qs_scf_types.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	qs_scf_types::krylov_space_type
	wrapper for temporary and cached objects used in the scf iteration More...
type	qs_scf_types::subspace_env_type
type	qs_scf_types::qs_scf_env_type

Modules
module	qs_scf_types
	module that contains the definitions of the scf types

Functions/Subroutines
subroutine, public	qs_scf_types::scf_env_create (scf_env)
	allocates and initialize an scf_env
subroutine, public	qs_scf_types::scf_env_did_change (scf_env)
	function to be called to inform the scf_env about changes
subroutine, public	qs_scf_types::scf_env_release (scf_env)
	releases an scf_env (see doc/ReferenceCounting.html)
subroutine, public	qs_scf_types::krylov_space_create (krylov_space, scf_section)
	creates krylov space
subroutine, public	qs_scf_types::diag_subspace_env_create (subspace_env, scf_section, ecut)
	creates subspace-rotation environment

Variables
integer, parameter, public	qs_scf_types::general_diag_method_nr = 1
integer, parameter, public	qs_scf_types::special_diag_method_nr = 2
integer, parameter, public	qs_scf_types::ot_diag_method_nr = 3
integer, parameter, public	qs_scf_types::block_krylov_diag_method_nr = 4
integer, parameter, public	qs_scf_types::block_davidson_diag_method_nr = 5
integer, parameter, public	qs_scf_types::ot_method_nr = 10
integer, parameter, public	qs_scf_types::filter_matrix_diag_method_nr = 20
integer, parameter, public	qs_scf_types::smeagol_method_nr = 41