TwoBodyThreeCenterMOIntsTransform computes (xy|z) integrals, using parallel integral-direct AO->MO transformation. More...

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

Inheritance diagram for sc::TwoBodyThreeCenterMOIntsTransform:

Public Member Functions
	TwoBodyThreeCenterMOIntsTransform (StateIn &)

	TwoBodyThreeCenterMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< TwoBodyThreeCenterIntDescr > &tbintdescr, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3)

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...

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

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

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

const Ref< DistArray4 > &	ints_acc ()
	Returns the integrals accumulator object.

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.

double	log2_epsilon () const

void	set_log2_epsilon (double prec)

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.

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

virtual void	compute ()=0
	Computes transformed integrals.

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

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

virtual void	init_vars ()

virtual void	init_acc ()=0

void	reinit_acc ()

void	alloc_mem (const size_t localmem)

void	dealloc_mem ()

void	set_memgrp (const Ref< MemoryGrp > &new_mem)

virtual distsize_t	compute_transform_dynamic_memory (int batchsize=-1) const =0
	Compute required dynamic memory for the given batchsize. More...

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 &)

Protected Attributes
std::string	name_

Ref< MOIntsTransformFactory >	factory_

Ref< MemoryGrp >	mem_

Ref< TwoBodyThreeCenterIntDescr >	tbintdescr_

Ref< DistArray4 >	ints_acc_

Ref< OrbitalSpace >	space1_

Ref< OrbitalSpace >	space2_

Ref< OrbitalSpace >	space3_

int	restart_orbital_

size_t	peak_memory_

size_t	memory_

MOIntsTransform::StoreMethod::type	ints_method_

std::string	file_prefix_

double	log2_epsilon_

size_t	max_memory_

size_t	static_memory_

int	batchsize_

int	npass_

Detailed Description

TwoBodyThreeCenterMOIntsTransform computes (xy|z) integrals, using parallel integral-direct AO->MO transformation.

The target MO integrals are put into an DistArray4 object stored as (0 x|y z), where 0 is the dummy index.

Member Function Documentation

◆ compute_transform_dynamic_memory()

virtual distsize_t sc::TwoBodyThreeCenterMOIntsTransform::compute_transform_dynamic_memory ( int batchsize = -1 ) const

protectedpure virtual

Compute required dynamic memory for the given batchsize.

batchsize=-1 means use the default batchsize = space3()->rank()

◆ log2_epsilon()

double sc::TwoBodyThreeCenterMOIntsTransform::log2_epsilon ( ) const

inline

Parameters

◆ memory_report()

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

protected

Prints out standard footer.

Call at the end of compute().

◆ print_header()

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

protected

Prints out standard header.

Call at the beginning of compute().

◆ save_data_state()

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

See also: log2_epsilon()

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

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

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ compute_transform_dynamic_memory()

◆ log2_epsilon()

◆ memory_report()

◆ mospace_report()

◆ print_footer()

◆ print_header()

◆ save_data_state()

◆ set_log2_epsilon()