obintcca.h
//
// obintcca.h
//
// Copyright (C) 2004, Sandia National Laboratories
//
// Author: Joe Kenny <jpkenny@sandia.gov>
// Maintainer: Joe Kenny
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifdef __GNUG__
#pragma interface
#endif
#ifndef _chemistry_qc_intcca_obintcca_h
#define _chemistry_qc_intcca_obintcca_h
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/intcca/int1e.h>
#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
#include <Chemistry_QC_GaussianBasis_DerivCenters.hh>
using namespace Chemistry::QC::GaussianBasis;
namespace sc {
// /////////////////////////////////////////////////////////////////////////
class OneBodyIntCCA : public OneBodyInt {
private:
IntegralEvaluatorFactory eval_factory_;
bool use_opaque_;
protected:
Ref<sc::Int1eCCA> int1ecca_;
typedef void (sc::Int1eCCA::*IntegralFunction)(int,int);
IntegralFunction intfunc_;
public:
OneBodyIntCCA(Integral*,
const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
IntegralEvaluatorFactory, IntegralFunction, bool );
~OneBodyIntCCA();
void compute_shell(int,int);
bool cloneable();
Ref<OneBodyInt> clone();
};
class OneBodyDerivIntCCA : public OneBodyDerivInt {
private:
IntegralEvaluatorFactory eval_factory_;
bool use_opaque_;
string eval_type_;
protected:
Ref<Int1eCCA> int1ecca_;
typedef void (Int1eCCA::*IntegralFunction)(int, int, DerivCenters&);
public:
OneBodyDerivIntCCA(Integral*,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
IntegralEvaluatorFactory,
bool, string);
~OneBodyDerivIntCCA();
void compute_shell(int, int, DerivCenters&);
void compute_shell(int, int, int);
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: