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

It is easy here, we use singe input file containing the geometry and thus prepared in each step

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

Write input file with current geometry, run deMon, read results

cleanup_interface(options = {})

Delete calculation directory

demon_write_input(what, options)

Write deMon input (including the geometry)

demon_write_pch_file

demon_read_energy

Read geometry from the output file

demon_read_energy_gradient

Read energy and gradients from the output file