qs_density_mixing_types Namespace Reference

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

Classes
struct	cp_1d_z_p_type
struct	mixing_storage_type
Functions
subroutine, public	mixing_storage_create (mixing_store, mixing_section, mixing_method, ecut, error)
	creates a mixing_storage
subroutine, public	mixing_storage_release (mixing_store, error)
	releases a mixing_storage
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'qs_density_mixing_types'
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	broyden_mixing_new_nr = 5
INTEGER, parameter, public	multisecant_mixing_nr = 6

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Detailed Description

module that contains the definitions of the scf types

History

02.2003 created [fawzi]

Author:

fawzi

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Function Documentation

subroutine,public qs_density_mixing_types::mixing_storage_create	(	TYPE(mixing_storage_type),pointer	mixing_store,
		TYPE(section_vals_type),pointer	mixing_section,
		INTEGER,intent(in)	mixing_method,
		REAL(dp),intent(in)	ecut,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a mixing_storage

History

05.2009 created [MI]

Author:

[MI]

Definition at line 71 of file qs_density_mixing_types.f90.

References broyden_mixing_new_nr, broyden_mixing_nr, CPPostconditionNoFail, qs_util::exp_radius(), gspace_mixing_nr, multisecant_mixing_nr, and pulay_mixing_nr.

Referenced by qs_scf::scf().

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subroutine,public qs_density_mixing_types::mixing_storage_release	(	TYPE(mixing_storage_type),pointer	mixing_store,
		TYPE(cp_error_type),intent(inout)	error
	)

releases a mixing_storage

History

05.2009 created [MI]

Author:

[MI]

Definition at line 176 of file qs_density_mixing_types.f90.

References CPPostconditionNoFail, and CPPreconditionNoFail.

Referenced by qs_scf::scf(), and xas_env_types::xas_env_release().

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Variable Documentation

INTEGER,parameter,public qs_density_mixing_types::broyden_mixing_new_nr = 5

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by qs_gspace_mixing::gspace_mixing(), qs_gspace_mixing::mixing_allocate(), qs_gspace_mixing::mixing_init(), mixing_storage_create(), qs_scf::scf_env_do_scf(), and xas_tp_scf::xas_do_tp_scf().

INTEGER,parameter,public qs_density_mixing_types::broyden_mixing_nr = 4

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by mixing_storage_create(), and qs_scf::scf_env_do_scf().

LOGICAL,parameter,private qs_density_mixing_types::debug_this_module = .TRUE.

Definition at line 24 of file qs_density_mixing_types.f90.

INTEGER,parameter,public qs_density_mixing_types::direct_mixing_nr = 1

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by qs_scf_types::diag_subspace_env_create(), qs_scf_diagonalization::do_scf_diag_subspace(), qs_scf::scf(), qs_scf::scf_env_do_scf(), and xas_methods::xas().

INTEGER,parameter,public qs_density_mixing_types::gspace_mixing_nr = 2

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by mixing_storage_create(), and qs_scf::scf_env_do_scf().

CHARACTER(len=*),parameter,private qs_density_mixing_types::moduleN = 'qs_density_mixing_types'

Definition at line 26 of file qs_density_mixing_types.f90.

INTEGER,parameter,public qs_density_mixing_types::multisecant_mixing_nr = 6

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by mixing_storage_create(), and qs_scf::scf_env_do_scf().

INTEGER,parameter,public qs_density_mixing_types::no_mixing_nr = 0

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by qs_scf::scf(), and qs_scf::scf_env_do_scf().

INTEGER,parameter,public qs_density_mixing_types::pulay_mixing_nr = 3

Definition at line 28 of file qs_density_mixing_types.f90.

Referenced by mixing_storage_create(), and qs_scf::scf_env_do_scf().