pao_main.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_main
	Main module for the PAO method.

Functions/Subroutines
subroutine, public	pao_main::pao_init (qs_env, ls_scf_env)
	Initialize the PAO environment.
subroutine, public	pao_main::pao_optimization_start (qs_env, ls_scf_env)
	Start a PAO optimization run.
subroutine, public	pao_main::pao_update (qs_env, ls_scf_env, pao_is_done)
	Called after the SCF optimization, updates the PAO basis.
subroutine, public	pao_main::pao_post_scf (qs_env, ls_scf_env, pao_is_done)
	Calculate PAO forces and store density matrix for future ASPC extrapolations.
subroutine, public	pao_main::pao_optimization_end (ls_scf_env)
	Finish a PAO optimization run.