lammps/src/MANYBODY/pair_airebo.cpp

/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Ase Henry (MIT)
   Bugfixes and optimizations:
     Marcel Fallet & Steve Stuart (Clemson), Axel Kohlmeyer (Temple U),
     Markus Hoehnerbach (RWTH Aachen), Cyril Falvo (Universite Paris Sud)
   AIREBO-M modification to optionally replace LJ with Morse potentials.
     Thomas C. O'Connor (JHU) 2014
------------------------------------------------------------------------- */

#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <mpi.h>
#include "pair_airebo.h"
#include "atom.h"
#include "neighbor.h"
#include "force.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "my_page.h"
#include "math_const.h"
#include "math_special.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;
using namespace MathConst;
using namespace MathSpecial;

#define MAXLINE 1024
#define TOL 1.0e-9
#define PGDELTA 1

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

PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
{
  single_enable = 0;
  restartinfo = 0;
  one_coeff = 1;
  ghostneigh = 1;
  ljflag = torflag = 1;
  morseflag = 0;

  nextra = 3;
  pvector = new double[nextra];

  maxlocal = 0;
  REBO_numneigh = NULL;
  REBO_firstneigh = NULL;
  ipage = NULL;
  pgsize = oneatom = 0;

  nC = nH = NULL;
  map = NULL;
  manybody_flag = 1;

  sigwid = 0.84;
  sigcut = 3.0;
  sigmin = sigcut - sigwid;
}

/* ----------------------------------------------------------------------
   check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */

PairAIREBO::~PairAIREBO()
{
  memory->destroy(REBO_numneigh);
  memory->sfree(REBO_firstneigh);
  delete [] ipage;
  memory->destroy(nC);
  memory->destroy(nH);
  delete [] pvector;

  if (allocated) {
    memory->destroy(setflag);
    memory->destroy(cutsq);
    memory->destroy(cutghost);

    memory->destroy(cutljsq);
    memory->destroy(lj1);
    memory->destroy(lj2);
    memory->destroy(lj3);
    memory->destroy(lj4);
    delete [] map;
  }
}

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

void PairAIREBO::compute(int eflag, int vflag)
{
  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = vflag_fdotr = vflag_atom = 0;
  pvector[0] = pvector[1] = pvector[2] = 0.0;

  REBO_neigh();
  FREBO(eflag,vflag);
  if (ljflag) FLJ(eflag,vflag);
  if (torflag) TORSION(eflag,vflag);

  if (vflag_fdotr) virial_fdotr_compute();
}

/* ----------------------------------------------------------------------
   allocate all arrays
------------------------------------------------------------------------- */

void PairAIREBO::allocate()
{
  allocated = 1;
  int n = atom->ntypes;

  memory->create(setflag,n+1,n+1,"pair:setflag");
  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      setflag[i][j] = 0;

  memory->create(cutsq,n+1,n+1,"pair:cutsq");
  memory->create(cutghost,n+1,n+1,"pair:cutghost");

  // only sized by C,H = 2 types

  memory->create(cutljsq,2,2,"pair:cutljsq");
  memory->create(lj1,2,2,"pair:lj1");
  memory->create(lj2,2,2,"pair:lj2");
  memory->create(lj3,2,2,"pair:lj3");
  memory->create(lj4,2,2,"pair:lj4");

  map = new int[n+1];
}

/* ----------------------------------------------------------------------
   global settings
------------------------------------------------------------------------- */

void PairAIREBO::settings(int narg, char **arg)
{
  if (narg != 1 && narg != 3 && narg != 4)
    error->all(FLERR,"Illegal pair_style command");

  cutlj = force->numeric(FLERR,arg[0]);

  if (narg >= 3) {
    ljflag = force->inumeric(FLERR,arg[1]);
    torflag = force->inumeric(FLERR,arg[2]);
  }
  if (narg == 4) {
    sigcut = cutlj;
    sigmin = force->numeric(FLERR,arg[3]);
    sigwid = sigcut - sigmin;
  }

  // this one parameter for C-C interactions is different in AIREBO vs REBO
  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)

  PCCf_2_0 = -0.0276030;
}

/* ----------------------------------------------------------------------
   set coeffs for one or more type pairs
------------------------------------------------------------------------- */

void PairAIREBO::coeff(int narg, char **arg)
{
  if (!allocated) allocate();

  if (narg != 3 + atom->ntypes)
    error->all(FLERR,"Incorrect args for pair coefficients");

