sc_OneBodyDerivIntCCA man page

sc::OneBodyDerivIntCCA — 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_

Additional Inherited Members

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, DerivCenters &) [virtual]

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

Implements sc::OneBodyDerivInt.

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.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC