TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation. More...

#include <chemistry/qc/lcao/transform_tbint.h>

Inheritance diagram for sc::TwoBodyMOIntsTransform:

Classes
struct	MOSpaces
	Predefined enumerated type for the MO spaces. More...

Public Member Functions
	TwoBodyMOIntsTransform (StateIn &)

	TwoBodyMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< TwoBodyIntDescr > &tbintdescr, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4)

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...

const Ref< MOIntsTransformFactory > &	factory () const
	factory who created this

std::string	name () const
	Returns the name of the transform.

virtual std::string	type () const =0
	Returns a short label which uniquely identifies the type of transform.

const Ref< MemoryGrp > &	mem () const
	Returns the MemoryGrp object.

const Ref< MessageGrp > &	msg () const
	Returns the MessageGrp object.

const Ref< TwoBodyIntDescr > &	intdescr () const
	Returns the integral set descriptor.

const Ref< DistArray4 > &	ints_distarray4 ()
	Returns the DistArray4 object that holds the integrals.

const Ref< OrbitalSpace > &	space1 () const
	Returns OrbitalSpace object 1.

const Ref< OrbitalSpace > &	space2 () const
	Returns OrbitalSpace object 2.

const Ref< OrbitalSpace > &	space3 () const
	Returns OrbitalSpace object 3.

const Ref< OrbitalSpace > &	space4 () const
	Returns OrbitalSpace object 4.

double	log2_epsilon () const

void	set_log2_epsilon (double prec)

virtual void	partially_transformed_ints (const Ref< DistArray4 > &)
	Supplies the partially transformed integrals.

size_t	memory () const
	Returns amount of memory used by this object after compute() has been called.

size_t	peak_memory () const
	Returns the maximum amount of memory that will be used by this object.

int	batchsize () const
	Returns the batchsize for each pass of the transformation.

bool	dynamic () const
	Returns whether to use dynamic load balancing.

unsigned int	num_te_types () const
	Returns the number of types of two body integrals computed.

virtual size_t	memgrp_blksize () const =0
	Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. More...

void	set_top_mole (const Ref< MolecularEnergy > &top_mole)
	Specifies the top-level MolecularEnergy object to use for checkpointing.

void	set_dynamic (bool dynamic)

virtual void	compute ()=0
	Computes transformed integrals.

virtual void	check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral)=0 throw (ProgrammingError)
	Check symmetry of transformed integrals.

virtual void	obsolete ()
	Make the transform obsolete. Next call to compute() will recompute.

DistShellPair::SharedData *	shell_pair_data ()
	Returns a that data that must be shared between all DistShellPair objects.

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...

Static Public Member Functions
static void	set_print_percent (double pp)

static double	print_percent ()

static void	set_debug (int d)

static int	debug ()

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)

Protected Member Functions
unsigned int	restart_orbital () const
	returns index in range of space1_ where to start the transformation

void	init_vars ()

void	reinit_acc ()

void	alloc_mem (const size_t localmem)

void	dealloc_mem ()

void	set_memgrp (const Ref< MemoryGrp > &new_mem)

int	compute_transform_batchsize_ (size_t mem_static, int rank_i)

void	memory_report (std::ostream &os=ExEnv::out0()) const
	Generates a report on memory for the transform : user-specified limits, projected and actual use. More...

void	mospace_report (std::ostream &os=ExEnv::out0()) const
	Generates a report on MO spaces for the transform. More...

void	print_header (std::ostream &os=ExEnv::out0()) const
	Prints out standard header. More...

void	print_footer (std::ostream &os=ExEnv::out0()) const
	Prints out standard footer. More...

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 &)

Static Protected Member Functions
static int	compute_nij (const int rank_i, const int rank_j, const int nproc, const int me)

Protected Attributes
std::string	name_

Ref< MOIntsTransformFactory >	factory_

Ref< MolecularEnergy >	top_mole_

Ref< MessageGrp >	msg_

Ref< MemoryGrp >	mem_

Ref< ThreadGrp >	thr_

Ref< TwoBodyIntDescr >	tbintdescr_

Ref< DistArray4 >	ints_acc_

Ref< OrbitalSpace >	space1_

Ref< OrbitalSpace >	space2_

Ref< OrbitalSpace >	space3_

Ref< OrbitalSpace >	space4_

int	restart_orbital_

size_t	peak_memory_

size_t	memory_

bool	dynamic_

DistShellPair::SharedData	spdata_

MOIntsTransform::StoreMethod::type	ints_method_

std::string	file_prefix_

double	log2_epsilon_

size_t	max_memory_

size_t	static_memory_

int	batchsize_

int	npass_

Static Protected Attributes
static double	zero_integral
	By default, integrals smaller than zero_integral are considered zero. More...

Detailed Description

TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.

The target MO integrals are put into an DistArray4 object.

Member Function Documentation

◆ log2_epsilon()

double sc::TwoBodyMOIntsTransform::log2_epsilon ( ) const

inline

Parameters

◆ memgrp_blksize()

virtual size_t sc::TwoBodyMOIntsTransform::memgrp_blksize ( ) const

pure virtual

Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.

It's guaranteed to be divisible by sizeof(double).

Implemented in sc::TwoBodyMOIntsTransform_ixjy_df, sc::TwoBodyMOIntsTransform_iRjS, sc::TwoBodyMOIntsTransform_ixjy, sc::TwoBodyMOIntsTransform_ijxy, and sc::TwoBodyMOIntsTransform_ikjy.

◆ memory_report()

void sc::TwoBodyMOIntsTransform::memory_report ( std::ostream & os = ExEnv::out0() ) const

protected

Generates a report on memory for the transform : user-specified limits, projected and actual use.

Assumes formatting info from ExEnv::out0().

◆ mospace_report()

void sc::TwoBodyMOIntsTransform::mospace_report ( std::ostream & os = ExEnv::out0() ) const

protected

Generates a report on MO spaces for the transform.

Assumes formatting info from ExEnv::out0().

◆ print_footer()

void sc::TwoBodyMOIntsTransform::print_footer ( std::ostream & os = ExEnv::out0() ) const

protected

Prints out standard footer.

Call at the end of compute().

◆ print_header()

void sc::TwoBodyMOIntsTransform::print_header ( std::ostream & os = ExEnv::out0() ) const

protected

Prints out standard header.

Call at the beginning of compute().

◆ save_data_state()

void sc::TwoBodyMOIntsTransform::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::SavableState.

◆ set_log2_epsilon()

void sc::TwoBodyMOIntsTransform::set_log2_epsilon ( double prec )

See also: log2_epsilon()

Member Data Documentation

◆ zero_integral

double sc::TwoBodyMOIntsTransform::zero_integral

staticprotected

By default, integrals smaller than zero_integral are considered zero.

This constant is only used in checking integrals, not computing them.

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

src/lib/chemistry/qc/lcao/transform_tbint.h

Classes

Public Member Functions

Static Public Member Functions

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Static Protected Attributes

Detailed Description

Member Function Documentation

◆ log2_epsilon()

◆ memgrp_blksize()

◆ memory_report()

◆ mospace_report()

◆ print_footer()

◆ print_header()

◆ save_data_state()

◆ set_log2_epsilon()

Member Data Documentation

◆ zero_integral