localtest.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。

//
// localtest.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.
//

#include <util/misc/formio.h>
#include <util/group/pregtime.h>
#include <util/keyval/keyval.h>
#include <math/scmat/local.h>

using namespace sc;

void matrixtest(Ref<SCMatrixKit> kit, Ref<KeyVal> keyval,
                RefSCDimension d1,RefSCDimension d2,RefSCDimension d3,
                bool have_svd);

main(int argc, char *argv[])
{
  char *infile = SRCDIR "/matrixtest.in";
  
  if (argc > 1)
      infile = argv[1];

  Ref<KeyVal> keyval = new ParsedKeyVal(infile);

  Ref<MessageGrp> msg = MessageGrp::initial_messagegrp(argc, argv);

  if (msg.null()) {
      msg << keyval->describedclassvalue("messagegrp");

      if (msg.null()) {
          std::cerr << indent << "Couldn't initialize MessageGrp\n";
          abort();
        }
    }

  MessageGrp::set_default_messagegrp(msg);

  Ref<RegionTimer> tim = new ParallelRegionTimer(msg,"matrixtest",1,1);
  RegionTimer::set_default_regiontimer(tim);

  SCFormIO::set_printnode(0);

  Ref<SCMatrixKit> kit = new LocalSCMatrixKit;
  RefSCDimension d1; d1 << keyval->describedclassvalue("d1");
  RefSCDimension d2; d2 << keyval->describedclassvalue("d2");
  RefSCDimension d3; d3 << keyval->describedclassvalue("d3");

  matrixtest(kit,keyval,d1,d2,d3,true);

#if 0
  RefSCDimension m = d1;
  RefSCDimension n = d2;
  RefSCDimension p = ((m.n() < n.n()) ? m:n);
  RefSCMatrix A(m,n,kit);
  RefSCMatrix U(m,m,kit);
  RefSCMatrix V(n,n,kit);
  RefDiagSCMatrix sigma(p,kit);

  A.randomize();
  A.svd(U,sigma,V);

  A.print("A");
  U.print("U");
  (U*U.t()).print("U*U.t()");
  (U.t()*U).print("U.t()*U");
  sigma.print("sigma");
  V.print("V");
  (V*V.t()).print("V*V.t()");
  (V.t()*V).print("V.t()*V");
  RefSCMatrix sigmamat(m,n,kit);
  sigmamat.assign(0.0);
  for (i=0; i<p.n(); i++) sigmamat(i,i) = sigma(i);
  (U*sigmamat*V.t()).print("U*sigmamat*V.t()");
#endif  

  return 0;
}

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

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