DistArray4_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines. More...

#include <math/distarray4/distarray4_mpiiofile.h>

Inheritance diagram for sc::DistArray4_MPIIOFile_Ind:

Public Member Functions
	DistArray4_MPIIOFile_Ind (const char *filename, int num_te_types, int ni, int nj, int nx, int ny, DistArray4Storage storage=DistArray4Storage_XY)

	DistArray4_MPIIOFile_Ind (StateIn &)

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

Ref< DistArray4 >	clone (const DistArray4Dimensions &dim=DistArray4Dimensions::default_dim())
	how to clone. More...

void	store_pair_block (int i, int j, tbint_type oper_type, const double *ints)
	Stores an ij pair block of integrals. More...

void	store_pair_subblock (int i, int j, tbint_type oper_type, int xstart, int xfence, int ystart, int yfence, const double *ints)
	Stores an rectangular subblock of ij block of integrals. More...

const double *	retrieve_pair_block (int i, int j, tbint_type oper_type, double *buf=0) const
	Retrieves an ij block of integrals. More...

void	retrieve_pair_subblock (int i, int j, tbint_type oper_type, int xstart, int xfence, int ystart, int yfence, double *buf) const
	Retrieves a rectangular subblock of ij block of integrals. More...

Public Member Functions inherited from sc::DistArray4_MPIIOFile
	DistArray4_MPIIOFile (const char *filename, int num_te_types, int ni, int nj, int nx, int ny, DistArray4Storage storage=DistArray4Storage_XY)

	DistArray4_MPIIOFile (StateIn &)

void	activate ()
	implementation of DistArray4::activate()

void	deactivate ()
	implementation of DistArray4::deactivate()

bool	data_persistent () const
	implementation of DistArray4::data_persistent()

void	release_pair_block (int i, int j, tbint_type oper_type) const
	Releases an ij pair block of integrals.

bool	is_local (int i, int j) const
	Is this block stored locally?

bool	is_avail (int i, int j) const
	In this implementation blocks are available everywhere.

bool	has_access (int proc) const
	Does this task have access to all the integrals?

Public Member Functions inherited from sc::DistArray4
	DistArray4 (int num_te_types, int ni, int nj, int nx, int ny, DistArray4Storage storage=DistArray4Storage_XY)

	DistArray4 (StateIn &)

int	num_te_types () const
	The number of types of integrals that are being handled together.

int	ni () const
	Rank of index space i.

int	nj () const
	Rank of index space j.

int	nx () const
	Rank of index space x.

int	ny () const
	Rank of index space y.

const DistArray4Storage &	storage () const
	physical storage of the integrals. The default storage is XY. Storage is not mutable.

size_t	blocksize () const
	Size of each block of the integrals of one type, in double words.

size_t	blksize () const

int	ij_index (int i, int j) const

int	tasks_with_access (std::vector< int > &twa_map) const
	Returns the total number of tasks with access to integrals. More...

const Ref< MessageGrp > &	msg () const

bool	active () const

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Additional Inherited Members
Public Types inherited from sc::DistArray4
typedef unsigned int	tbint_type
	Types of two-body operators that DistArray4 understands.

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Static Public Attributes inherited from sc::DistArray4
static const unsigned int	max_num_te_types = 14

Protected Types inherited from sc::DistArray4_MPIIOFile
typedef Registry< std::string, int, detail::NonsingletonCreationPolicy >	ListOfClones

Protected Member Functions inherited from sc::DistArray4_MPIIOFile
void	set_clonelist (const Ref< ListOfClones > &cl)

void	check_error_code_ (int errcod) const
	Utility function to check MPI I/O error codes.

void	init (bool restart)
	Initialization tasks common to all constructors.

int	ij_proc (int i, int j) const

Protected Member Functions inherited from sc::DistArray4
size_t	nxy () const

int	ntasks () const
	total number of tasks

int	me () const
	rank of this task

int	classdebug () const
	return debug level for this class

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::DistArray4_MPIIOFile
size_t	nints_per_block_

char *	filename_

MPI_File	datafile_

Ref< ListOfClones >	clonelist_

struct sc::DistArray4_MPIIOFile::PairBlkInfo *	pairblk_

Detailed Description

DistArray4_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines.

The ordering of integrals in blocks is not specified to avoid having to reorder integrals Each pair block has size of num_te_types*nbasis*nbasis

Member Function Documentation

◆ clone()

Ref<DistArray4> sc::DistArray4_MPIIOFile_Ind::clone ( const DistArray4Dimensions & dim = DistArray4Dimensions::default_dim() )

virtual

how to clone.

optional dim allows to obtain an object of the same type but different size. the default is to obtain an object of the same size.

Implements sc::DistArray4.

◆ retrieve_pair_block()

const double* sc::DistArray4_MPIIOFile_Ind::retrieve_pair_block	(	int	i,
		int	j,
		tbint_type	oper_type,
		double *	buf = `0`
	)		const

virtual

Retrieves an ij block of integrals.

Note that it comes stored according to storage(). No locking is performed.

Parameters

buf	specifies the buffer in which to write the data (if not provided, will allocate dynamically). this buffer will be used by subsequent retrieve_pair_block() requests until release_pair_block() is called.

Implements sc::DistArray4.

◆ retrieve_pair_subblock()

void sc::DistArray4_MPIIOFile_Ind::retrieve_pair_subblock	(	int	i,
		int	j,
		tbint_type	oper_type,
		int	xstart,
		int	xfence,
		int	ystart,
		int	yfence,
		double *	buf
	)		const

virtual

Retrieves a rectangular subblock of ij block of integrals.

See also: retrieve_pair_block()

Implements sc::DistArray4.

◆ save_data_state()

void sc::DistArray4_MPIIOFile_Ind::save_data_state ( StateOut & )

virtual

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::DistArray4_MPIIOFile.

◆ store_pair_block()

void sc::DistArray4_MPIIOFile_Ind::store_pair_block	(	int	i,
		int	j,
		tbint_type	oper_type,
		const double *	ints
	)

virtual

Stores an ij pair block of integrals.

It is assumed to be stored according to storage(). It does not have to be "local", i.e. is_local(i,j) can be false, but:

nonlocal writes may require additional copies and/or communication.
and currently fail for some implementations :-( Locking is performed, hence should be thread safe

Implements sc::DistArray4.

◆ store_pair_subblock()

void sc::DistArray4_MPIIOFile_Ind::store_pair_subblock	(	int	i,
		int	j,
		tbint_type	oper_type,
		int	xstart,
		int	xfence,
		int	ystart,
		int	yfence,
		const double *	ints
	)

virtual

Stores an rectangular subblock of ij block of integrals.

Most efficient if the block is contiguous, i.e. yfence - ystart = ny().

See also: store_pair_block()

Implements sc::DistArray4.

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

src/lib/math/distarray4/distarray4_mpiiofile.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ clone()

◆ retrieve_pair_block()

◆ retrieve_pair_subblock()

◆ save_data_state()

◆ store_pair_block()

◆ store_pair_subblock()