qs_scf_post_gpw.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_post_gpw
	Does all kind of post scf calculations for GPW/GAPW.

Functions/Subroutines
subroutine, public	qs_scf_post_gpw::scf_post_calculation_gpw (qs_env, wf_type, do_mp2)
	collects possible post - scf calculations and prints info / computes properties.
subroutine, public	qs_scf_post_gpw::make_lumo_gpw (qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
	Gets the lumos, and eigenvalues for the lumos.
subroutine, public	qs_scf_post_gpw::qs_scf_post_moments (input, logger, qs_env, output_unit)
	Computes and prints electric moments.
subroutine, public	qs_scf_post_gpw::write_mo_dependent_results (qs_env, scf_env)
	Write QS results available if MO's are present (if switched on through the print_keys) Writes only MO dependent results. Split is necessary as ls_scf does not provide MO's.
subroutine, public	qs_scf_post_gpw::write_mo_free_results (qs_env)
	Write QS results always available (if switched on through the print_keys) Can be called from ls_scf.