Started on ComputeSnap

   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */

/* IDEAS

-Need to define a local array for snad on local and ghost atoms, in addition

a local vector of (1+6)*size_array_cols scalars.  

-Reverse communicate local array

-MPI Allreduce on vector 

-Copy vector and array into output array

-size_array_cols = ncoeff

-size_array_rows = total number of atoms

-Boom!

 */

#include "compute_snap.h"

#include <cstring>

#include <cstdlib>

  if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2;

  yoffset = nperdim;

  zoffset = 2*nperdim;

  size_peratom_cols = 3*nperdim*atom->ntypes;

  size_array_rows = total number of atoms

  size_array_cols = 3*nperdim*atom->ntypes;

  comm_reverse = size_peratom_cols;

  nmax = 0;

  if (atom->nmax > nmax) {

    memory->destroy(snap);

    nmax = atom->nmax;

    memory->create(snap,nmax,size_peratom_cols,

    memory->create(snap,size_array_rows,size_array_cols,

                   "snap:snap");

    array = snap;

  }