MDWavefunctionStepper.h 799 Bytes
Newer Older
1 2 3 4 5
////////////////////////////////////////////////////////////////////////////////
//
// MDWavefunctionStepper.h
//
////////////////////////////////////////////////////////////////////////////////
6
// $Id: MDWavefunctionStepper.h,v 1.2 2004-02-04 19:55:16 fgygi Exp $
7 8 9 10 11 12 13 14 15

#ifndef MDWAVEFUNCTIONSTEPPER_H
#define MDWAVEFUNCTIONSTEPPER_H

#include "WavefunctionStepper.h"

class MDWavefunctionStepper : public WavefunctionStepper
{
  private:
16

17
  double dt_, dt2bye_;
18

19 20 21 22 23 24 25 26 27 28 29 30 31 32
  double ekin_ep_, ekin_em_;
  double ekin_eh(void);

  public:

  void update(Wavefunction& dwf);
  void stoermer_start(Wavefunction& dwf);
  void stoermer_end(Wavefunction& dwf);
  double ekin(void) const { return 0.5*(ekin_ep_ + ekin_em_); }

  MDWavefunctionStepper(Sample& s, TimerMap& tmap);
  ~MDWavefunctionStepper() {};
};
#endif