MPQC 2.3.1

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orbital.h

    00001 //
    00002 // orbital.h
    00003 //
    00004 // Copyright (C) 1997 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_wfn_orbital_h
    00029 #define _chemistry_qc_wfn_orbital_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <math/isosurf/volume.h>
    00036 #include <chemistry/qc/wfn/obwfn.h>
    00037
    00038 namespace sc {
    00039
    00040 class Orbital: public Volume {
    00041   protected:
    00042     Ref<OneBodyWavefunction> wfn_;
    00043     int orbital_;
    00044
    00045     virtual void compute();
    00046   public:
    00047     Orbital(const Ref<KeyVal>&);
    00048     Orbital(const Ref<OneBodyWavefunction>&, int orbital);
    00049     ~Orbital();
    00050     virtual void boundingbox(double valuemin,
    00051                              double valuemax,
    00052                              SCVector3& p1, SCVector3& p2);
    00053 };
    00054
    00055 }
    00056
    00057 #endif
    00058
    00059 // Local Variables:
    00060 // mode: c++
    00061 // c-file-style: "CLJ"
    00062 // End: