qs_matrix_pools Module Reference

wrapper for the pools of matrixes More...

Data Types
type	qs_matrix_pools_type
	container for the pools of matrixes used by qs More...

Functions/Subroutines
subroutine, public	mpools_retain (mpools)
	retains the given qs_matrix_pools_type
subroutine, public	mpools_release (mpools)
	releases the given mpools
subroutine, public	mpools_get (mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
	returns various attributes of the mpools (notably the pools contained in it)
subroutine, public	mpools_create (mpools)
	creates a mpools
subroutine, public	mpools_rebuild_fm_pools (mpools, mos, blacs_env, para_env, nmosub)
	rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes

Detailed Description

wrapper for the pools of matrixes

History

05.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

mpools_retain()

subroutine, public qs_matrix_pools::mpools_retain

(

type(qs_matrix_pools_type), pointer

mpools

)

retains the given qs_matrix_pools_type

Parameters

mpools

the matrix pools type to retain

History

04.2003 created [fawzi]

Author

fawzi

Definition at line 83 of file qs_matrix_pools.F.

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mpools_release()

subroutine, public qs_matrix_pools::mpools_release

(

type(qs_matrix_pools_type), pointer

mpools

)

releases the given mpools

Parameters

mpools

the matrix pools type to retain

History

04.2003 created [fawzi]

Author

fawzi

Definition at line 98 of file qs_matrix_pools.F.

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mpools_get()

subroutine, public qs_matrix_pools::mpools_get	(	type(qs_matrix_pools_type), intent(in)	mpools,
		type(cp_fm_pool_p_type), dimension(:), optional, pointer	ao_mo_fm_pools,
		type(cp_fm_pool_p_type), dimension(:), optional, pointer	ao_ao_fm_pools,
		type(cp_fm_pool_p_type), dimension(:), optional, pointer	mo_mo_fm_pools,
		type(cp_fm_pool_p_type), dimension(:), optional, pointer	ao_mosub_fm_pools,
		type(cp_fm_pool_p_type), dimension(:), optional, pointer	mosub_mosub_fm_pools,
		type(cp_fm_pool_type), optional, pointer	maxao_maxmo_fm_pool,
		type(cp_fm_pool_type), optional, pointer	maxao_maxao_fm_pool,
		type(cp_fm_pool_type), optional, pointer	maxmo_maxmo_fm_pool
	)

returns various attributes of the mpools (notably the pools contained in it)

Parameters

mpools	the matrix pools object you want info about
ao_mo_fm_pools	...
ao_ao_fm_pools	...
mo_mo_fm_pools	...
ao_mosub_fm_pools	...
mosub_mosub_fm_pools	...
maxao_maxmo_fm_pool	...
maxao_maxao_fm_pool	...
maxmo_maxmo_fm_pool	...

History

04.2003 created [fawzi]

Author

fawzi

Definition at line 136 of file qs_matrix_pools.F.

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mpools_create()

subroutine, public qs_matrix_pools::mpools_create

(

type(qs_matrix_pools_type), pointer

mpools

)

creates a mpools

Parameters

mpools

the mpools to create

History

04.2003 created [fawzi]

Author

fawzi

Definition at line 183 of file qs_matrix_pools.F.

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mpools_rebuild_fm_pools()

subroutine, public qs_matrix_pools::mpools_rebuild_fm_pools	(	type(qs_matrix_pools_type), pointer	mpools,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(cp_blacs_env_type), pointer	blacs_env,
		type(mp_para_env_type), pointer	para_env,
		integer, dimension(2), intent(in), optional	nmosub
	)

rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes

Parameters

mpools	the environment where the pools should be rebuilt
mos	the molecular orbitals (qs_envc), must contain up to date nmo and nao
blacs_env	the blacs environment of the full matrixes
para_env	the parallel environment of the matrixes
nmosub	number of the orbitals for the creation of the pools containing only a subset of mos (OPTIONAL)

History

08.2002 created [fawzi] 04.2005 added pools for a subset of mos [MI]

Author

Fawzi Mohamed

Definition at line 207 of file qs_matrix_pools.F.

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