intcca/int1e.h
//
// int1e.h
//
// Copyright (C) 2004 Sandia National Laboratories.
//
// Author: Joseph Kenny <jpkenny@sandia.gov>
// Maintainer: JPK
//
// 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_int1e_h
#define _chemistry_qc_intcca_int1e_h
#include <sidl_cxx.hh>
#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
#include <Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh>
#include <Chemistry_QC_GaussianBasis_Molecular.hh>
#include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
#include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
#include <MPQC_GaussianBasis_Molecular.hh>
#include <chemistry/qc/basis/integral.h>
using namespace std;
using namespace Chemistry;
using namespace Chemistry::QC::GaussianBasis;
using namespace MPQC;
namespace sc {
class Integral;
class Int1eCCA: public RefCount {
private:
IntegralEvaluatorFactory eval_factory_;
Ref<GaussianBasisSet> bs1_;
Ref<GaussianBasisSet> bs2_;
GaussianBasis_Molecular cca_bs1_;
GaussianBasis_Molecular cca_bs2_;
sidl::array<double> sidl_buffer_;
double *buff_;
bool use_opaque_;
void copy_buffer();
IntegralEvaluator2 overlap_;
IntegralEvaluator2 overlap_1der_;
IntegralEvaluator2 kinetic_;
IntegralEvaluator2 kinetic_1der_;
IntegralEvaluator2 nuclear_;
IntegralEvaluator2 nuclear_1der_;
IntegralEvaluator2 hcore_;
IntegralEvaluator2 hcore_1der_;
IntegralEvaluator2 *overlap_ptr_;
IntegralEvaluator2 *overlap_1der_ptr_;
IntegralEvaluator2 *kinetic_ptr_;
IntegralEvaluator2 *kinetic_1der_ptr_;
IntegralEvaluator2 *nuclear_ptr_;
IntegralEvaluator2 *nuclear_1der_ptr_;
IntegralEvaluator2 *hcore_ptr_;
IntegralEvaluator2 *hcore_1der_ptr_;
Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
protected:
Integral *integral_;
public:
Int1eCCA(Integral *integral,
const Ref<GaussianBasisSet>&b1,
const Ref<GaussianBasisSet>&b2,
int order, IntegralEvaluatorFactory, std::string, bool);
~Int1eCCA();
double *buffer() { return buff_; }
void overlap(int ish, int jsh);
void overlap_1der(int ish, int jsh,
Chemistry_QC_GaussianBasis_DerivCenters &dc);
void kinetic(int ish, int jsh);
void kinetic_1der(int ish, int jsh,
Chemistry_QC_GaussianBasis_DerivCenters &dc);
void nuclear(int ish, int jsh);
void nuclear_1der(int ish, int jsh,
Chemistry_QC_GaussianBasis_DerivCenters &dc);
void hcore(int ish, int jsh);
void hcore_1der(int ish, int jsh,
Chemistry_QC_GaussianBasis_DerivCenters &dc);
};
}
#endif
// Local Variables:
// mode: c++
// End: