| sc::OneBodyOneCenterDerivInt(3) | MPQC | sc::OneBodyOneCenterDerivInt(3) |
sc::OneBodyOneCenterDerivInt - OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
#include <obint.h>
Inherits sc::RefCount.
OneBodyOneCenterDerivInt (Integral *, const
Ref< GaussianBasisSet > &b)
int nbasis () const
Return the number of basis functions on center one. int nbasis1 ()
const
Return the number of basis functions on center one. int nshell () const
Return the number of shells on center one. int nshell1 () const
Return the number of shells on center one. Ref<
GaussianBasisSet > basis ()
Return the basis set on center one. Ref< GaussianBasisSet
> basis1 ()
Return the basis set on center one. const double * buffer () const
The computed shell integrals will be put in the buffer returned by this
member. virtual void compute_shell (int ish, DerivCenters
&)=0
Compute the derivative integrals and place the result in the buffer
returned by buffer(). virtual void compute_shell (int ish, int
center)=0
Compute the derivative integrals with respect to the given center and
place the result in the buffer returned by buffer().
Integral * integral_
Ref< GaussianBasisSet > bs1
double * buffer_
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
The computed shell integrals will be put in the buffer returned by this member.
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| Sun Oct 4 2020 | Version 2.3.1 |