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qs_scf_types Module Reference

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

Data Types

type  krylov_settings_type
 wrapper for temporary and cached objects used in the scf iteration More...
type  krylov_workspace_type
 Workspace and convergence statistics of the real-Lanczos Gamma refinement. The k-point drivers never allocate this type: their complex kernel takes a caller-owned workspace. More...
type  subspace_env_type
type  qs_scf_env_type

Functions/Subroutines

subroutine, public scf_env_release_ot_operators (scf_env)
 Drop k-point OT operator caches before their pools or layout can change.
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_settings_create (krylov_settings, scf_section)
 creates the Krylov solver settings
subroutine, public krylov_workspace_release (krylov_space)
 releases the real-Lanczos workspace
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_release_ot_operators()

subroutine, public qs_scf_types::scf_env_release_ot_operators ( type(qs_scf_env_type), intent(inout) scf_env)

Drop k-point OT operator caches before their pools or layout can change.

Parameters
scf_envSCF environment owning the operator context

Definition at line 168 of file qs_scf_types.F.

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◆ 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_envthe scf env to initialize
History
02.2003 created [fawzi]
Author
fawzi

Definition at line 185 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_envthe scf env to inform
History
03.2003 created [fawzi]
Author
fawzi

Definition at line 262 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_envthe environment to release
History
02.2003 created [fawzi]
Author
fawzi

Definition at line 296 of file qs_scf_types.F.

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◆ krylov_settings_create()

subroutine, public qs_scf_types::krylov_settings_create ( type(krylov_settings_type), pointer krylov_settings,
type(section_vals_type), pointer scf_section )

creates the Krylov solver settings

Parameters
krylov_settingsreturned settings object
scf_section...

Definition at line 448 of file qs_scf_types.F.

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◆ krylov_workspace_release()

subroutine, public qs_scf_types::krylov_workspace_release ( type(krylov_workspace_type), pointer krylov_space)

releases the real-Lanczos workspace

Parameters
krylov_space...
History
05.2009 created [MI]
Author
[MI]

Definition at line 480 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 551 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 56 of file qs_scf_types.F.

◆ special_diag_method_nr

integer, parameter, public qs_scf_types::special_diag_method_nr = 2

Definition at line 56 of file qs_scf_types.F.

◆ ot_diag_method_nr

integer, parameter, public qs_scf_types::ot_diag_method_nr = 3

Definition at line 56 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 56 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 56 of file qs_scf_types.F.

◆ ot_method_nr

integer, parameter, public qs_scf_types::ot_method_nr = 10

Definition at line 56 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 56 of file qs_scf_types.F.

◆ smeagol_method_nr

integer, parameter, public qs_scf_types::smeagol_method_nr = 41

Definition at line 56 of file qs_scf_types.F.