effh.h
//
// effh.h --- definition of the effective fock builder classes
//
// 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_scf_effh_h
#define _chemistry_qc_scf_effh_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math/scmat/blkiter.h>
#include <math/scmat/blocked.h>
#include <chemistry/qc/scf/scf.h>
namespace sc {
class AccumEffectiveH: public BlockedSCElementOp2 {
protected:
SCF *scf_;
double coef_[18];
virtual void init() =0;
// hindex is 0 for the closed and 1 for the open shell fock matrix
// shelli and shellj are 0 for closed, 1 for open, and 2 for virtual
int index(int hindex, int shelli, int shellj);
// converts an occupation number to a shell number
int shell(double);
double& coef(int i, int j, int k) { return coef_[index(i,j,k)]; }
public:
AccumEffectiveH(SCF*);
virtual ~AccumEffectiveH();
virtual void process(SCMatrixBlockIter&,SCMatrixBlockIter&);
};
// Guest & Saunders general form
// C O V
// ----------
// | |
// C | fc |
// | |
// -------------------
// | | |
// O | 2fc-fo | fc |
// | | |
// ----------------------------
// | | | |
// V | fc | fo | fc |
// | | | |
// ----------------------------
class GSGeneralEffH: public AccumEffectiveH {
protected:
void init();
public:
GSGeneralEffH(SCF*);
~GSGeneralEffH();
};
// Guest & Saunders' form for high spin
// C O V
// ----------
// | |
// C | 2fc-fo |
// | |
// -------------------
// | | |
// O | 2fc-fo | 2fc-fo |
// | | |
// ----------------------------
// | | | |
// V | fc | fo | 2fc-fo |
// | | | |
// ----------------------------
class GSHighSpinEffH: public AccumEffectiveH {
protected:
void init();
public:
GSHighSpinEffH(SCF*);
~GSHighSpinEffH();
};
// test form
// C O V
// ----------
// | |
// C | fo |
// | |
// -------------------
// | | |
// O | 2fc-fo | fo |
// | | |
// ----------------------------
// | | | |
// V | fc | fo | fo |
// | | | |
// ----------------------------
class TestEffH: public AccumEffectiveH {
protected:
void init();
public:
TestEffH(SCF*);
~TestEffH();
};
// form for converged wavefunction
// C O V
// ----------
// | |
// C | fc |
// | |
// -------------------
// | | |
// O | 2fc-fo | fo |
// | | |
// ----------------------------
// | | | |
// V | fc | fo | fo |
// | | | |
// ----------------------------
class PsiEffH: public AccumEffectiveH {
protected:
void init();
public:
PsiEffH(SCF*);
~PsiEffH();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: