Functions/Subroutines
subroutine, public	optimize_basis_init_read_input (opt_bas, root_section, para_env, quiet_output, embedded_training)
	initialize all parts of the optimization type and read input settings
subroutine, public	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	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.
subroutine, public	write_basis (basis, element, unit_nr)
	Write a basis set file which can be used from CP2K.

Function/Subroutine Documentation

◆ optimize_basis_init_read_input()

subroutine, public optimize_basis_utils::optimize_basis_init_read_input	(	type(basis_optimization_type)	opt_bas,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	quiet_output,
		logical, intent(in), optional	embedded_training )

initialize all parts of the optimization type and read input settings

Parameters

Definition at line 63 of file optimize_basis_utils.F.

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subroutine, public optimize_basis_utils::get_set_and_basis_id	(	integer	calc_id,
		type(basis_optimization_type)	opt_bas,
		integer	set_id,
		integer	bas_id )

returns a mapping from the calculation id to the trainings set id and basis combination id

Parameters

Definition at line 295 of file optimize_basis_utils.F.

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subroutine, public optimize_basis_utils::update_derived_basis_sets	(	type(basis_optimization_type)	opt_bas,
		logical	write_it,
		character(len=default_path_length)	output_file,
		type(mp_para_env_type), pointer	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.

Parameters

Definition at line 417 of file optimize_basis_utils.F.

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subroutine, public optimize_basis_utils::write_basis	(	type(flex_basis_type)	basis,
		character(len=default_string_length)	element,
		integer	unit_nr )

Write a basis set file which can be used from CP2K.

Parameters

Definition at line 545 of file optimize_basis_utils.F.

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