Commit 65495e7d by Francois Gygi

minor changes


git-svn-id: http://qboxcode.org/svn/qb/trunk@322 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 7725d891
......@@ -3,7 +3,7 @@
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.18 2004-12-08 19:01:20 fgygi Exp $
// $Id: BOSampleStepper.C,v 1.19 2004-12-17 23:36:54 fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
......@@ -52,8 +52,6 @@ BOSampleStepper::~BOSampleStepper()
////////////////////////////////////////////////////////////////////////////////
void BOSampleStepper::step(int niter)
{
const bool extrapolate_wf = true;
const bool quad_extrapolation = false;
const int nempty = s_.wf.nempty();
const bool compute_eigvec = nempty > 0 || s_.ctrl.wf_diag == "T";
enum ortho_type { GRAM, LOWDIN, ORTHO_ALIGN, RICCATI };
......@@ -73,6 +71,9 @@ void BOSampleStepper::step(int niter)
const string atoms_dyn = s_.ctrl.atoms_dyn;
const string cell_dyn = s_.ctrl.cell_dyn;
const bool extrapolate_wf = true;
const bool quad_extrapolation = false;
const bool compute_hpsi = ( wf_dyn != "LOCKED" );
const bool compute_forces = ( atoms_dyn != "LOCKED" );
const bool compute_stress = ( s_.ctrl.stress == "ON" );
......@@ -239,7 +240,7 @@ void BOSampleStepper::step(int niter)
}
cout << " <econst> " << energy+ekin_ion << " </econst>\n";
cout << " <ekin_ion> " << ekin_ion << " </ekin_ion>\n";
cout << " <temp_ion> " << ionic_stepper->temp() << " </temp_ion>\n";
cout << " <temp_ion> " << temp_ion << " </temp_ion>\n";
}
}
......@@ -571,6 +572,11 @@ void BOSampleStepper::step(int niter)
cout << " <!-- BOSampleStepper: end scf iteration -->" << endl;
} // for itscf
if ( !compute_forces && !compute_stress )
if ( s_.ctxt_.onpe0() )
cout << ef_;
wf_stepper->postprocess();
}
else
......
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