# accum.h

    00001 //
    00002 // accum.h
    00003 //
    00004 // Copyright (C) 1996 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_accum_h
    00029 #define _chemistry_qc_wfn_accum_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/qc/wfn/wfn.h>
    00036
    00037 namespace sc {
    00038
    00039 // //////////////////////////////////////////////////////////////////////////
    00040
    00041 // computes additions to H
    00042 class AccumH: virtual public SavableState {
    00043   protected:
    00044     Ref<Wavefunction> wfn_;
    00045
    00046   public:
    00047     AccumH();
    00048     AccumH(StateIn&);
    00049     AccumH(const Ref<KeyVal>&);
    00050     virtual ~AccumH();
    00051
    00052     void save_data_state(StateOut&);
    00053
    00054     virtual void init(const Ref<Wavefunction>&);
    00055     virtual void accum(const RefSymmSCMatrix& h) =0;
    00056     virtual void print_summary();
    00057     virtual void done();
    00058
    00059     // Returns the scalar contribution to the energy.
    00060     // Available only after accum is called.
    00061     virtual double e();
    00062 };
    00063
    00064
    00065 class AccumHNull: public AccumH {
    00066   public:
    00067     AccumHNull();
    00068     AccumHNull(StateIn&);
    00069     AccumHNull(const Ref<KeyVal>&);
    00070     ~AccumHNull();
    00071
    00072     void save_data_state(StateOut&);
    00073
    00074     void accum(const RefSymmSCMatrix& h);
    00075 };
    00076
    00077 class SumAccumH: public AccumH {
    00078   protected:
    00079     int n_;
    00080     Ref<AccumH> *accums_;
    00081
    00082   public:
    00083     SumAccumH(StateIn&);
    00084     SumAccumH(const Ref<KeyVal>&);
    00085     ~SumAccumH();
    00086
    00087     void save_data_state(StateOut&);
    00088
    00089     void init(const Ref<Wavefunction>&);
    00090     void accum(const RefSymmSCMatrix& h);
    00091     void done();
    00092
    00093     double e();
    00094 };
    00095
    00096 }
    00097
    00098 #endif
    00099
    00100 // Local Variables:
    00101 // mode: c++
    00102 // c-file-style: "ETS"
    00103 // End: