sc_OneBodyOneCenterInt man page

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

Synopsis

#include <obint.h>

Inherits sc::RefCount.

Inherited by sc::OneBodyOneCenterWrapper.

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 nshell () const
Return the number of shells on center one.
int nshell1 () const
Return the number of shells on the center one.
Ref< GaussianBasisSet > basis ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1 ()
Return the basis set on the center one.
const double * buffer () const
Returns the buffer where the integrals are placed.
virtual void compute_shell (int)=0
Computes the integrals for basis functions on the given shell.
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< OneBodyOneCenterInt > clone ()
Returns a clone of this.
Integral * integral () const

Protected Member Functions

OneBodyOneCenterInt (Integral *integral, const Ref< GaussianBasisSet > &b1)

Protected Attributes

Integral * integral_

Ref< GaussianBasisSet > bs1_

double * buffer_

Detailed Description

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

Member Function Documentation

virtual Ref<OneBodyOneCenterInt> sc::OneBodyOneCenterInt::clone () [virtual]

Returns a clone of this. The default implementation throws an exception.

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

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

virtual void sc::OneBodyOneCenterInt::compute_shell (int) [pure virtual]

Computes the integrals for basis functions on the given shell.

Implemented in sc::OneBodyOneCenterWrapper.

virtual void sc::OneBodyOneCenterInt::reinitialize () [virtual]

This is called for one body integrals that take data to let them know that the data they reference has changed.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC