scextrap.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。

//
// scextrap.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[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 <util/state/stateio.h>
#include <math/optimize/scextrap.h>

using namespace sc;

static ClassDesc SCExtrapData_cd(
  typeid(SCExtrapData),"SCExtrapData",1,"public SavableState",
  0, 0, 0);

SCExtrapData::SCExtrapData()
{
}

SCExtrapData::SCExtrapData(StateIn& s) :
  SavableState(s)
{
}

SCExtrapData::~SCExtrapData()
{
}

void
SCExtrapData::save_data_state(StateOut& s)
{
}

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

static ClassDesc SCExtrapError_cd(
  typeid(SCExtrapError),"SCExtrapError",1,"public SavableState",
  0, 0, 0);

SCExtrapError::SCExtrapError()
{
}

SCExtrapError::SCExtrapError(StateIn& s) :
  SavableState(s)
{
}

SCExtrapError::~SCExtrapError()
{
}

void
SCExtrapError::save_data_state(StateOut& s)
{
}

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

static ClassDesc SelfConsistentExtrapolation_cd(
  typeid(SelfConsistentExtrapolation),"SelfConsistentExtrapolation",1,"public SavableState",
  0, 0, 0);

SelfConsistentExtrapolation::SelfConsistentExtrapolation()
{
  errorset_ = 0;
  tolerance_ = 1.0e-8;
}

SelfConsistentExtrapolation::SelfConsistentExtrapolation(StateIn& s) :
  SavableState(s)
{
  s.get(error_);
  s.get(errorset_);
  s.get(tolerance_);
}

SelfConsistentExtrapolation::SelfConsistentExtrapolation(
    const Ref<KeyVal>&keyval)
{
  errorset_ = 0;
  tolerance_ = keyval->doublevalue("tolerance");
  if (keyval->error() != KeyVal::OK) tolerance_ = 1.0e-8;
}

SelfConsistentExtrapolation::~SelfConsistentExtrapolation()
{
}

void
SelfConsistentExtrapolation::save_data_state(StateOut& s)
{
  s.put(error_);
  s.put(errorset_);
  s.put(tolerance_);
}

void
SelfConsistentExtrapolation::start_extrapolation()
{
}

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

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