Index A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | T A ao_atom (bcal.calculations.Bcal attribute) ao_xyz (bcal.calculations.Bcal attribute) B band_edges_on_path() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) band_energies (bcal.calculations.Bcal attribute) bcal module Bcal (class in bcal.calculations) (class in bcal.calculations.bcal) bcal.calculations module bcal.calculations.bcal module bcal.main module bcal.utils module bcal.utils.input_maker module bcal.utils.log module C cal_center_of_weight() (in module bcal.utils.input_maker) cal_effective_mass() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) cal_I() (in module bcal.utils.input_maker) cal_reciprocal_lattice() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) cal_transfer_integrals_all() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) check_vdw_contact() (in module bcal.utils.input_maker) compare_coordinates() (in module bcal.utils.input_maker) configure_logging() (in module bcal.utils.log) D draw_band_diagram() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) E energies (bcal.calculations.Bcal attribute) energies_at_ks() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) EV (bcal.calculations.Bcal attribute) (bcal.calculations.bcal.Bcal attribute) F fock_ori (bcal.calculations.Bcal attribute) G generate() (bcal.utils.input_maker.InputMaker method) (bcal.utils.InputMaker method) get_logger() (in module bcal.utils.log) H homo_edge_frac (bcal.calculations.Bcal attribute) homo_edge_label (bcal.calculations.Bcal attribute) homo_em (bcal.calculations.Bcal attribute) homo_em_vectors (bcal.calculations.Bcal attribute) I InputMaker (class in bcal.utils) (class in bcal.utils.input_maker) L levels (bcal.calculations.Bcal attribute) lumo_edge_frac (bcal.calculations.Bcal attribute) lumo_edge_label (bcal.calculations.Bcal attribute) lumo_em (bcal.calculations.Bcal attribute) lumo_em_vectors (bcal.calculations.Bcal attribute) M main() (in module bcal.main) module bcal bcal.calculations bcal.calculations.bcal bcal.main bcal.utils bcal.utils.input_maker bcal.utils.log MOs (bcal.calculations.Bcal attribute) N n_basis (bcal.calculations.Bcal attribute) n_basis_d (bcal.calculations.Bcal attribute) n_elect (bcal.calculations.Bcal attribute) name (bcal.calculations.Bcal attribute) O overlap_ori (bcal.calculations.Bcal attribute) P print_elapsed_time() (in module bcal.main) R refine_around_min_or_max() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) run_dft() (bcal.calculations.Bcal method) (bcal.calculations.bcal.Bcal method) T trans (bcal.calculations.Bcal attribute)