optimize_basis_utils.F File Reference

#include "./base/base_uses.f90"

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Modules
module	optimize_basis_utils

Functions/Subroutines
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
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
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.