text: /* -*- c++ -*- ----------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     http://lammps.sandia.gov, Sandia National Laboratories
     Steve Plimpton, sjplimp@sandia.gov
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
     certain rights in this software.  This software is distributed under
     the GNU General Public License.
  
     See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
  
  /* ----------------------------------------------------------------------
     Contributing author: Ilya Valuev (JIHT RAS)
  ------------------------------------------------------------------------- */
  
  
  #ifdef ATOM_CLASS
  
  AtomStyle(wavepacket,AtomVecWavepacket)
  
  #else
  
  #ifndef LMP_ATOM_VEC_WAVEPACKET_H
  #define LMP_ATOM_VEC_WAVEPACKET_H
  
  #include "atom_vec.h"
  
  namespace LAMMPS_NS {
  
  class AtomVecWavepacket : public AtomVec {
  public:
    AtomVecWavepacket(class LAMMPS *);
    ~AtomVecWavepacket() {}
    void grow(int);
    void grow_reset();
    void copy(int, int, int);
    void force_clear(int, size_t);
    int pack_comm(int, int *, double *, int, int *);
    int pack_comm_vel(int, int *, double *, int, int *);
    int pack_comm_hybrid(int, int *, double *);
    void unpack_comm(int, int, double *);
    void unpack_comm_vel(int, int, double *);
    int unpack_comm_hybrid(int, int, double *);
    int pack_reverse(int, int, double *);
    int pack_reverse_hybrid(int, int, double *);
    void unpack_reverse(int, int *, double *);
    int unpack_reverse_hybrid(int, int *, double *);
    int pack_border(int, int *, double *, int, int *);
    int pack_border_vel(int, int *, double *, int, int *);
    int pack_border_hybrid(int, int *, double *);
    void unpack_border(int, int, double *);
    void unpack_border_vel(int, int, double *);
    int unpack_border_hybrid(int, int, double *);
    int pack_exchange(int, double *);
    int unpack_exchange(double *);
    int size_restart();
    int pack_restart(int, double *);
    int unpack_restart(double *);
    void create_atom(int, double *);
    void data_atom(double *, imageint, char **);
    int data_atom_hybrid(int, char **);
    void data_vel(int, char **);
    int data_vel_hybrid(int, char **);
    void pack_data(double **);
    int pack_data_hybrid(int, double *);
    void write_data(FILE *, int, double **);
    int write_data_hybrid(FILE *, double *);
    void pack_vel(double **);
    int pack_vel_hybrid(int, double *);
    void write_vel(FILE *, int, double **);
    int write_vel_hybrid(FILE *, double *);
    int property_atom(char *);
    void pack_property_atom(int, double *, int, int);
    bigint memory_usage();
  
  private:
    tagint *tag;
    int *type,*mask;
    imageint *image;
    double **x,**v,**f;
  
    ///\en spin: -1 or 1 for electron, 0 for ion (compatible with eff)
    int *spin;
    ///\en charge: must be specified in the corresponding units (-1 for electron in real units, eff compatible)
    double *q;
    ///\en width of the wavepacket (compatible with eff)
    double *eradius;
    ///\en width velocity for the wavepacket (compatible with eff)
    double *ervel;
    ///\en (generalized) force on width  (compatible with eff)
    double *erforce;
  
    // AWPMD- specific:
    ///\en electron tag: must be the same for the WPs belonging to the same electron
    int *etag;
    ///\en wavepacket split coefficients: cre, cim, size is 2*N
    double *cs;
    ///\en force on wavepacket split coefficients: re, im, size is 2*N
    double *csforce;
    ///\en (generalized) force on velocity, size is 3*N
    double *vforce;
     ///\en (generalized) force on radius velocity, size is N
    double *ervelforce;
  };
  
  }
  
  #endif
  #endif
  