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sc::Int2eCints Class Reference

Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints. More...

#include <int2e.h>

Inheritance diagram for sc::Int2eCints:

[legend]Collaboration diagram for sc::Int2eCints:

[legend]List of all members.

Public Methods
	Int2eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)
	~Int2eCints ()
void	init_storage (size_t)
	Sets storage limit and starts storage tracking.
void	done_storage ()
	Finishes storage tracking.
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 (TwoBodyInt::tbint_type=TwoBodyInt::eri) const=0
	Returns the location of the buffer with target integrals.
Ref< GaussianBasisSet >	basis ()
Ref< GaussianBasisSet >	basis1 ()
Ref< GaussianBasisSet >	basis2 ()
Ref< GaussianBasisSet >	basis3 ()
Ref< GaussianBasisSet >	basis4 ()
Protected Methods
void	check_storage_ () const
void	transform_contrquartets_ (double *, double *)
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)
Static Protected Methods
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< MessageGrp >	grp_
GaussianShell *	int_shell1_
GaussianShell *	int_shell2_
GaussianShell *	int_shell3_
GaussianShell *	int_shell4_
int	permute_
int	redundant_
size_t	storage_
size_t	storage_used_
double *	tformbuf_

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Detailed Description

Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.

It is used by TwoBodyIntCints and TwoBodyDerivIntCints to implement IntegralCints.

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

• cints/int2e.h

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