def get_triplets_reciprocal_mesh_at_q(fixed_grid_number,
mesh,
rotations,
is_time_reversal=True,
is_return_map=False,
is_return_rot_map=False):
weights = np.zeros(np.prod(mesh), dtype='intc')
third_q = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
mapping = np.zeros(np.prod(mesh), dtype='intc')
rot_mapping = np.zeros(np.prod(mesh), dtype='intc')
spg.triplets_reciprocal_mesh_at_q(weights,
mesh_points,
third_q,
mapping,
rot_mapping,
fixed_grid_number,
np.intc(mesh).copy(),
is_time_reversal * 1,
np.intc(rotations).copy())
assert len(mapping[np.unique(mapping)]) == len(weights[np.nonzero(weights)]), \
"At grid %d, number of irreducible mapping: %d is not equal to the number of irreducible triplets%d"%\
(fixed_grid_number, len(mapping[np.unique(mapping)]), len(weights[np.nonzero(weights)]))
if not is_return_map and not is_return_rot_map:
return weights, third_q, mesh_points
elif not is_return_rot_map:
return weights, third_q,mesh_points, mapping
else:
return weights, third_q,mesh_points, mapping, rot_mapping
def get_triplets_reciprocal_mesh_at_q(fixed_grid_number,
mesh,
rotations,
is_time_reversal=True,
is_return_map=False,
is_return_rot_map=False):
weights = np.zeros(np.prod(mesh), dtype='intc')
third_q = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
mapping = np.zeros(np.prod(mesh), dtype='intc')
rot_mapping = np.zeros(np.prod(mesh), dtype='intc')
spg.triplets_reciprocal_mesh_at_q(weights, mesh_points, third_q, mapping,
rot_mapping, fixed_grid_number,
np.intc(mesh).copy(),
is_time_reversal * 1,
np.intc(rotations).copy())
assert len(mapping[np.unique(mapping)]) == len(weights[np.nonzero(weights)]), \
"At grid %d, number of irreducible mapping: %d is not equal to the number of irreducible triplets%d"%\
(fixed_grid_number, len(mapping[np.unique(mapping)]), len(weights[np.nonzero(weights)]))
if not is_return_map and not is_return_rot_map:
return weights, third_q, mesh_points
elif not is_return_rot_map:
return weights, third_q, mesh_points, mapping
else:
return weights, third_q, mesh_points, mapping, rot_mapping
def get_triplets_reciprocal_mesh_at_q(fixed_grid_number,
mesh,
rotations,
is_time_reversal=True):
map_triplets = np.zeros(np.prod(mesh), dtype='intc')
map_q = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
spg.triplets_reciprocal_mesh_at_q(
map_triplets, map_q, mesh_points, fixed_grid_number,
np.array(mesh, dtype='intc'), is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'))
return map_triplets, map_q, mesh_points
def get_triplets_reciprocal_mesh_at_q(fixed_grid_number,
mesh,
rotations,
is_time_reversal=True):
map_triplets = np.zeros(np.prod(mesh), dtype='intc')
map_q = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
spg.triplets_reciprocal_mesh_at_q(
map_triplets,
map_q,
mesh_points,
fixed_grid_number,
np.array(mesh, dtype='intc'),
is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'))
return map_triplets, map_q, mesh_points
def get_triplets_reciprocal_mesh_at_q( fixed_grid_number,
mesh,
lattice,
rotations,
is_time_reversal=True,
symprec=1e-5 ):
weights = np.zeros( np.prod( mesh ), dtype=int )
third_q = np.zeros( np.prod( mesh ), dtype=int )
mesh_points = np.zeros( ( np.prod( mesh ), 3 ), dtype=int )
spg.triplets_reciprocal_mesh_at_q( weights,
mesh_points,
third_q,
fixed_grid_number,
np.array( mesh, dtype=int ),
is_time_reversal * 1,
lattice.T.copy(),
rotations.copy(),
symprec )
return weights, third_q, mesh_points
