sc::onebodyint(3)

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 void sc::OneBodyInt::compute_shell (int, int) [pure virtual]: Computes the integrals between basis functions in the given shell pair.; Implemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.
virtual void sc::OneBodyInt::reinitialize () [virtual]: This is called for one body integrals that take data to let them know
that the data they reference has changed.
virtual bool sc::OneBodyInt::cloneable () [virtual]: Return true if the clone member can be called.; The default implementation returns false.; Reimplemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.
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.

Author

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