psi::TwoBodyInt Class Reference
[libmints: Integral library]

Two body integral base class. More...

#include <twobody.h>

Inheritance diagram for psi::TwoBodyInt:

List of all members.

Public Member Functions
shared_ptr< BasisSet >	basis ()
	Basis set on center one.
shared_ptr< BasisSet >	basis1 ()
	Basis set on center one.
shared_ptr< BasisSet >	basis2 ()
	Basis set on center two.
shared_ptr< BasisSet >	basis3 ()
	Basis set on center three.
shared_ptr< BasisSet >	basis4 ()
	Basis set on center four.
const double *	buffer () const
	Buffer where the integrals are placed.
virtual void	compute_shell (int, int, int, int)=0
	Compute the integrals.
void	normalize_am (shared_ptr< GaussianShell >, shared_ptr< GaussianShell >, shared_ptr< GaussianShell >, shared_ptr< GaussianShell >, int nchunk=1)
	Normalize Cartesian functions based on angular momentum.
virtual bool	cloneable ()
	Return true if the clone member can be called. By default returns false.
virtual TwoBodyInt *	clone ()
	Returns a clone of this object. By default throws an exception.
void	pure_transform (int, int, int, int, int nchunk)
	Results go back to buffer_.
Protected Member Functions
void	permute_target (double *s, double *t, int sh1, int sh2, int sh3, int sh4, bool p12, bool p34, bool p13p24)
void	permute_1234_to_1243 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_2134 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_2143 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_3412 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_4312 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_3421 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
void	permute_1234_to_4321 (double *s, double *t, int nbf1, int nbf2, int nbf3, int nbf4)
	TwoBodyInt (shared_ptr< BasisSet > bs1, shared_ptr< BasisSet > bs2, shared_ptr< BasisSet > bs3, shared_ptr< BasisSet > bs4, int deriv=0)
Protected Attributes
shared_ptr< BasisSet >	bs1_
shared_ptr< BasisSet >	bs2_
shared_ptr< BasisSet >	bs3_
shared_ptr< BasisSet >	bs4_
shared_ptr< BasisSet >	original_bs1_
shared_ptr< BasisSet >	original_bs2_
shared_ptr< BasisSet >	original_bs3_
shared_ptr< BasisSet >	original_bs4_
double *	target_
	Buffer to hold the final integrals.
double *	tformbuf_
	Buffer to hold the transformation intermediates.
double *	source_
	Buffer to hold the initially computed integrals.
int	max_unique_quartets_
	Maximum number of unique quartets needed to compute a set of SO's.
int	natom_
	Number of atoms.
int	deriv_
	Derivative level.

---

Detailed Description

Two body integral base class.

---

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

• twobody.h
• twobody.cc