| sc::OneBodyInt(3) | MPQC | sc::OneBodyInt(3) |
sc::OneBodyInt - OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
#include <obint.h>
Inherits sc::RefCount.
Inherited by sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::OneBodyIntCCA, sc::OneBodyIntCints, sc::OneBodyIntV3, and sc::PointChargeIntV3.
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
OneBodyInt (Integral *integral, const Ref<
GaussianBasisSet > &b1, const Ref<
GaussianBasisSet > &b2=0)
Integral * integral_
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
double * buffer_
OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
Returns a clone of this. The default implementation throws an exception.
Reimplemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.
Return true if the clone member can be called. The default implementation returns false.
Reimplemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, and sc::OneBodyIntV3.
Computes the integrals between basis functions in the given shell pair.
Implemented in sc::OneBodyIntCints, sc::OneBodyIntCCA, sc::OneBodyIntV3, sc::PointChargeIntV3, sc::EfieldDotVectorIntV3, and sc::DipoleIntV3.
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| Fri Dec 2 2022 | Version 2.3.1 |