def show_num_triplets(primitive,
mesh,
mesh_divs,
grid_points,
coarse_mesh_shifts,
is_kappa_star,
symprec,
log_level):
print("-" * 76)
ir_grid_points, _, grid_address, _ = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
if grid_points:
_grid_points = grid_points
else:
_grid_points = ir_grid_points
print("Grid point q-point No. of triplets")
for gp in _grid_points:
num_triplets = get_number_of_triplets(primitive,
mesh,
gp,
symprec=symprec)
q = grid_address[gp] / np.array(mesh, dtype='double')
print(" %5d (%5.2f %5.2f %5.2f) %8d" %
(gp, q[0], q[1], q[2], num_triplets))
def show_num_triplets(primitive, mesh, mesh_divs, grid_points,
coarse_mesh_shifts, options, log_level):
print("-" * 76)
ir_grid_points, _, grid_address = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_nosym=options.no_kappa_stars,
symprec=options.symprec)
if grid_points:
_grid_points = grid_points
else:
_grid_points = ir_grid_points
print("Grid point q-point No. of triplets")
for gp in _grid_points:
num_triplets = get_number_of_triplets(primitive,
mesh,
gp,
symprec=options.symprec)
q = grid_address[gp] / np.array(mesh, dtype='double')
print(" %5d (%5.2f %5.2f %5.2f) %8d" %
(gp, q[0], q[1], q[2], num_triplets))
def write_grid_points(primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star,
symprec,
log_level):
print("-" * 76)
if mesh is None:
print("To write grid points, mesh numbers have to be specified.")
else:
(ir_grid_points,
grid_weights,
bz_grid_address,
grid_mapping_table) = get_coarse_ir_grid_points(
primitive,
mesh,
mesh_divs,
coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
symprec=symprec)
write_ir_grid_points(mesh,
mesh_divs,
ir_grid_points,
grid_weights,
bz_grid_address,
np.linalg.inv(primitive.get_cell()))
gadrs_hdf5_fname = write_grid_address_to_hdf5(bz_grid_address,
mesh,
grid_mapping_table)
print("Ir-grid points are written into \"ir_grid_points.yaml\".")
print("Grid addresses are written into \"%s\"." % gadrs_hdf5_fname)
def write_grid_points(primitive, mesh, mesh_divs, coarse_mesh_shifts, options, log_level):
print("-" * 76)
if mesh is None:
print("To write grid points, mesh numbers have to be specified.")
else:
(ir_grid_points, coarse_grid_weights, grid_address) = get_coarse_ir_grid_points(
primitive, mesh, mesh_divs, coarse_mesh_shifts, is_nosym=options.no_kappa_stars, symprec=options.symprec
)
write_ir_grid_points(
mesh, mesh_divs, ir_grid_points, coarse_grid_weights, grid_address, np.linalg.inv(primitive.get_cell())
)
gadrs_hdf5_fname = write_grid_address_to_hdf5(grid_address, mesh)
print('Ir-grid points are written into "ir_grid_points.yaml".')
print('Grid addresses are written into "%s".' % gadrs_hdf5_fname)
