obintv3.h
//
// obintv3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// 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.
//
#ifndef _chemistry_qc_intv3_obintv3_h
#define _chemistry_qc_intv3_obintv3_h
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/intv3/int1e.h>
namespace sc {
// /////////////////////////////////////////////////////////////////////////
class OneBodyIntV3 : public OneBodyInt {
protected:
Ref<Int1eV3> int1ev3_;
typedef void (Int1eV3::*IntegralFunction)(int,int);
IntegralFunction intfunc_;
public:
OneBodyIntV3(Integral*,
const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
IntegralFunction);
~OneBodyIntV3();
void compute_shell(int,int);
bool cloneable();
Ref<OneBodyInt> clone();
};
class PointChargeIntV3 : public OneBodyInt
{
protected:
Ref<Int1eV3> int1ev3_;
Ref<PointChargeData> data_;
public:
PointChargeIntV3(Integral*,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
const Ref<PointChargeData>&);
~PointChargeIntV3();
void compute_shell(int,int);
};
class EfieldDotVectorIntV3: public OneBodyInt
{
protected:
Ref<Int1eV3> int1ev3_;
Ref<EfieldDotVectorData> data_;
public:
EfieldDotVectorIntV3(Integral*,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
const Ref<EfieldDotVectorData>&);
~EfieldDotVectorIntV3();
void compute_shell(int,int);
};
class DipoleIntV3: public OneBodyInt
{
protected:
Ref<Int1eV3> int1ev3_;
Ref<DipoleData> data_;
public:
DipoleIntV3(Integral*,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
const Ref<DipoleData>&);
~DipoleIntV3();
void compute_shell(int,int);
};
// /////////////////////////////////////////////////////////////////////////
class OneBodyDerivIntV3 : public OneBodyDerivInt {
protected:
Ref<Int1eV3> int1ev3_;
typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
IntegralFunction intfunc_;
public:
OneBodyDerivIntV3(Integral*,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
IntegralFunction);
~OneBodyDerivIntV3();
void compute_shell(int,int,DerivCenters&);
void compute_shell(int,int,int);
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: