Not part of this pull request

/* -*- 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 PAIR_CLASS

PairStyle(nn/snap,PairNNSNAP)

#else

#ifndef LMP_PAIR_NN_SNAP_H

#define LMP_PAIR_NN_SNAP_H

#include "pair.h"

namespace LAMMPS_NS {

class PairNNSNAP : public Pair {

public:

  PairNNSNAP(class LAMMPS *);

  ~PairNNSNAP();

  virtual void compute(int, int);

  void compute_regular(int, int);

  void compute_optimized(int, int);

  void settings(int, char **);

  virtual void coeff(int, char **);

  virtual void init_style();

  virtual double init_one(int, int);

  virtual double memory_usage();

  double rcutfac, quadraticflag; // declared public to workaround gcc 4.9

  int ncoeff;                    //  compiler bug, manifest in KOKKOS package

protected:

  int ncoeffq, ncoeffall;

  double **bvec, ***dbvec;

  class SNA** sna;

  int nmax;

  int nthreads;

  virtual void allocate();

  void read_files(char *, char *);

  inline int equal(double* x,double* y);

  inline double dist2(double* x,double* y);

  double extra_cutoff();

  void load_balance();

  void set_sna_to_shared(int snaid,int i);

  void build_per_atom_arrays();

  void compute_beta();

  int schedule_user;

  double schedule_time_guided;

  double schedule_time_dynamic;

  int ncalls_neigh;

  int do_load_balance;

  int ilistmask_max;

  int* ilistmask;

  int ghostinum;

  int ghostilist_max;

  int* ghostilist;

  int ghostnumneigh_max;

  int* ghostnumneigh;

  int* ghostneighs;

  int* ghostfirstneigh;

  int ghostneighs_total;

  int ghostneighs_max;

  int use_optimized;

  int use_shared_arrays;

  int i_max;

  int i_neighmax;

  int i_numpairs;

  int **i_pairs;

  double ***i_rij;

  int **i_inside;

  double **i_wj;

  double **i_rcutij;

  int *i_ninside;

  double ****i_uarraytot_r, ****i_uarraytot_i;

  double ******i_zarray_r, ******i_zarray_i;

#ifdef TIMING_INFO

  //  timespec starttime, endtime;

  double timers[4];

#endif

  double rcutmax;               // max cutoff for all elements

  int nelements;                // # of unique elements

  char **elements;              // names of unique elements

  double *radelem;              // element radii

  double *wjelem;               // elements weights

  double **coeffelem;           // element bispectrum coefficients

  double** beta;                // betas for all atoms in list

  int *map;                     // mapping from atom types to elements

  int twojmax, diagonalstyle, switchflag, bzeroflag;

  double rfac0, rmin0, wj1, wj2;

  int rcutfacflag, twojmaxflag; // flags for required parameters

  int beta_max;                 // length of beta

};

}

#endif

#endif

/* ERROR/WARNING messages:

E: Communication cutoff too small for SNAP micro load balancing

This can happen if you change the neighbor skin after your pair_style

command or if your box dimensions grow during a run. You can set the

cutoff explicitly via the comm_modify cutoff command.

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: Must set number of threads via package omp command

Because you are using the USER-OMP package, set the number of threads

via its settings, not by the pair_style snap nthreads setting.

W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf

Self-explanatory.

E: Incorrect args for pair coefficients

Self-explanatory.  Check the input script or data file.

E: Incorrect SNAP coeff file

UNDOCUMENTED

E: Incorrect SNAP parameter file

The file cannot be parsed correctly, check its internal syntax.

E: Pair style SNAP requires newton pair on

See the newton command.  This is a restriction to use the SNAP

potential.

E: All pair coeffs are not set

All pair coefficients must be set in the data file or by the

pair_coeff command before running a simulation.

E: Cannot open SNAP coefficient file %s

The specified SNAP coefficient file cannot be opened.  Check that the

path and name are correct.

E: Incorrect format in SNAP coefficient file

Incorrect number of words per line in the coefficient file.

E: Cannot open SNAP parameter file %s

The specified SNAP parameter file cannot be opened.  Check that the

path and name are correct.

E: Incorrect format in SNAP parameter file

Incorrect number of words per line in the parameter file.

E: Did not find all elements in SNAP coefficient file.

One or more elements listed in the pair_coeff command were not found in the coefficient file.

*/