#include <PKmanagers.h>

Inheritance diagram for psi::pk::PKMgrYoshimine:

Public Member Functions
	PKMgrYoshimine (std::shared_ptr< PSIO > psio, std::shared_ptr< BasisSet > primary, size_t memory, Options &options)
	Constructor. More...

virtual	~PKMgrYoshimine ()
	Destructor. More...

virtual void	prestripe_files ()
	Pre-striping the IWL pre-sorted bucket files. More...

virtual void	prestripe_files_wK ()
	Pre-striping for IWL wK pre-sorted files. More...

virtual void	form_PK ()
	Gather all steps to form PK. More...

virtual void	form_PK_wK ()
	Steps to form the supermatrix for wK. More...

virtual void	allocate_buffers ()
	Allocating the buffers for each thread. More...

virtual void	allocate_buffers_wK ()
	Allocating buffers for wK integrals. More...

virtual void	compute_integrals (bool wK=false)
	Computing the integrals. More...

virtual void	compute_integrals_wK ()
	computing wK integrals More...

virtual void	write ()
	Writing of the last partially filled buffers. More...

virtual void	write_wK ()
	Writing of the last partially filled buffers for wK. More...

void	sort_ints (bool wK=false)
	Reading and sorting integrals to generate PK file. More...

void	sort_ints_wK ()
	Reading and sorting wK integrals for PK file. More...

void	close_iwl_buckets ()
	Close the IWL bucket files. More...

void	close_iwl_buckets_wK ()
	Close the IWL bucket file for wK. More...

void	generate_J_PK (double *twoel_ints, size_t max_size)
	Generate the J PK supermatrix from IWL integrals. More...

void	generate_K_PK (double *twoel_ints, size_t max_size)
	Generate the K PK supermatrix from IWL integrals. More...

void	generate_wK_PK (double *twoel_ints, size_t max_size)
	Generate the wK PK supermatrix from IWL integrals. More...

Public Member Functions inherited from psi::pk::PKMgrDisk
	PKMgrDisk (std::shared_ptr< PSIO > psio, std::shared_ptr< BasisSet > primary, size_t memory, Options &options)
	Constructor for PKMgrDisk. More...

virtual	~PKMgrDisk ()
	Destructor for PKMgrDisk, does nothing. More...

void	set_writing (bool tmp)
	Setter/Getter functions. More...

bool	writing () const

int	pk_file () const

std::vector< size_t > &	batch_ind_min ()

std::vector< size_t > &	batch_ind_max ()

std::vector< size_t > &	batch_pq_min ()

std::vector< size_t > &	batch_pq_max ()

std::vector< int > &	batch_for_pq ()

std::shared_ptr< AIOHandler >	AIO () const

std::shared_ptr< PSIO >	psio () const

virtual void	finalize_PK ()
	Finalize the PK file formation. More...

virtual void	initialize ()
	Initialize sequence for Disk algorithms. More...

virtual void	initialize_wK ()

virtual void	prepare_JK (std::vector< SharedMatrix > D, std::vector< SharedMatrix > Cl, std::vector< SharedMatrix > Cr)
	Prepare the JK formation for disk algorithms. More...

void	batch_sizing ()
	Determining the batch sizes. More...

virtual void	print_batches ()
	Printing out the batches. More...

void	open_PK_file ()
	Opening the PK file. More...

virtual void	close_PK_file (bool keep)
	Closing the files. More...

virtual void	form_J (std::vector< SharedMatrix > J, std::string exch="", std::vector< SharedMatrix > K=std::vector< SharedMatrix >())
	Form J from PK supermatrix, shared_ptr() initialized to null. More...

virtual void	finalize_JK ()
	Finalize JK matrix formation. More...

Public Member Functions inherited from psi::pk::PKManager
	PKManager (std::shared_ptr< BasisSet > primary, size_t memory, Options &options)
	Base constructor. More...

virtual	~PKManager ()
	Base destructor, does nothing. More...

bool	do_wk () const
	Accessor functions for simple data. More...

double	omega () const

double	cutoff () const

int	nthreads () const

int	nbf () const

std::shared_ptr< ERISieve >	sieve () const

size_t	pk_pairs () const

size_t	pk_size () const

size_t	ntasks () const

size_t	memory () const

SharedPKWrkr	buffer (int i) const

double *	D_glob_vecs (int i) const

double *	JK_glob_vecs (int i) const

std::shared_ptr< BasisSet >	primary () const

bool	is_sym (int i) const

bool	all_sym () const

SharedMatrix	original_D (int N) const

SharedPKWrkr	get_buffer ()
	Accessor that returns buffer corresponding to current thread. More...

void	set_ntasks (size_t tmp)

virtual void	print_batches_wK ()
	Some printing for wK integrals;. More...

void	integrals_buffering (const double *buffer, size_t P, size_t Q, size_t R, size_t S)
	Store the computed integrals in the appropriate buffers. More...

void	integrals_buffering_wK (const double *buffer, size_t P, size_t Q, size_t R, size_t S)
	Store the computed wK integrals in the appropriate buffers. More...

void	form_D_vec (std::vector< SharedMatrix > D, std::vector< SharedMatrix > Cl, std::vector< SharedMatrix > Cr)

void	make_J_vec (std::vector< SharedMatrix > J)
	Preparing triangular vector for J/K. More...

void	get_results (std::vector< SharedMatrix > J, std::string exch)
	Extracting results from vectors to matrix. More...

void	form_K (std::vector< SharedMatrix > K)
	Forming K. More...

virtual void	form_wK (std::vector< SharedMatrix > wK)
	Forming wK. More...

void	finalize_D ()
	Finalize and delete the density matrix vectors. More...

