sc::OneBodyOneCenterDerivInt Class Reference

OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. More...

#include <obint.h>

Inheritance diagram for sc::OneBodyOneCenterDerivInt:

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

Public Member Functions

 OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
int nbasis () const
 Return the number of basis functions on center one.
int nbasis1 () const
 Return the number of basis functions on center one.
int nshell () const
 Return the number of shells on center one.
int nshell1 () const
 Return the number of shells on center one.
Ref< GaussianBasisSetbasis ()
 Return the basis set on center one.
Ref< GaussianBasisSetbasis1 ()
 Return the basis set on center one.
const double * buffer () const
 The computed shell integrals will be put in the buffer returned by this member.
virtual void compute_shell (int ish, DerivCenters &)=0
 Compute the derivative integrals and place the result in the buffer returned by buffer().
virtual void compute_shell (int ish, 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
double * buffer_

Detailed Description

OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.


Member Function Documentation

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

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

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

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

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

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


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.