qs_scf_types Module Reference

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

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

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

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

Detailed Description

module that contains the definitions of the scf types

History

02.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

scf_env_create()

subroutine, public qs_scf_types::scf_env_create

(

type(qs_scf_env_type), intent(out)

scf_env

)

allocates and initialize an scf_env

Parameters

scf_env

the scf env to initialize

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 135 of file qs_scf_types.F.

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scf_env_did_change()

subroutine, public qs_scf_types::scf_env_did_change

(

type(qs_scf_env_type), intent(inout)

scf_env

)

function to be called to inform the scf_env about changes

Parameters

scf_env

the scf env to inform

History

03.2003 created [fawzi]

Author

fawzi

Definition at line 205 of file qs_scf_types.F.

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scf_env_release()

subroutine, public qs_scf_types::scf_env_release

(

type(qs_scf_env_type), intent(inout)

scf_env

)

releases an scf_env (see doc/ReferenceCounting.html)

Parameters

scf_env

the environment to release

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 233 of file qs_scf_types.F.

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krylov_space_create()

subroutine, public qs_scf_types::krylov_space_create	(	type(krylov_space_type), pointer	krylov_space,
		type(section_vals_type), pointer	scf_section
	)

creates krylov space

Parameters

krylov_space	...
scf_section	...

History

05.2009 created [MI]

Author

[MI]

Definition at line 377 of file qs_scf_types.F.

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diag_subspace_env_create()

subroutine, public qs_scf_types::diag_subspace_env_create	(	type(subspace_env_type), pointer	subspace_env,
		type(section_vals_type), pointer	scf_section,
		real(dp), intent(in)	ecut
	)

creates subspace-rotation environment

Parameters

subspace_env	...
scf_section	...
ecut	...

History

09.2009 created [MI]

Author

[MI]

Definition at line 472 of file qs_scf_types.F.

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Variable Documentation

general_diag_method_nr

integer, parameter, public qs_scf_types::general_diag_method_nr = 1

Definition at line 51 of file qs_scf_types.F.

special_diag_method_nr

integer, parameter, public qs_scf_types::special_diag_method_nr = 2

Definition at line 51 of file qs_scf_types.F.

ot_diag_method_nr

integer, parameter, public qs_scf_types::ot_diag_method_nr = 3

Definition at line 51 of file qs_scf_types.F.

block_krylov_diag_method_nr

integer, parameter, public qs_scf_types::block_krylov_diag_method_nr = 4

Definition at line 51 of file qs_scf_types.F.

block_davidson_diag_method_nr

integer, parameter, public qs_scf_types::block_davidson_diag_method_nr = 5

Definition at line 51 of file qs_scf_types.F.

ot_method_nr

integer, parameter, public qs_scf_types::ot_method_nr = 10

Definition at line 51 of file qs_scf_types.F.

filter_matrix_diag_method_nr

integer, parameter, public qs_scf_types::filter_matrix_diag_method_nr = 20

Definition at line 51 of file qs_scf_types.F.

smeagol_method_nr

integer, parameter, public qs_scf_types::smeagol_method_nr = 41

Definition at line 51 of file qs_scf_types.F.