accum.h Source File

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: