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:

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< GaussianBasisSet >	basis ()
	Return the basis set on center one.
Ref< GaussianBasisSet >	basis1 ()
	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
Integral *	integral_
Ref< GaussianBasisSet >	bs1
double *	buffer_

Detailed Description

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

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,
		int	center
	)			`[pure virtual]`

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

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().

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