mcal

• mcal package
  • Subpackages
    • mcal.calculations package
      • Submodules
      • mcal.calculations.hopping_mobility_model module
      • mcal.calculations.rcal module
      • mcal.calculations.rcal_pyscf module
      • Module contents
    • mcal.utils package
      • Submodules
      • mcal.utils.cif_reader module
      • mcal.utils.gaus_log_reader module
      • mcal.utils.gjf_maker module
      • Module contents
  • Submodules
  • mcal.mcal module
    • OSCTypeError
    • atom_weight()
    • cal_cen_of_weight()
    • cal_distance_between_cen_of_weight()
    • cal_eigenvalue_decomposition()
    • cal_min_distance()
    • cal_moment_of_inertia()
    • check_reorganization_energy_completion()
    • check_reorganization_energy_completion_pyscf()
    • check_transfer_integral_completion()
    • check_transfer_integral_completion_pyscf()
    • create_reorg_gjf()
    • create_reorg_xyz()
    • create_ti_gjf()
    • create_ti_xyz()
    • main()
    • plot_mobility_2d()
    • print_mobility()
    • print_reorg_energy()
    • print_tensor()
    • print_transfer_integral()
    • read_pickle()
  • Module contents
    • CifReader
      • CifReader.ATOMIC_WEIGHTS
      • CifReader.COVALENT_RADII
      • CifReader.ELEMENT_PROP
      • CifReader.calc_cen_of_weight()
      • CifReader.convert_cart_to_frac()
      • CifReader.convert_frac_to_cart()
      • CifReader.expand_mols()
      • CifReader.export_unit_cell_file()
      • CifReader.parent_dir
      • CifReader.remove_duplicates()
    • FileReader
      • FileReader.close()
      • FileReader.reversed_readline()
    • GjfMaker
      • GjfMaker.ELEMENTS_NUM
      • GjfMaker.ELEMENT_PROP
      • GjfMaker.add_link()
      • GjfMaker.add_root()
      • GjfMaker.create_chk_file()
      • GjfMaker.create_rwf_file()
      • GjfMaker.export_gjf()
      • GjfMaker.opt()
      • GjfMaker.output_detail()
      • GjfMaker.parent_dir
      • GjfMaker.reset_variable()
      • GjfMaker.set_charge_spin()
      • GjfMaker.set_coordinates()
      • GjfMaker.set_function()
      • GjfMaker.set_resource()
      • GjfMaker.set_symbols()
      • GjfMaker.set_title()
    • Rcal
      • Rcal.calc_reorganization()
      • Rcal.check_error_term()
      • Rcal.check_extension_log()
      • Rcal.extract_energy()
      • Rcal.print_timestamp()
    • RcalPySCF
      • RcalPySCF.HARTREE_TO_EV
      • RcalPySCF.calc_reorganization()
    • atom_weight()
    • cal_cen_of_weight()
    • cal_distance_between_cen_of_weight()
    • cal_min_distance()
    • cal_moment_of_inertia()
    • cal_pinv()
    • check_normal_termination()
    • diffusion_coefficient_tensor()
    • marcus_rate()
    • mobility_tensor()