Commit 72af15c5 by Francois Gygi

added ekin_stepper to econst


git-svn-id: http://qboxcode.org/svn/qb/trunk@777 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 23ee1533
......@@ -15,7 +15,7 @@
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.56 2010-04-07 03:18:55 fgygi Exp $
// $Id: BOSampleStepper.C,v 1.57 2010-04-16 21:42:46 fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -443,7 +443,13 @@ void BOSampleStepper::step(int niter)
}
}
cout << "</atomset>" << endl;
cout << " <econst> " << energy+ekin_ion << " </econst>\n";
// compute the kinetic energy of the stepper e.g. in the
// BDP thermostat
double ekin_stepper;
if ( ionic_stepper != 0 )
ekin_stepper = ionic_stepper->ekin_stepper();
cout << " <econst> " << energy+ekin_ion+ekin_stepper << " </econst>\n";
cout << " <ekin_ion> " << ekin_ion << " </ekin_ion>\n";
cout << " <temp_ion> " << temp_ion << " </temp_ion>\n";
}
......
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