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Man Pages


Manual Reference Pages  -  SC_ONEBODYINT (3)

NAME

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

CONTENTS

Synopsis

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::OneBodyIntCCA, sc::OneBodyIntCints, and sc::OneBodyIntV3.

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

Return true if the clone member can be called. The default implementation returns false.

Reimplemented in sc::OneBodyIntCCA, sc::OneBodyIntCints, and sc::OneBodyIntV3.

virtual void sc::OneBodyInt::compute_shell (int, int) [pure virtual]

Computes the integrals between basis functions in the given shell pair.

Implemented in sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::PointChargeIntV3, sc::OneBodyIntCCA, sc::OneBodyIntCints, 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.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::ONEBODYINT (3) Sun Apr 3 2016

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