obintlibint2.h

//
// obint.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// 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_libint2_obint_h
#define _chemistry_qc_libint2_obint_h
 
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/libint2/int1e.h>
 
namespace sc {
 
class OneBodyIntLibint2 : public OneBodyInt {
    Ref<Int1eLibint2> int1elibint2_;
    typedef void (Int1eLibint2::*IntegralFunction)(int,int);
    IntegralFunction intfunc_;
  public:
    OneBodyIntLibint2(Integral*,
                 const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
                 IntegralFunction);
    ~OneBodyIntLibint2();
 
    void set_params(const Ref<IntParams>&);
    void set_EdotV_origin(const Ref<EfieldDotVectorData>&);
    void set_Q_origin(const Ref<PointChargeData>&);
 
    void compute_shell(int,int);
 
    bool cloneable() const;
    Ref<OneBodyInt> clone();
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: