Provided by: libsc-doc_2.3.1-21_all
NAME
sc::OneBodyOneCenterDerivInt - OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
SYNOPSIS
#include <obint.h> Inherits sc::RefCount. Public Member Functions 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(). Protected Attributes Integral * integral_ Ref< GaussianBasisSet > bs1 double * buffer_ Additional Inherited Members
Detailed Description
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
Member Function Documentation
const double* sc::OneBodyOneCenterDerivInt::buffer () const The computed shell integrals will be put in the buffer returned by this member.
Author
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