qs_outer_scf.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_outer_scf
	Routines for performing an outer scf loop.

Functions/Subroutines
integer function, public	qs_outer_scf::outer_loop_variables_count (scf_control, cdft_control)
	returns the number of variables that is employed in the outer loop. with a CDFT constraint this value is returned by the cdft_control type
subroutine, public	qs_outer_scf::outer_loop_gradient (qs_env, scf_env)
	computes the gradient wrt to the outer loop variables
subroutine, public	qs_outer_scf::outer_loop_optimize (scf_env, scf_control)
	optimizes the parameters of the outer_scf
subroutine, public	qs_outer_scf::outer_loop_update_qs_env (qs_env, scf_env)
	propagates the updated variables to wherever they need to be set in qs_env
subroutine, public	qs_outer_scf::outer_loop_extrapolate (qs_env)
	uses the outer_scf_history to extrapolate new values for the variables and updates their value in qs_env accordingly
subroutine, public	qs_outer_scf::outer_loop_switch (scf_env, scf_control, cdft_control, dir)
	switch between two outer_scf envs stored in cdft_control
subroutine, public	qs_outer_scf::outer_loop_purge_history (qs_env)
	purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored in qs_control