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

#include <transform_tbint.h>

Inheritance diagram for sc::TwoBodyMOIntsTransform:

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Collaboration diagram for sc::TwoBodyMOIntsTransform:

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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< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &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.
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.
Ref< MemoryGrp >	mem () const
	Returns the MemoryGrp object.
Ref< MessageGrp >	msg () const
	Returns the MessageGrp object.
Ref< R12IntsAcc >	ints_acc () const
	Returns the integrals accumulator object.
Ref< MOIndexSpace >	space1 () const
	Returns MOIndexSpace object 1.
Ref< MOIndexSpace >	space2 () const
	Returns MOIndexSpace object 2.
Ref< MOIndexSpace >	space3 () const
	Returns MOIndexSpace object 3.
Ref< MOIndexSpace >	space4 () const
	Returns MOIndexSpace object 4.
double	print_percent () const
	Returns the update print frequency.
int	batchsize () const
	Returns the batchsize for each pass of the transformation.
int	debug () const
	Returns the debug level.
bool	dynamic () const
	Returns whether to use dynamic load balancing.
int	num_te_types () const
	Returns the number of types of two body integrals computed.
virtual const size_t	memgrp_blksize () const =0
	Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
void	set_top_mole (const Ref< MolecularEnergy > &top_mole)
	Specifies the top-level MolecularEnergy object to use for checkpointing.
void	set_num_te_types (const int num_te_types)
	Specifies how many integral types computed by TwoBodyInt to be transformed Default is 1.
void	set_memory (const size_t memory)
void	set_debug (int debug)
void	set_dynamic (bool dynamic)
void	set_print_percent (double print_percent)
virtual void	compute ()=0
	Computes transformed integrals.
virtual void	check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const =0
	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.
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 throw ()
	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.
Public Member Functions inherited from sc::RefCount
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.
int	managed () const
	Return 1 if the object is managed. Otherwise return 0.
Public Member Functions inherited from sc::Identity
Identifier	identifier ()
	Return the Identifier for this argument.

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 ()
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.
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 &)

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< R12IntsAcc >	ints_acc_
Ref< MOIndexSpace >	space1_
Ref< MOIndexSpace >	space2_
Ref< MOIndexSpace >	space3_
Ref< MOIndexSpace >	space4_
int	num_te_types_
size_t	memory_
bool	dynamic_
double	print_percent_
DistShellPair::SharedData	spdata_
int	debug_
MOIntsTransformFactory::StoreMethod	ints_method_
std::string	file_prefix_
size_t	mem_static_
int	batchsize_
int	npass_

Static Protected Attributes
static constexpr const double	zero_integral = 1.0e-12
	By default, integrals smaller than zero_integral are considered zero.

Additional Inherited Members
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)

Detailed Description

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

Member Function Documentation

◆ check_int_symm()

virtual void sc::TwoBodyMOIntsTransform::check_int_symm ( double threshold = TwoBodyMOIntsTransform::zero_integral ) const

pure virtual

Check symmetry of transformed integrals.

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

References zero_integral.

◆ compute()

virtual void sc::TwoBodyMOIntsTransform::compute ( )

pure virtual

Computes transformed integrals.

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

◆ memgrp_blksize()

virtual const 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_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

◆ 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().

References sc::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().

References sc::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().

References name(), sc::ExEnv::out0(), space1(), space2(), space3(), and space4().

◆ print_header()

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

protected

Prints out standard header.

Call at the beginning of compute().

References sc::ExEnv::out0().

◆ 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.

Reimplemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

◆ type()

virtual std::string sc::TwoBodyMOIntsTransform::type ( ) const

pure virtual

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

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

Member Data Documentation

◆ zero_integral

const double sc::TwoBodyMOIntsTransform::zero_integral = 1.0e-12

staticconstexprprotected

By default, integrals smaller than zero_integral are considered zero.

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

Referenced by check_int_symm(), sc::TwoBodyMOIntsTransform_ijxy::check_int_symm(), sc::TwoBodyMOIntsTransform_ikjy::check_int_symm(), and sc::TwoBodyMOIntsTransform_ixjy::check_int_symm().

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

transform_tbint.h

Classes

Public Member Functions

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Static Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ check_int_symm()

◆ compute()

◆ memgrp_blksize()

◆ memory_report()

◆ mospace_report()

◆ print_footer()

◆ print_header()

◆ save_data_state()

◆ type()

Member Data Documentation

◆ zero_integral