man sc_OneBodyInt (Fonctions bibliothèques) - OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.

NAME

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

SYNOPSIS

#include <obint.h>

Inherits sc::RefCount.

Inherited by sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::OneBodyIntCCA, sc::OneBodyIntCints, sc::OneBodyIntV3, and sc::PointChargeIntV3.

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< GaussianBasisSet > basis ()

Return the basis set on center one. Ref< GaussianBasisSet > basis1 ()

Return the basis set on the center one. Ref< GaussianBasisSet > basis2 ()

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< OneBodyInt > clone ()

Returns a clone of this. Integral * integral () const

Protected Member Functions

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

Protected Attributes

Integral * integral_

Ref< GaussianBasisSet > bs1_

Ref< GaussianBasisSet > bs2_

double * buffer_

Detailed Description

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

Member Function Documentation

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.

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

Return true if the clone member can be called.

The default implementation returns false.