man sc::OneBodyDerivIntCCA (3): This implements one body derivative integrals.

SYNOPSIS

#include <obintcca.h>

Inherits sc::OneBodyDerivInt.

Public Member Functions

OneBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralEvaluatorFactory, bool, string)

void compute_shell (int, int, DerivCenters &)
Compute the derivative integrals and place the result in the buffer returned by buffer().
void compute_shell (int, int, int)
Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Protected Types

typedef void(Int1eCCA::* IntegralFunction )(int, int, DerivCenters &)

Protected Attributes

Ref< Int1eCCA > int1ecca_

Detailed Description

This implements one body derivative integrals.

It is given a function pointer to the Int1eCCA member that computes the particular integral of interest.

Member Function Documentation

void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, int center) [virtual]

Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Implements sc::OneBodyDerivInt.

void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, DerivCenters &) [virtual]

Compute the derivative integrals and place the result in the buffer returned by buffer().