TwoBodyThreeCenterMOIntsTransform_ijR computes (ij|R) integrals, where R are atomic orbitals, using (iq|R) integrals. More...

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

Inheritance diagram for sc::TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR:

Public Member Functions
	TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR (StateIn &)

	TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR (const std::string &name, const Ref< TwoBodyThreeCenterMOIntsTransform_ijR > &iqR_tform, const Ref< OrbitalSpace > &space2)

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.

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

void	compute ()
	Computes transformed integrals.

Public Member Functions inherited from sc::TwoBodyThreeCenterMOIntsTransform_ijR
	TwoBodyThreeCenterMOIntsTransform_ijR (StateIn &)

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

Public Member Functions inherited from sc::TwoBodyThreeCenterMOIntsTransform
	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)

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

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.

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.

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

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.

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.

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.

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
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Static Public Member Functions inherited from sc::TwoBodyThreeCenterMOIntsTransform
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.

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 inherited from sc::TwoBodyThreeCenterMOIntsTransform
unsigned int	restart_orbital () const
	returns index in range of space1_ where to start the transformation

virtual void	init_vars ()

void	reinit_acc ()

void	alloc_mem (const size_t localmem)

void	dealloc_mem ()

void	set_memgrp (const Ref< MemoryGrp > &new_mem)

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

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

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

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

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.

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

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::TwoBodyThreeCenterMOIntsTransform
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_ijR computes (ij|R) integrals, where R are atomic orbitals, using (iq|R) integrals.

Member Function Documentation

◆ compute()

void sc::TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR::compute ( )

virtual

Computes transformed integrals.

Reimplemented from sc::TwoBodyThreeCenterMOIntsTransform_ijR.

◆ save_data_state()

void sc::TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR::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::TwoBodyThreeCenterMOIntsTransform_ijR.

◆ type()

std::string sc::TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR::type ( ) const

inlinevirtual

Returns a short label which uniquely identifies the type of transform.

Reimplemented from sc::TwoBodyThreeCenterMOIntsTransform_ijR.

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

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

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ compute()

◆ save_data_state()

◆ type()