accum.h
//
// accum.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// 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_accum_h
#define _chemistry_qc_wfn_accum_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/qc/wfn/wfn.h>
namespace sc {
// //////////////////////////////////////////////////////////////////////////
// computes additions to H
class AccumH: virtual public SavableState {
protected:
Ref<Wavefunction> wfn_;
public:
AccumH();
AccumH(StateIn&);
AccumH(const Ref<KeyVal>&);
virtual ~AccumH();
void save_data_state(StateOut&);
virtual void init(const Ref<Wavefunction>&);
virtual void accum(const RefSymmSCMatrix& h) =0;
virtual void print_summary();
virtual void done();
// Returns the scalar contribution to the energy.
// Available only after accum is called.
virtual double e();
};
class AccumHNull: public AccumH {
public:
AccumHNull();
AccumHNull(StateIn&);
AccumHNull(const Ref<KeyVal>&);
~AccumHNull();
void save_data_state(StateOut&);
void accum(const RefSymmSCMatrix& h);
};
class SumAccumH: public AccumH {
protected:
int n_;
Ref<AccumH> *accums_;
public:
SumAccumH(StateIn&);
SumAccumH(const Ref<KeyVal>&);
~SumAccumH();
void save_data_state(StateOut&);
void init(const Ref<Wavefunction>&);
void accum(const RefSymmSCMatrix& h);
void done();
double e();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: