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)