//////////////////////////////////////////////////////////////////////////////// // // MDWavefunctionStepper.h // //////////////////////////////////////////////////////////////////////////////// // $Id: MDWavefunctionStepper.h,v 1.3 2004-03-11 21:52:31 fgygi Exp $ #ifndef MDWAVEFUNCTIONSTEPPER_H #define MDWAVEFUNCTIONSTEPPER_H #include "WavefunctionStepper.h" class MDWavefunctionStepper : public WavefunctionStepper { private: double dt_, dt2bye_; double ekin_ep_, ekin_em_; double ekin_eh(void); public: void update(Wavefunction& dwf); void compute_wfm(Wavefunction& dwf); void compute_wfv(Wavefunction& dwf); double ekin(void) const { return 0.5*(ekin_ep_ + ekin_em_); } MDWavefunctionStepper(Sample& s, TimerMap& tmap); ~MDWavefunctionStepper() {}; }; #endif