Commit 8db1cbd9 by Francois Gygi

print empty row error for all k points.


git-svn-id: http://qboxcode.org/svn/qb/trunk@796 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 5d398488
......@@ -15,7 +15,7 @@
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.57 2010-04-16 21:42:46 fgygi Exp $
// $Id: BOSampleStepper.C,v 1.58 2010-05-10 20:51:55 fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -492,17 +492,25 @@ void BOSampleStepper::step(int niter)
// Recalculate ground state wavefunctions
#ifdef DEBUG
double sum = s_.wf.sd(0,0)->empty_row_error() ;
if ( onpe0 )
{
cout.setf(ios::scientific,ios::floatfield);
cout << " sd empty row error: " << sum << endl;
}
sum = s_.wf.sd(0,0)->g0_imag_error() ;
if ( onpe0 )
for ( int ispin = 0; ispin < nspin; ispin++ )
{
cout.setf(ios::scientific,ios::floatfield);
cout << " sd g0 imag error: " << sum << endl;
for ( int ikp = 0; ikp < s_.wf.nkp(); ikp++ )
{
double sum = s_.wf.sd(ispin,ikp)->empty_row_error() ;
if ( onpe0 )
{
cout.setf(ios::scientific,ios::floatfield);
cout << " sd empty row error: ispin="
<< ispin << " ikp=" << ikp << " " << sum << endl;
}
sum = s_.wf.sd(ispin,ikp)->g0_imag_error() ;
if ( onpe0 )
{
cout.setf(ios::scientific,ios::floatfield);
cout << " sd g0 imag error: ispin="
<< ispin << " ikp=" << ikp << " " << sum << endl;
}
}
}
#endif
// wavefunction extrapolation
......
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