compute_bispectrum

  }

}

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

   compute bispectrum

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

void PairSNAP::compute_bispectrum()

{

  int i;

  int *type = atom->type;

  for (int ii = 0; ii < list->inum; ii++) {

    i = list->ilist[ii];

    const int itype = type[i];

    const int ielem = map[itype];

    double* coeffi = coeffelem[ielem];

    snaptr->compute_bi();

    snaptr->copy_bi2bvec();

    for (int k = 0; k < ncoeff; k++)

      bispectrum[ii][k] = snaptr->bvec[k];

  }

}

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

   allocate all arrays

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