optbas_frontier_orbital_screening.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	optbas_frontier_orbital_screening::basis_optimization_driver
	... More...

Modules
module	optbas_frontier_orbital_screening
	Automatic screening of frontier-orbital basis optimizations.

Functions/Subroutines
subroutine, public	optbas_frontier_orbital_screening::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.