admm_types Module Reference

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

Data Types
type	admm_gapw_r3d_rs_type
	A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation. More...
type	admm_type
	stores some data used in wavefunction fitting More...

Functions/Subroutines
subroutine, public	admm_env_create (admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
	creates ADMM environment, initializes the basic types
subroutine, public	admm_env_release (admm_env)
	releases the ADMM environment, cleans up all types
subroutine, public	get_admm_env (admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
	Get routine for the ADMM env.
subroutine, public	set_admm_env (admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
	Set routine for the ADMM env.

Detailed Description

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

History

05.2008 created [Manuel Guidon] 12.2019 Made GAPW compatiblae [Augustin Bussy]

Author

Manuel Guidon

Function/Subroutine Documentation

admm_env_create()

subroutine, public admm_types::admm_env_create	(	type(admm_type), pointer	admm_env,
		type(admm_control_type), pointer	admm_control,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(mp_para_env_type), pointer	para_env,
		integer, intent(in)	natoms,
		integer, intent(in)	nao_aux_fit,
		type(cp_blacs_env_type), optional, pointer	blacs_env_ext
	)

creates ADMM environment, initializes the basic types

Parameters

admm_env	The ADMM env
admm_control	...
mos	the MO's of the orbital basis set
para_env	The parallel env
natoms	...
nao_aux_fit	...
blacs_env_ext	...

History

05.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 219 of file admm_types.F.

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admm_env_release()

subroutine, public admm_types::admm_env_release

(

type(admm_type), pointer

admm_env

)

releases the ADMM environment, cleans up all types

Parameters

admm_env

The ADMM env

History

05.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 425 of file admm_types.F.

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get_admm_env()

subroutine, public admm_types::get_admm_env	(	type(admm_type), intent(in), pointer	admm_env,
		type(cp_fm_type), dimension(:), optional, pointer	mo_derivs_aux_fit,
		type(mo_set_type), dimension(:), optional, pointer	mos_aux_fit,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit_asymm,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit_vs_orb,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_aux_fit,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_aux_fit_kp,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_aux_fit_vs_orb,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_aux_fit_vs_orb_kp,
		type(task_list_type), optional, pointer	task_list_aux_fit,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_kp,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_dft,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_hfx,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_dft_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_hfx_kp,
		type(qs_rho_type), optional, pointer	rho_aux_fit,
		type(qs_rho_type), optional, pointer	rho_aux_fit_buffer,
		type(admm_dm_type), optional, pointer	admm_dm
	)

Get routine for the ADMM env.

Parameters

admm_env	...
mo_derivs_aux_fit	...
mos_aux_fit	...
sab_aux_fit	...
sab_aux_fit_asymm	...
sab_aux_fit_vs_orb	...
matrix_s_aux_fit	...
matrix_s_aux_fit_kp	...
matrix_s_aux_fit_vs_orb	...
matrix_s_aux_fit_vs_orb_kp	...
task_list_aux_fit	...
matrix_ks_aux_fit	...
matrix_ks_aux_fit_kp	...
matrix_ks_aux_fit_im	...
matrix_ks_aux_fit_dft	...
matrix_ks_aux_fit_hfx	...
matrix_ks_aux_fit_dft_kp	...
matrix_ks_aux_fit_hfx_kp	...
rho_aux_fit	...
rho_aux_fit_buffer	...
admm_dm	...

Definition at line 588 of file admm_types.F.

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set_admm_env()

subroutine, public admm_types::set_admm_env	(	type(admm_type), intent(inout), pointer	admm_env,
		type(cp_fm_type), dimension(:), optional, pointer	mo_derivs_aux_fit,
		type(mo_set_type), dimension(:), optional, pointer	mos_aux_fit,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit_asymm,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_aux_fit_vs_orb,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_aux_fit,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_aux_fit_kp,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_aux_fit_vs_orb,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_aux_fit_vs_orb_kp,
		type(task_list_type), optional, pointer	task_list_aux_fit,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_kp,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_dft,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_aux_fit_hfx,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_dft_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_aux_fit_hfx_kp,
		type(qs_rho_type), optional, pointer	rho_aux_fit,
		type(qs_rho_type), optional, pointer	rho_aux_fit_buffer,
		type(admm_dm_type), optional, pointer	admm_dm
	)

Set routine for the ADMM env.

Parameters

admm_env	...
mo_derivs_aux_fit	...
mos_aux_fit	...
sab_aux_fit	...
sab_aux_fit_asymm	...
sab_aux_fit_vs_orb	...
matrix_s_aux_fit	...
matrix_s_aux_fit_kp	...
matrix_s_aux_fit_vs_orb	...
matrix_s_aux_fit_vs_orb_kp	...
task_list_aux_fit	...
matrix_ks_aux_fit	...
matrix_ks_aux_fit_kp	...
matrix_ks_aux_fit_im	...
matrix_ks_aux_fit_dft	...
matrix_ks_aux_fit_hfx	...
matrix_ks_aux_fit_dft_kp	...
matrix_ks_aux_fit_hfx_kp	...
rho_aux_fit	...
rho_aux_fit_buffer	...
admm_dm	...

Definition at line 672 of file admm_types.F.

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