bcal package

Subpackages

• bcal.calculations package
  • Submodules
  • bcal.calculations.bcal module
    • Bcal
      • Bcal.EV
      • Bcal.run_dft()
      • Bcal.cal_transfer_integrals_all()
      • Bcal.cal_reciprocal_lattice()
      • Bcal.energies_at_ks()
      • Bcal.cal_effective_mass()
      • Bcal.refine_around_min_or_max()
      • Bcal.draw_band_diagram()
      • Bcal.band_edges_on_path()
  • Module contents
    • Bcal
      • Bcal.EV
      • Bcal.name
      • Bcal.MOs
      • Bcal.energies
      • Bcal.n_elect
      • Bcal.n_basis
      • Bcal.n_basis_d
      • Bcal.ao_atom
      • Bcal.ao_xyz
      • Bcal.overlap_ori
      • Bcal.fock_ori
      • Bcal.levels
      • Bcal.trans
      • Bcal.band_energies
      • Bcal.homo_edge_frac
      • Bcal.lumo_edge_frac
      • Bcal.homo_edge_label
      • Bcal.lumo_edge_label
      • Bcal.homo_em
      • Bcal.lumo_em
      • Bcal.homo_em_vectors
      • Bcal.lumo_em_vectors
      • Bcal.run_dft()
      • Bcal.cal_transfer_integrals_all()
      • Bcal.cal_reciprocal_lattice()
      • Bcal.energies_at_ks()
      • Bcal.cal_effective_mass()
      • Bcal.refine_around_min_or_max()
      • Bcal.draw_band_diagram()
      • Bcal.band_edges_on_path()
• bcal.utils package
  • Submodules
  • bcal.utils.input_maker module
    • cal_center_of_weight()
    • cal_I()
    • check_vdw_contact()
    • compare_coordinates()
    • InputMaker
      • InputMaker.generate()
  • bcal.utils.log module
    • configure_logging()
    • get_logger()
  • Module contents
    • InputMaker
      • InputMaker.generate()

Submodules

bcal.main module

bcal.main.main()

Return type:

None

bcal.main.print_elapsed_time(elapsed_time)

Print the elapsed time in a human-readable format.

Parameters:

elapsed_time (float)

Return type:

None

Module contents

bcal: program for the calculation of band structure and effective mass.