////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or .
//
////////////////////////////////////////////////////////////////////////////////
//
// BisectionCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
#ifndef BISECTIONCMD_H
#define BISECTIONCMD_H
#include
#include "UserInterface.h"
#include "Sample.h"
#include
#include
#include "Bisection.h"
#include "Timer.h"
class BisectionCmd : public Cmd
{
public:
Sample *s;
BisectionCmd(Sample *sample) : s(sample) {};
const char *name(void) const { return "bisection"; }
const char *help_msg(void) const
{
return
"\n bisection\n\n"
" syntax: bisection lx ly lz threshold\n\n"
" The bisection command performs recursive bisection on the\n"
" wavefunctions.\n\n";
}
int action(int argc, char **argv)
{
if ( argc != 5 )
{
if ( ui->onpe0() )
{
cout << " use: bisection lx ly lz threshold" << endl;
}
return 1;
}
Timer tm;
Wavefunction &wf=s->wf;
double epsilon=atof(argv[4]);
int nLevels[3];
nLevels[0]=atoi(argv[1]);
nLevels[1]=atoi(argv[2]);
nLevels[2]=atoi(argv[3]);
tm.reset();
for ( int ispin = 0; ispin < wf.nspin(); ispin++ )
{
SlaterDet& sd = *wf.sd(0,0);
Bisection bisection(sd,nLevels);
const int maxsweep = 20;
const double tol = 1.e-8;
tm.start();
bisection.compute_transform(sd,maxsweep,tol);
bisection.compute_localization(epsilon);
bisection.forward(sd);
tm.stop();
vector localization = bisection.localization();
if ( ui->onpe0() )
{
cout << " BisectionCmd: lx=" << nLevels[0]
<< " ly=" << nLevels[1]
<< " lz=" << nLevels[2]
<< " threshold=" << epsilon << endl;
// print localization vectors and overlaps
int sum = 0;
const int nst = localization.size();
for ( int i = 0; i < nst; i++ )
{
int count = 0;
for ( int j = 0; j < nst; j++ )
{
if ( bisection.overlap(i,j) )
count++;
}
cout << "localization[" << i << "]: "
<< localization[i] << " "
<< bitset<30>(localization[i])
<< " size: " << bisection.size(i)
<< " overlaps: " << count << endl;
sum += count;
}
cout << " Bisection: total size: ispin=" << ispin
<< ": " << bisection.total_size() << endl;
cout << " Bisection: pair fraction: ispin=" << ispin
<< ": " << bisection.pair_fraction() << endl;
}
}
if ( ui->onpe0() )
cout << " Bisection: time=" << tm.real() << endl;
return 0;
}
};
#endif