Commit bb366378 by Francois Gygi

use confinement if ecuts>0


git-svn-id: http://qboxcode.org/svn/qb/trunk@185 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 9f8c0321
......@@ -3,7 +3,7 @@
// CPSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CPSampleStepper.C,v 1.3 2004-03-11 21:52:32 fgygi Exp $
// $Id: CPSampleStepper.C,v 1.4 2004-03-15 21:49:38 fgygi Exp $
#include "CPSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -52,6 +52,7 @@ void CPSampleStepper::step(int niter)
const bool compute_hpsi = true;
const bool compute_forces = ( atoms_dyn != "LOCKED" );
const bool compute_stress = ( s_.ctrl.stress == "ON" );
const bool use_confinement = ( s_.ctrl.ecuts > 0.0 );
CellStepper* cell_stepper = 0;
if ( cell_dyn == "SD" )
......@@ -87,7 +88,7 @@ void CPSampleStepper::step(int niter)
cout.setf(ios::right,ios::adjustfield);
cout << " <ekin> " << setprecision(8)
<< setw(15) << ef_.ekin() << " </ekin>\n";
if ( compute_stress )
if ( use_confinement )
{
cout << " <econf_int> " << setw(15) << ef_.econf()
<< " </econf_int>\n";
......
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