'), _is_shift)
if is_dense:
return rot_grid_points
else:
return np.array(rot_grid_points, dtype='intc')
def get_grid_points_by_rotations(address_orig,
reciprocal_rotations,
mesh,
is_shift=np.zeros(3, dtype='intc')):
"""Rotation operations in reciprocal space ``reciprocal_rotations`` are applied
to a grid point ``grid_point`` and resulting grid points are returned.
"""
_set_no_error()
rot_grid_points = np.zeros(len(reciprocal_rotations), dtype='intc')
spg.grid_points_by_rotations(
rot_grid_points, np.array(address_orig, dtype='intc'),
np.array(reciprocal_rotations, dtype='intc', order='C'),
np.array(mesh, dtype='intc'), np.array(is_shift, dtype='intc'))
return rot_grid_points
def get_grid_points_by_rotations(address_orig,
reciprocal_rotations,
mesh,
is_shift=np.zeros(3, dtype='intc')):
"""Rotation operations in reciprocal space ``reciprocal_rotations`` are applied
to a grid point ``grid_point`` and resulting grid points are returned.
"""
_set_no_error()
rot_grid_points = np.zeros(len(reciprocal_rotations), dtype='intc')
spg.grid_points_by_rotations(
rot_grid_points,
np.array(address_orig, dtype='intc'),
np.array(reciprocal_rotations, dtype='intc', order='C'),
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'))
return rot_grid_points