orbital.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// orbital.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// 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_wfn_orbital_h
#define _chemistry_qc_wfn_orbital_h

#ifdef __GNUC__
#pragma interface
#endif

#include <math/isosurf/volume.h>
#include <chemistry/qc/wfn/obwfn.h>

namespace sc {

class Orbital: public Volume {
  protected:
    Ref<OneBodyWavefunction> wfn_;
    int orbital_;

    virtual void compute();
  public:
    Orbital(const Ref<KeyVal>&);
    Orbital(const Ref<OneBodyWavefunction>&, int orbital);
    ~Orbital();
    virtual void boundingbox(double valuemin,
                             double valuemax,
                             SCVector3& p1, SCVector3& p2);
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
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