qs_density_mixing_types Module Reference

module that contains the definitions of the scf types More...

Functions/Subroutines
subroutine, public	mixing_storage_create (mixing_store, mixing_section, mixing_method, ecut)
	creates a mixing_storage More...
subroutine, public	mixing_storage_release (mixing_store)
	releases a mixing_storage More...
subroutine, public	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. More...

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

Detailed Description

module that contains the definitions of the scf types

History

02.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

mixing_storage_create()

subroutine, public qs_density_mixing_types::mixing_storage_create	(	type(mixing_storage_type), intent(out)	mixing_store,
		type(section_vals_type), pointer	mixing_section,
		integer, intent(in)	mixing_method,
		real(dp), intent(in)	ecut
	)

creates a mixing_storage

Parameters

mixing_store	...
mixing_section	...
mixing_method	...
ecut	...

History

05.2009 created [MI]

Author

[MI]

Definition at line 106 of file qs_density_mixing_types.F.

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mixing_storage_release()

subroutine, public qs_density_mixing_types::mixing_storage_release

(

type(mixing_storage_type), intent(inout)

mixing_store

)

releases a mixing_storage

Parameters

mixing_store

...

History

05.2009 created [MI]

Author

[MI]

Definition at line 204 of file qs_density_mixing_types.F.

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create_mixing_section()

subroutine, public qs_density_mixing_types::create_mixing_section	(	type(section_type), pointer	section,
		logical, intent(in), optional	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.

Parameters

section	...
ls_scf	...

Date

20.02.2009

History

02.2015 moved here from input_cp2k_dft.F, modified for use in LS SCF [Patrick Seewald]

Author

MI

Version

1.0

Definition at line 435 of file qs_density_mixing_types.F.

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Variable Documentation

no_mixing_nr

integer, parameter, public qs_density_mixing_types::no_mixing_nr = 0

Definition at line 45 of file qs_density_mixing_types.F.

direct_mixing_nr

integer, parameter, public qs_density_mixing_types::direct_mixing_nr = 1

Definition at line 45 of file qs_density_mixing_types.F.

gspace_mixing_nr

integer, parameter, public qs_density_mixing_types::gspace_mixing_nr = 2

Definition at line 45 of file qs_density_mixing_types.F.

pulay_mixing_nr

integer, parameter, public qs_density_mixing_types::pulay_mixing_nr = 3

Definition at line 45 of file qs_density_mixing_types.F.

broyden_mixing_nr

integer, parameter, public qs_density_mixing_types::broyden_mixing_nr = 4

Definition at line 45 of file qs_density_mixing_types.F.

multisecant_mixing_nr

integer, parameter, public qs_density_mixing_types::multisecant_mixing_nr = 6

Definition at line 45 of file qs_density_mixing_types.F.