Automatic screening of frontier-orbital basis optimizations. More...

Functions/Subroutines
subroutine, public	run_frontier_orbital_screening (input_declaration, section, para_env, globenv, frontier_screening_section, optimize_basis_driver)
	Run serial frontier-orbital optimizations and evaluate their HOMO-LUMO gaps with new SCFs.

Detailed Description

Automatic screening of frontier-orbital basis optimizations.

Function/Subroutine Documentation

subroutine, public optbas_frontier_orbital_screening::run_frontier_orbital_screening	(	type(section_type), pointer	input_declaration,
		type(section_vals_type), pointer	section,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	frontier_screening_section,
		procedure(basis_optimization_driver)	optimize_basis_driver )

Run serial frontier-orbital optimizations and evaluate their HOMO-LUMO gaps with new SCFs.

Parameters

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