Go to the source code of this file.
|
subroutine, public | optimize_basis_utils::optimize_basis_init_read_input (opt_bas, root_section, para_env) |
| initialize all parts of the optimization type and read input settings More...
|
|
subroutine, public | optimize_basis_utils::get_set_and_basis_id (calc_id, opt_bas, set_id, bas_id) |
| returns a mapping from the calculation id to the trainings set id and basis combination id More...
|
|
subroutine, public | optimize_basis_utils::update_derived_basis_sets (opt_bas, write_it, output_file, para_env) |
| Regenerate the basis sets from reference 0 after an update from the optimizer to reference was performed, and print basis file if required. More...
|
|