qs_scf.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf
	Routines for the Quickstep SCF run.

Functions/Subroutines
subroutine, public	qs_scf::scf (qs_env, has_converged, total_scf_steps)
	perform an scf procedure in the given qs_env
subroutine, public	qs_scf::scf_env_do_scf (scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
	perform an scf loop
subroutine, public	qs_scf::init_scf_loop (scf_env, qs_env, scf_section)
	inits those objects needed if you want to restart the scf with, say only a new initial guess, or different density functional or ... this will happen just before the scf loop starts
subroutine, public	qs_scf::scf_env_cleanup (scf_env)
	perform cleanup operations (like releasing temporary storage) at the end of the scf
subroutine, public	qs_scf::cdft_scf (qs_env, should_stop)
	perform a CDFT scf procedure in the given qs_env