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