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 @@ ...@@ -3,17 +3,17 @@
// MDIonicStepper.C // 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" #include "MDIonicStepper.h"
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
void MDIonicStepper::update(const vector<vector< double> >& fion) void MDIonicStepper::update(const vector<vector< double> >& fion)
{ {
eta_ = 0.0;
// Verlet update // Verlet update
if ( thermostat_ ) if ( thermostat_ )
{ {
eta_ = 0.0;
double ekin_ion = 0.0; double ekin_ion = 0.0;
// compute damping factor eta // compute damping factor eta
// compute ekin_ion and temp_ion before step using a first order // compute ekin_ion and temp_ion before step using a first order
......
...@@ -3,7 +3,7 @@ ...@@ -3,7 +3,7 @@
// MDIonicStepper.h: // 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 #ifndef MDIONICSTEPPER_H
#define MDIONICSTEPPER_H #define MDIONICSTEPPER_H
...@@ -29,7 +29,7 @@ class MDIonicStepper : public IonicStepper ...@@ -29,7 +29,7 @@ class MDIonicStepper : public IonicStepper
thermostat_ = ( s.ctrl.thermostat == "ON" ); thermostat_ = ( s.ctrl.thermostat == "ON" );
th_temp_ = s.ctrl.th_temp; th_temp_ = s.ctrl.th_temp;
th_time_ = s.ctrl.th_time; th_time_ = s.ctrl.th_time;
eta_ = s.ctrl.pdamp; eta_ = 0.0;
taum_.resize(tau0_.size()); taum_.resize(tau0_.size());
for ( int is = 0; is < taum_.size(); is++ ) for ( int is = 0; is < taum_.size(); is++ )
taum_[is].resize(tau0_[is].size()); taum_[is].resize(tau0_[is].size());
...@@ -39,7 +39,6 @@ class MDIonicStepper : public IonicStepper ...@@ -39,7 +39,6 @@ class MDIonicStepper : public IonicStepper
void preprocess(const vector<vector<double> >& fion) { stoermer_start(fion);} void preprocess(const vector<vector<double> >& fion) { stoermer_start(fion);}
void postprocess(const vector<vector<double> >& fion) { stoermer_end(fion);} void postprocess(const vector<vector<double> >& fion) { stoermer_end(fion);}
double eta(void) const { return eta_; } double eta(void) const { return eta_; }
void set_eta(double x) { eta_ = x; }
}; };
#endif #endif
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