admm_types Namespace Reference

Types and set/get functions for auxiliary denisty matrix methods. More...

Classes
struct	eigvals_type
struct	eigvals_p_type
struct	admm_block
struct	admm_type
	stores some data used in wavefunction fitting More...
Functions
subroutine, public	admm_env_create (mos, mos_aux_fit, para_env, admm_env, error)
	creates ADDE environment, initializes the basic types
subroutine, public	admm_env_release (admm_env, error)
	releases the ADMM environment, cleans up all types
subroutine, public	admm_create_block_list (admm_block_section, admm_env, natom, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'admm_types'

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Detailed Description

Types and set/get functions for auxiliary denisty matrix methods.

History

05.2008 created [Manuel Guidon]

Author:

Manuel Guidon

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Function Documentation

subroutine,public admm_types::admm_create_block_list	(	TYPE(section_vals_type),pointer	admm_block_section,
		TYPE(admm_type),pointer	admm_env,
		INTEGER	natom,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 469 of file admm_types.f90.

References CPPostcondition, and input_section_types::section_vals_get().

Referenced by admm_methods::admm_fit_mo_coeffs().

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subroutine,public admm_types::admm_env_create	(	TYPE(mo_set_p_type),dimension(:),pointer	mos,
		TYPE(mo_set_p_type),dimension(:),pointer	mos_aux_fit,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(admm_type),pointer	admm_env,
		TYPE(cp_error_type),intent(inout)	error
	)

creates ADDE environment, initializes the basic types

Parameters:

mos	the MO's of the orbital basis set
mos_aux_fit	the MO's of the auxiliary fitting basis set
para_env	The parallel env
admm_env	The ADMM env
para_env	The parallel env
error

History

05.2008 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 154 of file admm_types.f90.

References cp_fm_types::cp_fm_create(), cp_fm_struct::cp_fm_struct_create(), CPPostcondition, qs_mo_types::get_mo_set(), and bibliography::Guidon2010.

Referenced by optbas_fenv_manipulation::create_opt_admm_env(), rtp_admm_methods::rtp_admm_fit_mo_coeffs(), and rtp_admm_methods::rtp_fit_mo_coeffs_none().

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subroutine,public admm_types::admm_env_release	(	TYPE(admm_type),pointer	admm_env,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the ADMM environment, cleans up all types

Parameters:

admm_env	The ADMM env
error

History

05.2008 created [Manuel Guidon]

Author:

Manuel Guidon

Definition at line 349 of file admm_types.f90.

References CPPostcondition, and input_constants::do_admm_block_density_matrix.

Referenced by qs_environment_types::qs_env_release().

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Variable Documentation

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

Definition at line 42 of file admm_types.f90.