NAME
sc::OneBodyDerivInt -
OneBodyDerivInt is an abstract base class for objects that compute one
body derivative integrals.
SYNOPSIS
#include <obint.h>
Inherits sc::RefCount.
Inherited by sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.
Public Member Functions
OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const
Ref< GaussianBasisSet > &b2)
int nbasis () const
Return the number of basis functions on center one.
int nbasis1 () const
Return the number of basis functions on the center one.
int nbasis2 () const
Return 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 center one.
int nshell2 () const
Return the number of shells on center two.
Ref< GaussianBasisSet > basis ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1 ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis2 ()
Return the basis set on center two.
const double * buffer () const
The computed shell integrals will be put in the buffer returned by
this member.
virtual void compute_shell (int ish, int jsh, DerivCenters &)=0
Compute the derivative integrals and place the result in the buffer
returned by buffer().
virtual void compute_shell (int ish, int jsh, 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
Ref< GaussianBasisSet > bs2
double * buffer_
Detailed Description
OneBodyDerivInt is an abstract base class for objects that compute one
body derivative integrals.
Member Function Documentation
const double* sc::OneBodyDerivInt::buffer () const
The computed shell integrals will be put in the buffer returned by this
member.
virtual void sc::OneBodyDerivInt::compute_shell (int ish, int jsh, int
center) [pure virtual]
Compute the derivative integrals with respect to the given center and
place the result in the buffer returned by buffer().
Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.
virtual void sc::OneBodyDerivInt::compute_shell (int ish, int jsh,
DerivCenters &) [pure virtual]
Compute the derivative integrals and place the result in the buffer
returned by buffer().
Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.
Author
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