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lammps/src/USER-AWPMD/atom_vec_wavepacket.h
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/* -*- 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 coeffcients: cre, cim, size is 2*N
double *cs;
///\en force on wavepacket split coeffcients: 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
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