sc::OneBodyDerivInt Class Reference

OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals. More...

#include <obint.h>

Inheritance diagram for sc::OneBodyDerivInt:

sc::RefCount sc::Identity sc::OneBodyDerivIntCCA sc::OneBodyDerivIntV3 List of all members.

Public Member Functions

 OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
 OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2)
int nbasis () const
 Return the number of basis functions on center one.
int nbasis1 () const
 Return the number of basis functions on the center one.
int nbasis2 () const
 Return 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 center one.
int nshell2 () const
 Return the number of shells on center two.
Ref< GaussianBasisSetbasis ()
 Return the basis set on center one.
Ref< GaussianBasisSetbasis1 ()
 Return the basis set on center one.
Ref< GaussianBasisSetbasis2 ()
 Return the basis set on center two.
const double * buffer () const
 The computed shell integrals will be put in the buffer returned by this member.
virtual void compute_shell (int ish, int jsh, DerivCenters &)=0
 Compute the derivative integrals and place the result in the buffer returned by buffer().
virtual void compute_shell (int ish, int jsh, int center)=0
 Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Protected Attributes

Integralintegral_
Ref< GaussianBasisSetbs1
Ref< GaussianBasisSetbs2
double * buffer_

Detailed Description

OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.


Member Function Documentation

const double* sc::OneBodyDerivInt::buffer (  )  const

The computed shell integrals will be put in the buffer returned by this member.

virtual void sc::OneBodyDerivInt::compute_shell ( int  ish,
int  jsh,
DerivCenters  
) [pure virtual]

Compute the derivative integrals and place the result in the buffer returned by buffer().

Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.

virtual void sc::OneBodyDerivInt::compute_shell ( int  ish,
int  jsh,
int  center 
) [pure virtual]

Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.


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.