Private Attributes
int	iwl_file_J_
	Files of pre-sorted IWL integral buckets. More...

int	iwl_file_K_

int	iwl_file_wK_

size_t	ints_per_buf_
	Number of integrals per buckets. More...

size_t	iwl_int_size_
	Total size of one IWL buffer on disk in bytes. More...

Additional Inherited Members
Static Public Member Functions inherited from psi::pk::PKManager
static std::shared_ptr< PKManager >	build_PKManager (std::shared_ptr< PSIO > psio, std::shared_ptr< BasisSet > primary, size_t memory, Options &options, bool dowK, double omega_in=0)
	build_PKManager Static instance constructor, used to get a proper instance of PKManager through automatic selection and options provided More...

Protected Member Functions inherited from psi::pk::PKManager
void	fill_buffer (SharedPKWrkr tmp)
	Setter objects for internal data. More...

Detailed Description

Yoshimine sorting algoritm: the integrals are divided in N batches that can individually fit in memory. Then, all integrals are computed only once, and sorted in N little buffers, one for each batch. As soon as a buffer is full, it gets dumped onto one of N temporary files on disk in IWL format.

Once all integrals are computed and pre-sorted in the N IWL files, each file is read and its integrals sorted, then written onto the PK files.

This routine takes advantage of OMP parallelization, then each thread has N little buffers. All disk writing is handled by a dedicated thread generated by AIOHandler

Constructor & Destructor Documentation

psi::pk::PKMgrYoshimine::PKMgrYoshimine	(	std::shared_ptr< PSIO >	psio,
		std::shared_ptr< BasisSet >	primary,
		size_t	memory,
		Options &	options
	)

Constructor.

virtual psi::pk::PKMgrYoshimine::~PKMgrYoshimine ( )

inlinevirtual

Destructor.

Member Function Documentation

void psi::pk::PKMgrYoshimine::allocate_buffers ( )

virtual

Allocating the buffers for each thread.

Implements psi::pk::PKManager.

void psi::pk::PKMgrYoshimine::allocate_buffers_wK ( )

virtual

Allocating buffers for wK integrals.

Implements psi::pk::PKMgrDisk.

void psi::pk::PKMgrYoshimine::close_iwl_buckets ( )

Close the IWL bucket files.

void psi::pk::PKMgrYoshimine::close_iwl_buckets_wK ( )

Close the IWL bucket file for wK.

void psi::pk::PKMgrYoshimine::compute_integrals ( bool wK = false )

virtual

Computing the integrals.

Reimplemented from psi::pk::PKManager.

void psi::pk::PKMgrYoshimine::compute_integrals_wK ( )

virtual

computing wK integrals

Reimplemented from psi::pk::PKManager.

void psi::pk::PKMgrYoshimine::form_PK ( )

virtual

Gather all steps to form PK.

Implements psi::pk::PKManager.

void psi::pk::PKMgrYoshimine::form_PK_wK ( )

virtual

Steps to form the supermatrix for wK.

Implements psi::pk::PKManager.

void psi::pk::PKMgrYoshimine::generate_J_PK	(	double *	twoel_ints,
		size_t	max_size
	)

Generate the J PK supermatrix from IWL integrals.

void psi::pk::PKMgrYoshimine::generate_K_PK	(	double *	twoel_ints,
		size_t	max_size
	)

Generate the K PK supermatrix from IWL integrals.

void psi::pk::PKMgrYoshimine::generate_wK_PK	(	double *	twoel_ints,
		size_t	max_size
	)

Generate the wK PK supermatrix from IWL integrals.

void psi::pk::PKMgrYoshimine::prestripe_files ( )

virtual

Pre-striping the IWL pre-sorted bucket files.

Implements psi::pk::PKMgrDisk.

void psi::pk::PKMgrYoshimine::prestripe_files_wK ( )

virtual

Pre-striping for IWL wK pre-sorted files.

Implements psi::pk::PKMgrDisk.

void psi::pk::PKMgrYoshimine::sort_ints ( bool wK = false )

Reading and sorting integrals to generate PK file.

void psi::pk::PKMgrYoshimine::sort_ints_wK ( )

Reading and sorting wK integrals for PK file.

void psi::pk::PKMgrYoshimine::write ( )

virtual

Writing of the last partially filled buffers.

Reimplemented from psi::pk::PKMgrDisk.

void psi::pk::PKMgrYoshimine::write_wK ( )

virtual

Writing of the last partially filled buffers for wK.

Reimplemented from psi::pk::PKMgrDisk.

Member Data Documentation

size_t psi::pk::PKMgrYoshimine::ints_per_buf_

private

Number of integrals per buckets.

int psi::pk::PKMgrYoshimine::iwl_file_J_

private

Files of pre-sorted IWL integral buckets.

int psi::pk::PKMgrYoshimine::iwl_file_K_

private

int psi::pk::PKMgrYoshimine::iwl_file_wK_

private

size_t psi::pk::PKMgrYoshimine::iwl_int_size_

private

Total size of one IWL buffer on disk in bytes.

The documentation for this class was generated from the following files:

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation