sc::onebodyonecenterderivint(3)

NAME

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

SYNOPSIS

#include <obint.h>
Inherits sc::RefCount.
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.

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().

Author

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