| sc::OneBodyOneCenterInt(3) | MPQC | sc::OneBodyOneCenterInt(3) |
sc::OneBodyOneCenterInt - OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
#include <obint.h>
Inherits sc::RefCount.
Inherited by sc::OneBodyOneCenterWrapper.
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
OneBodyOneCenterInt (Integral *integral, const
Ref< GaussianBasisSet > &b1)
Integral * integral_
Ref< GaussianBasisSet > bs1_
double * buffer_
OneBodyOneCenterInt 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.
Return true if the clone member can be called. The default implementation returns false.
Computes the integrals for basis functions on the given shell.
Implemented in sc::OneBodyOneCenterWrapper.
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| Fri Dec 2 2022 | Version 2.3.1 |