qs_matrix_pools Namespace Reference

wrapper for the pools of matrixes More...

Classes
struct	qs_matrix_pools_type
	container for the pools of matrixes used by qs More...
Functions
subroutine, public	mpools_retain (mpools, error)
	retains the given qs_matrix_pools_type
subroutine, public	mpools_release (mpools, error)
	releases the given mpools
subroutine, public	mpools_set (mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, error)
	sets various attributes of the 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, error)
	returns various attributes of the mpools (notably the pools contained in it)
subroutine, public	mpools_create (mpools, error)
	creates a mpools
subroutine, public	mpools_rebuild_fm_pools (mpools, mos, blacs_env, para_env, nrow_block, ncol_block, nmosub, error)
	rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'qs_matrix_pools'
INTEGER, save, private	last_mpools_id = 0

---

Detailed Description

wrapper for the pools of matrixes

History

05.2003 created [fawzi]

Author:

fawzi

---

Function Documentation

subroutine,public qs_matrix_pools::mpools_create	(	TYPE(qs_matrix_pools_type),pointer	mpools,
		TYPE(cp_error_type),intent(inout)	error
	)

creates a mpools

Parameters:

mpools	the mpools to create
error	variable to control error logging, stopping,... see module cp_error_handling

History

04.2003 created [fawzi]

Author:

fawzi

Definition at line 287 of file qs_matrix_pools.f90.

References CPPostcondition, and last_mpools_id.

Referenced by mp2::mp2_main(), and mpools_rebuild_fm_pools().

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subroutine,public qs_matrix_pools::mpools_get	(	TYPE(qs_matrix_pools_type),pointer	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,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

mpools	the matrix pools object you want info about
error	variable to control error logging, stopping,... see module cp_error_handling see qs_matrix_pools_type attributes

History

04.2003 created [fawzi]

Author:

fawzi

Definition at line 228 of file qs_matrix_pools.f90.

References error.

Referenced by optbas_fenv_manipulation::allocate_mo_sets(), et_coupling::calc_et_coupling(), ep_methods::ep_calc_dc_dr_fdiff(), ep_methods::ep_calc_w_matrix_full(), ep_methods::ep_env_init_low(), qs_tddfpt_eigensolver::iterative_solver(), qs_loc_methods::optimize_loc_pipek(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_env_psi0_changed(), ep_methods::p_env_write_ep_matrix(), qs_p_env_methods::p_op_l1_spin(), qs_p_env_methods::p_postortho(), qs_p_env_methods::p_preortho(), ep_methods::qs_check_i_alloc(), qs_environment_types::qs_env_reorthogonalize_vectors(), rt_propagation_types::rt_prop_create(), rt_propagation::rt_prop_setup(), qs_scf::scf_env_check_i_alloc(), ep_methods::stupid_solve(), qs_tddfpt_types::tddfpt_env_allocate(), qs_wf_history_methods::wfi_extrapolate(), qs_wf_history_methods::wfs_update(), and xas_methods::xas_env_init().

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subroutine,public qs_matrix_pools::mpools_rebuild_fm_pools	(	TYPE(qs_matrix_pools_type),pointer	mpools,
		TYPE(mo_set_p_type),dimension(:),pointer	mos,
		TYPE(cp_blacs_env_type),pointer	blacs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		INTEGER,intent(in)	nrow_block,
		INTEGER,intent(in)	ncol_block,
		INTEGER,dimension(2),intent(in),optional	nmosub,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

mpools	the environement 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
nrow_block	number of rows of a block for for the block cyclic distribution of the elements in parallel
ncol_block	number of cols of a block for for the block cyclic distribution of the elements in parallel
nmosub	number of the orbitals for the creation of the pools containing only a subset of mos (OPTIONAL)
error	variable to control error logging, stopping,... see module cp_error_handling

History

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

Author:

Fawzi Mohamed

Definition at line 331 of file qs_matrix_pools.f90.

References cp_fm_struct::cp_fm_struct_create(), CPPostcondition, error, qs_mo_types::get_mo_set(), mpools_create(), and timings::timeset().

Referenced by qs_environment_methods::qs_env_setup().

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subroutine,public qs_matrix_pools::mpools_release	(	TYPE(qs_matrix_pools_type),pointer	mpools,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the given mpools

Parameters:

mpools	the matrix pools type to retain
error	variable to control error logging, stopping,... see module cp_error_handling

History

04.2003 created [fawzi]

Author:

fawzi

Definition at line 116 of file qs_matrix_pools.f90.

References CPPostconditionNoFail, and CPPreconditionNoFail.

subroutine,public qs_matrix_pools::mpools_retain	(	TYPE(qs_matrix_pools_type),pointer	mpools,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given qs_matrix_pools_type

Parameters:

mpools	the matrix pools type to retain
error	variable to control error logging, stopping,... see module cp_error_handling

History

04.2003 created [fawzi]

Author:

fawzi

Definition at line 89 of file qs_matrix_pools.f90.

References CPPreconditionNoFail.

subroutine,public qs_matrix_pools::mpools_set	(	TYPE(qs_matrix_pools_type),pointer	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_error_type),intent(inout)	error
	)

sets various attributes of the mpools

Parameters:

error

variable to control error logging, stopping,... see module cp_error_handling

History

04.2003 created [fawzi]

Author:

fawzi

Definition at line 156 of file qs_matrix_pools.f90.

References error.

---

Variable Documentation

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

Definition at line 37 of file qs_matrix_pools.f90.

INTEGER,save,private qs_matrix_pools::last_mpools_id = 0

Definition at line 39 of file qs_matrix_pools.f90.

Referenced by mpools_create().

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

Definition at line 38 of file qs_matrix_pools.f90.