def write_grid_points(primitive, mesh, mesh_divs=None, band_indices=None, sigmas=None, temperatures=None, coarse_mesh_shifts=None, is_kappa_star=True, is_lbte=False, symprec=1e-5): 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) if is_lbte and temperatures is not None: num_temp = len(temperatures) num_sigma = len(sigmas) num_ir_gp = len(ir_grid_points) num_band = primitive.get_number_of_atoms() * 3 num_gp = len(bz_grid_address) if band_indices is None: num_band0 = num_band else: num_band0 = len(band_indices) print("Memory requirements:") size = (num_band0 * 3 * num_ir_gp * num_band * 3) * 8 / 1.0e9 print("- Piece of collision matrix at each grid point, temp and " "sigma: %.2f Gb" % size) size = (num_ir_gp * num_band * 3)**2 * 8 / 1.0e9 print("- Full collision matrix at each temp and sigma: %.2f Gb" % size) size = num_gp * (num_band**2 * 16 + num_band * 8 + 1) / 1.0e9 print("- Phonons: %.2f Gb" % size) size = num_gp * 5 * 4 / 1.0e9 print("- Grid point information: %.2f Gb" % size) size = (num_ir_gp * num_band0 * (3 + 6 + num_temp * 2 + num_sigma * num_temp * 15 + 2) * 8 / 1.0e9) print("- Phonon properties: %.2f Gb" % size)
def write_grid_points( primitive, bz_grid, band_indices=None, sigmas=None, temperatures=None, is_kappa_star=True, is_lbte=False, compression="gzip", filename=None, ): """Write grid points into files.""" ir_grid_points, ir_grid_weights = _get_ir_grid_points( bz_grid, is_kappa_star=is_kappa_star) write_ir_grid_points(bz_grid, ir_grid_points, ir_grid_weights, np.linalg.inv(primitive.cell)) gadrs_hdf5_fname = write_grid_address_to_hdf5( bz_grid.addresses, bz_grid.D_diag, bz_grid.gp_map, compression=compression, filename=filename, ) print('Ir-grid points are written into "ir_grid_points.yaml".') print('Grid addresses are written into "%s".' % gadrs_hdf5_fname) if is_lbte and temperatures is not None: num_temp = len(temperatures) num_sigma = len(sigmas) num_ir_gp = len(ir_grid_points) num_band = len(primitive) * 3 num_gp = len(bz_grid.addresses) if band_indices is None: num_band0 = num_band else: num_band0 = len(band_indices) print("Memory requirements:") size = (num_band0 * 3 * num_ir_gp * num_band * 3) * 8 / 1.0e9 print("- Piece of collision matrix at each grid point, temp and " "sigma: %.2f Gb" % size) size = (num_ir_gp * num_band * 3)**2 * 8 / 1.0e9 print("- Full collision matrix at each temp and sigma: %.2f Gb" % size) size = num_gp * (num_band**2 * 16 + num_band * 8 + 1) / 1.0e9 print("- Phonons: %.2f Gb" % size) size = num_gp * 5 * 4 / 1.0e9 print("- Grid point information: %.2f Gb" % size) size = (num_ir_gp * num_band0 * (3 + 6 + num_temp * 2 + num_sigma * num_temp * 15 + 2) * 8 / 1.0e9) print("- Phonon properties: %.2f Gb" % size)
def write_grid_points(primitive, mesh, mesh_divs=None, band_indices=None, sigmas=None, temperatures=None, coarse_mesh_shifts=None, is_kappa_star=True, write_collision=False, symprec=1e-5): 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) if write_collision and temperatures is not None: num_temp = len(temperatures) num_sigma = len(sigmas) num_ir_grid_points = len(ir_grid_points) num_band = primitive.get_number_of_atoms() * 3 if band_indices is None: num_band0 = num_band else: num_band0 = len(band_indices) size = (num_sigma * num_temp * num_band0 * 3 * num_ir_grid_points * num_band * 3) * 8 / 1e9 print( "Memory size needed for collision matrix at each grid point: " "%.2f Gb" % size) size = (num_ir_grid_points * num_band * 3)**2 * 8 / 1e9 print("Memory size needed for one full collision matrix: %.2f Gb" % size)
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)