Int2eLibint2 is an interface to various specializations of two-electron integral evaluators implemented in Libint2. More...

#include <chemistry/qc/libint2/int2e.h>

Inheritance diagram for sc::Int2eLibint2:

Public Member Functions
	Int2eLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)

virtual Ref< Int2eLibint2 >	clone ()
	"clones" this engine, all precomputed data is shallow-copied More...

void	bounds (const Ref< Log2Bounds > &)
	provides the bounds evaluator for log2_bound

const Ref< Log2Bounds > &	bounds () const
	returns the bounds evaluator for log2_bound

size_t	storage_used () const
	Reports how much storage is actually used at a given time.

int	redundant () const
	Whether redundant integrals are returned.

void	set_redundant (int flag)
	Set redundant flag.

int	permute () const
	Whether shells can be permuted.

void	set_permute (int flag)
	Set shell permutation flag.

virtual void	compute_quartet (int , int , int , int )=0
	Evaluate the target quartet of integrals.

virtual double *	buffer (unsigned int) const =0
	Returns the location of the buffer with target integrals.

virtual int	log2_bound (int s1, int s2, int s3, int s4)
	Computes log2 bound. More...

Ref< GaussianBasisSet >	basis ()

Ref< GaussianBasisSet >	basis1 ()

Ref< GaussianBasisSet >	basis2 ()

Ref< GaussianBasisSet >	basis3 ()

Ref< GaussianBasisSet >	basis4 ()

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...

Protected Member Functions
void	check_storage_ () const

void	transform_contrquartets_ (double , double )

void	norm_contrcart1_ (double *data)

template<unsigned int ntypes>
void	norm_contrcart_ (double *data)

void	sort_contrquartets_to_shellquartet_ (double , double )

void	permute_target_ (double , double , int, int, int)

void	permute_1234_to_1243_ (double , double )

void	permute_1234_to_2134_ (double , double )

void	permute_1234_to_2143_ (double , double )

void	permute_1234_to_3412_ (double , double )

void	permute_1234_to_3421_ (double , double )

void	permute_1234_to_4312_ (double , double )

void	permute_1234_to_4321_ (double , double )

void	get_nonredundant_ints_ (double , double , int, int, int)

	Int2eLibint2 (const Int2eLibint2 &other)
	shallow-copies `other`

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

RefCount &	operator= (const RefCount &)

Static Protected Member Functions
static size_t	storage_required_ (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)

Protected Attributes
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

Ref< Log2Bounds >	bounds_

GaussianShell *	int_shell1_

GaussianShell *	int_shell2_

GaussianShell *	int_shell3_

GaussianShell *	int_shell4_

int	permute_

int	redundant_

size_t	storage_

size_t	storage_used_

std::vector< double >	tformbuf_

Detailed Description

Int2eLibint2 is an interface to various specializations of two-electron integral evaluators implemented in Libint2.

It is used by TwoBodyIntLibint2 and TwoBodyDerivIntLibint2 to implement IntegralLibint2.

Member Function Documentation

◆ clone()

virtual Ref<Int2eLibint2> sc::Int2eLibint2::clone ( )

virtual

"clones" this engine, all precomputed data is shallow-copied

the default implementation throws

◆ log2_bound()

virtual int sc::Int2eLibint2::log2_bound	(	int	s1,
		int	s2,
		int	s3,
		int	s4
	)

virtual

Computes log2 bound.

By default Int2eLibint2 implementations are not required to compute bounds hence usually this will return a large value.

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

src/lib/chemistry/qc/libint2/int2e.h
src/lib/chemistry/qc/libint2/tform.timpl.h

Public Member Functions

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ clone()

◆ log2_bound()