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lammps/src/SNAP/compute_snav_atom.h
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compute_snav_atom.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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(snav/atom,ComputeSNAVAtom)
#else
#ifndef LMP_COMPUTE_SNAV_ATOM_H
#define LMP_COMPUTE_SNAV_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeSNAVAtom : public Compute {
public:
ComputeSNAVAtom(class LAMMPS *, int, char **);
~ComputeSNAVAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
private:
int nmax, njmax, diagonalstyle;
int ncoeff, twoncoeff, threencoeff, fourncoeff, fivencoeff, sixncoeff;
int ncoeffq, twoncoeffq, threencoeffq, fourncoeffq, fivencoeffq, sixncoeffq;
double **cutsq;
class NeighList *list;
double **snav;
double rcutfac;
double *radelem;
double *wjelem;
class SNA** snaptr;
double cutmax;
int quadraticflag;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute snav/atom requires a pair style be defined
Self-explanatory.
E: Compute snav/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: More than one compute snav/atom
Self-explanatory.
*/
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