scfops.cc

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// scfden.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <[e-mail]>
// 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.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include <math/scmat/offset.h>
#include <math/scmat/blkiter.h>

#include <chemistry/qc/scf/scfops.h>

using namespace sc;

SCFEnergy::SCFEnergy()
  : eelec(0), deferred_(0)
{
}

SCFEnergy::~SCFEnergy()
{
}

int
SCFEnergy::has_collect()
{
  return 1;
}

void
SCFEnergy::defer_collect(int h)
{
  deferred_=h;
}

void
SCFEnergy::collect(const Ref<MessageGrp>&grp)
{
  if (!deferred_)
    grp->sum(eelec);
}

double
SCFEnergy::result()
{
  return eelec;
}

void
SCFEnergy::reset()
{
  eelec=0.0;
}

void
SCFEnergy::process(SCMatrixBlockIter&i, SCMatrixBlockIter&j)
{
  for (i.reset(), j.reset(); i && j; i++, j++) {
    int ii=i.i(); int jj=j.j();
    eelec += (ii==jj) ? 0.5*j.get()*i.get() : i.get()*j.get();
  }
}

//////////////////////////////////////////////////////////////////////////////

LevelShift::LevelShift(SCF *s) :
  scf_(s)
{
  shift=0.0;
}

LevelShift::~LevelShift()
{
}

int
LevelShift::has_side_effects()
{
  return 1;
}

void
LevelShift::set_shift(double s)
{
  shift=s;
}

void
LevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->occupation(ir,i.i());
    
    if (occi==scf_->occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

ALevelShift::ALevelShift(SCF *s) :
  LevelShift(s)
{
}

ALevelShift::~ALevelShift()
{
}

void
ALevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->alpha_occupation(ir,i.i());
    
    if (occi==scf_->alpha_occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

BLevelShift::BLevelShift(SCF *s) :
  LevelShift(s)
{
}

BLevelShift::~BLevelShift()
{
}

void
BLevelShift::process(SCMatrixBlockIter& i)
{
  int ir=current_block();
  for (i.reset(); i; i++) {
    if (i.i() != i.j())
      continue;
    
    double occi = scf_->beta_occupation(ir,i.i());
    
    if (occi==scf_->beta_occupation(ir,0))
      i.set(i.get()-shift);
    else if (occi>0.0)
      i.set(i.get()-0.5*shift);
  }
}

//////////////////////////////////////////////////////////////////////////////

MOLagrangian::MOLagrangian(SCF *s) :
  scf_(s)
{
}

MOLagrangian::~MOLagrangian()
{
}

int
MOLagrangian::has_side_effects()
{
  return 1;
}

void
MOLagrangian::process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2)
{
  int ir=current_block();

  for (bi1.reset(), bi2.reset(); bi1 && bi2; bi1++, bi2++) {
    double occi = scf_->occupation(ir,bi1.i());
    double occj = scf_->occupation(ir,bi1.j());

    if (occi > 0.0 && occi < 2.0 && occj > 0.0 && occj < 2.0)
      bi1.set(bi2.get());
    else if (occi==0.0)
      bi1.set(0.0);
  }
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: