Commit d444a8f1 by Francois Gygi

Fixed initialization of eta_


git-svn-id: http://qboxcode.org/svn/qb/trunk@148 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 8314dee6
......@@ -3,17 +3,17 @@
// MDIonicStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: MDIonicStepper.C,v 1.2 2003-11-27 01:23:22 fgygi Exp $
// $Id: MDIonicStepper.C,v 1.3 2003-12-02 20:25:28 fgygi Exp $
#include "MDIonicStepper.h"
////////////////////////////////////////////////////////////////////////////////
void MDIonicStepper::update(const vector<vector< double> >& fion)
{
eta_ = 0.0;
// Verlet update
if ( thermostat_ )
{
eta_ = 0.0;
double ekin_ion = 0.0;
// compute damping factor eta
// compute ekin_ion and temp_ion before step using a first order
......
......@@ -3,7 +3,7 @@
// MDIonicStepper.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: MDIonicStepper.h,v 1.2 2003-11-27 01:18:02 fgygi Exp $
// $Id: MDIonicStepper.h,v 1.3 2003-12-02 20:25:28 fgygi Exp $
#ifndef MDIONICSTEPPER_H
#define MDIONICSTEPPER_H
......@@ -29,7 +29,7 @@ class MDIonicStepper : public IonicStepper
thermostat_ = ( s.ctrl.thermostat == "ON" );
th_temp_ = s.ctrl.th_temp;
th_time_ = s.ctrl.th_time;
eta_ = s.ctrl.pdamp;
eta_ = 0.0;
taum_.resize(tau0_.size());
for ( int is = 0; is < taum_.size(); is++ )
taum_[is].resize(tau0_[is].size());
......@@ -39,7 +39,6 @@ class MDIonicStepper : public IonicStepper
void preprocess(const vector<vector<double> >& fion) { stoermer_start(fion);}
void postprocess(const vector<vector<double> >& fion) { stoermer_end(fion);}
double eta(void) const { return eta_; }
void set_eta(double x) { eta_ = x; }
};
#endif
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