sc::OneBodyInt Class Reference

OneBodyInt is an abstract base class for objects that compute integrals between two basis functions. More...

#include <obint.h>

Inheritance diagram for sc::OneBodyInt:

sc::RefCount sc::Identity sc::OneBodyIntCCA sc::OneBodyIntCints sc::OneBodyIntV3 List of all members.

Public Member Functions

int nbasis () const
 Returns the number of basis functions on center one.
int nbasis1 () const
 Returns the number of basis functions on the center one.
int nbasis2 () const
 Returns the number of basis functions on the center two.
int nshell () const
 Return the number of shells on center one.
int nshell1 () const
 Return the number of shells on the center one.
int nshell2 () const
 Return the number of shells on the center two.
Ref< GaussianBasisSetbasis ()
 Return the basis set on center one.
Ref< GaussianBasisSetbasis1 ()
 Return the basis set on the center one.
Ref< GaussianBasisSetbasis2 ()
 Return the basis set on the center two.
const double * buffer () const
 Returns the buffer where the integrals are placed.
virtual void compute_shell (int, int)=0
 Computes the integrals between basis functions in the given shell pair.
virtual void reinitialize ()
 This is called for one body integrals that take data to let them know that the data they reference has changed.
virtual bool cloneable ()
 Return true if the clone member can be called.
virtual Ref< OneBodyIntclone ()
 Returns a clone of this.
Integralintegral () const

Protected Member Functions

 OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0)

Protected Attributes

Integralintegral_
Ref< GaussianBasisSetbs1_
Ref< GaussianBasisSetbs2_
double * buffer_

Detailed Description

OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.


Member Function Documentation

virtual void sc::OneBodyInt::compute_shell ( int  ,
int   
) [pure virtual]

Computes the integrals between basis functions in the given shell pair.

Implemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.

virtual void sc::OneBodyInt::reinitialize (  )  [virtual]

This is called for one body integrals that take data to let them know that the data they reference has changed.

virtual bool sc::OneBodyInt::cloneable (  )  [virtual]

Return true if the clone member can be called.

The default implementation returns false.

Reimplemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.

virtual Ref<OneBodyInt> sc::OneBodyInt::clone (  )  [virtual]

Returns a clone of this.

The default implementation throws an exception.

Reimplemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:49 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.