qs_density_mixing_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_density_mixing_types::cp_1d_z_p_type
type	qs_density_mixing_types::mixing_storage_type

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

Functions/Subroutines
subroutine, public	qs_density_mixing_types::mixing_storage_create (mixing_store, mixing_section, mixing_method, ecut)
	creates a mixing_storage
subroutine, public	qs_density_mixing_types::mixing_storage_release (mixing_store)
	releases a mixing_storage
subroutine, public	qs_density_mixing_types::create_mixing_section (section, ls_scf)
	Create CP2K input section for the mixing of the density matrix to be used only with diagonalization methods, i.e. not with OT.

Variables
integer, parameter, public	qs_density_mixing_types::no_mixing_nr = 0
integer, parameter, public	qs_density_mixing_types::direct_mixing_nr = 1
integer, parameter, public	qs_density_mixing_types::gspace_mixing_nr = 2
integer, parameter, public	qs_density_mixing_types::pulay_mixing_nr = 3
integer, parameter, public	qs_density_mixing_types::broyden_mixing_nr = 4
integer, parameter, public	qs_density_mixing_types::multisecant_mixing_nr = 6