  // insure I,J args are * *

  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
    error->all(FLERR,"Incorrect args for pair coefficients");

  // read args that map atom types to C and H
  // map[i] = which element (0,1) the Ith atom type is, -1 if NULL

  for (int i = 3; i < narg; i++) {
    if (strcmp(arg[i],"NULL") == 0) {
      map[i-2] = -1;
      continue;
    } else if (strcmp(arg[i],"C") == 0) {
      map[i-2] = 0;
    } else if (strcmp(arg[i],"H") == 0) {
      map[i-2] = 1;
    } else error->all(FLERR,"Incorrect args for pair coefficients");
  }

  // read potential file and initialize fitting splines

  read_file(arg[2]);
  spline_init();

  // clear setflag since coeff() called once with I,J = * *

  int n = atom->ntypes;
  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      setflag[i][j] = 0;

  // set setflag i,j for type pairs where both are mapped to elements

  int count = 0;
  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      if (map[i] >= 0 && map[j] >= 0) {
        setflag[i][j] = 1;
        count++;
      }

  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}

/* ----------------------------------------------------------------------
   init specific to this pair style
------------------------------------------------------------------------- */

void PairAIREBO::init_style()
{
  if (atom->tag_enable == 0)
    error->all(FLERR,"Pair style AIREBO requires atom IDs");
  if (force->newton_pair == 0)
    error->all(FLERR,"Pair style AIREBO requires newton pair on");

  // need a full neighbor list, including neighbors of ghosts

  int irequest = neighbor->request(this,instance_me);
  neighbor->requests[irequest]->half = 0;
  neighbor->requests[irequest]->full = 1;
  neighbor->requests[irequest]->ghost = 1;

  // local REBO neighbor list
  // create pages if first time or if neighbor pgsize/oneatom has changed

  int create = 0;
  if (ipage == NULL) create = 1;
  if (pgsize != neighbor->pgsize) create = 1;
  if (oneatom != neighbor->oneatom) create = 1;

  if (create) {
    delete [] ipage;
    pgsize = neighbor->pgsize;
    oneatom = neighbor->oneatom;

    int nmypage= comm->nthreads;
    ipage = new MyPage<int>[nmypage];
    for (int i = 0; i < nmypage; i++)
      ipage[i].init(oneatom,pgsize,PGDELTA);
  }
}

/* ----------------------------------------------------------------------
   init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */

double PairAIREBO::init_one(int i, int j)
{
  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

  // convert to C,H types

  int ii = map[i];
  int jj = map[j];

  // use C-C values for these cutoffs since C atoms are biggest

  // cut3rebo = 3 REBO distances

  cut3rebo = 3.0 * rcmax[0][0];

  // cutljrebosq = furthest distance from an owned atom a ghost atom can be
  //               to need its REBO neighs computed
  // interaction = M-K-I-J-L-N with I = owned and J = ghost
  //   this insures N is in the REBO neigh list of L
  //   since I-J < rcLJmax and J-L < rmax

  double cutljrebo = rcLJmax[0][0] + rcmax[0][0];
  cutljrebosq = cutljrebo * cutljrebo;

  // cutmax = furthest distance from an owned atom
  //          at which another atom will feel force, i.e. the ghost cutoff
  // for REBO term in potential:
  //   interaction = M-K-I-J-L-N with I = owned and J = ghost
  //   I to N is max distance = 3 REBO distances
  // for LJ term in potential:
  //   short interaction = M-K-I-J-L-N with I = owned, J = ghost, I-J < rcLJmax
  //   rcLJmax + 2*rcmax, since I-J < rcLJmax and J-L,L-N = REBO distances
  //   long interaction = I-J with I = owned and J = ghost
  //   cutlj*sigma, since I-J < LJ cutoff
  // cutghost = REBO cutoff used in REBO_neigh() for neighbors of ghosts

  double cutmax = cut3rebo;
  if (ljflag) {
    cutmax = MAX(cutmax,rcLJmax[0][0] + 2.0*rcmax[0][0]);
    cutmax = MAX(cutmax,cutlj*sigma[0][0]);
  }

  cutghost[i][j] = rcmax[ii][jj];
  cutljsq[ii][jj] = cutlj*sigma[ii][jj] * cutlj*sigma[ii][jj];

  if (morseflag) {

    // using LJ precomputed parameter arrays to store values for Morse potential

    lj1[ii][jj] = epsilonM[ii][jj] * exp(alphaM[ii][jj]*reqM[ii][jj]);
    lj2[ii][jj] = exp(alphaM[ii][jj]*reqM[ii][jj]);
    lj3[ii][jj] = 2*epsilonM[ii][jj]*alphaM[ii][jj]*exp(alphaM[ii][jj]*reqM[ii][jj]);
    lj4[ii][jj] = alphaM[ii][jj];

