scfops.h
//
// scfden.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.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_scfops_h
#define _chemistry_qc_scf_scfops_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math/scmat/elemop.h>
#include <math/scmat/blocked.h>
#include <chemistry/qc/scf/scf.h>
namespace sc {
class SCFEnergy : public SCElementOp2 {
private:
double eelec;
int deferred_;
public:
SCFEnergy();
~SCFEnergy();
int has_collect();
void defer_collect(int h);
void collect(const Ref<MessageGrp>&grp);
double result();
void reset();
void process(SCMatrixBlockIter&i, SCMatrixBlockIter&j);
};
class LevelShift : public BlockedSCElementOp {
protected:
SCF *scf_;
double shift;
public:
LevelShift(SCF*);
~LevelShift();
int has_side_effects();
void set_shift(double);
void process(SCMatrixBlockIter&);
};
class ALevelShift : public LevelShift {
public:
ALevelShift(SCF*);
~ALevelShift();
void process(SCMatrixBlockIter&);
};
class BLevelShift : public LevelShift {
public:
BLevelShift(SCF*);
~BLevelShift();
void process(SCMatrixBlockIter&);
};
// MO lagrangian
// c o v
// c |FC|FC| 0|
// ----------
// o |FC|FO| 0|
// ----------
// v | 0| 0| 0|
//
class MOLagrangian : public BlockedSCElementOp2 {
private:
SCF *scf_;
public:
MOLagrangian(SCF* s);
~MOLagrangian();
int has_side_effects();
void process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2);
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: