prepare_interface(what = [], options = {})

calculate_interface(what = [], options = {})

cleanup_interface(options = {})

intensity_interface

dftb_write_gen(filename)

dftb_write_input(filename, what, read_previous_charges = false)

dftb_run_calculation

dftb_read_energy

dftb_read_energy_gradient

dftb_read_atomic_charges

dftb_write_point_charges