  } else {

    lj1[ii][jj] = 48.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
    lj2[ii][jj] = 24.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
    lj3[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
    lj4[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
  }

  cutghost[j][i] = cutghost[i][j];
  cutljsq[jj][ii] = cutljsq[ii][jj];
  lj1[jj][ii] = lj1[ii][jj];
  lj2[jj][ii] = lj2[ii][jj];
  lj3[jj][ii] = lj3[ii][jj];
  lj4[jj][ii] = lj4[ii][jj];

  return cutmax;
}

/* ----------------------------------------------------------------------
   create REBO neighbor list from main neighbor list
   REBO neighbor list stores neighbors of ghost atoms
------------------------------------------------------------------------- */

void PairAIREBO::REBO_neigh()
{
  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
  double xtmp,ytmp,ztmp,delx,dely,delz,rsq,dS;
  int *ilist,*jlist,*numneigh,**firstneigh;
  int *neighptr;

  double **x = atom->x;
  int *type = atom->type;

  if (atom->nmax > maxlocal) {
    maxlocal = atom->nmax;
    memory->destroy(REBO_numneigh);
    memory->sfree(REBO_firstneigh);
    memory->destroy(nC);
    memory->destroy(nH);
    memory->create(REBO_numneigh,maxlocal,"AIREBO:numneigh");
    REBO_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
                                               "AIREBO:firstneigh");
    memory->create(nC,maxlocal,"AIREBO:nC");
    memory->create(nH,maxlocal,"AIREBO:nH");
  }

  allnum = list->inum + list->gnum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;

  // store all REBO neighs of owned and ghost atoms
  // scan full neighbor list of I

  ipage->reset();

  for (ii = 0; ii < allnum; ii++) {
    i = ilist[ii];

    n = 0;
    neighptr = ipage->vget();

    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    itype = map[type[i]];
    nC[i] = nH[i] = 0.0;
    jlist = firstneigh[i];
    jnum = numneigh[i];

    for (jj = 0; jj < jnum; jj++) {
      j = jlist[jj];
      j &= NEIGHMASK;
      jtype = map[type[j]];
      delx = xtmp - x[j][0];
      dely = ytmp - x[j][1];
      delz = ztmp - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;

      if (rsq < rcmaxsq[itype][jtype]) {
        neighptr[n++] = j;
        if (jtype == 0)
          nC[i] += Sp(sqrt(rsq),rcmin[itype][jtype],rcmax[itype][jtype],dS);
        else
          nH[i] += Sp(sqrt(rsq),rcmin[itype][jtype],rcmax[itype][jtype],dS);
      }
    }

    REBO_firstneigh[i] = neighptr;
    REBO_numneigh[i] = n;
    ipage->vgot(n);
    if (ipage->status())
      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
  }
}

/* ----------------------------------------------------------------------
   REBO forces and energy
------------------------------------------------------------------------- */

void PairAIREBO::FREBO(int eflag, int vflag)
{
  int i,j,k,m,ii,inum,itype,jtype;
  tagint itag,jtag;
  double delx,dely,delz,evdwl,fpair,xtmp,ytmp,ztmp;
  double rsq,rij,wij;
  double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
  double dwij,del[3];
  int *ilist,*REBO_neighs;

  evdwl = 0.0;

  double **x = atom->x;
  double **f = atom->f;
  int *type = atom->type;
  tagint *tag = atom->tag;
  int nlocal = atom->nlocal;
  int newton_pair = force->newton_pair;

  inum = list->inum;
  ilist = list->ilist;

  // two-body interactions from REBO neighbor list, skip half of them

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    itag = tag[i];
    itype = map[type[i]];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    REBO_neighs = REBO_firstneigh[i];

    for (k = 0; k < REBO_numneigh[i]; k++) {
      j = REBO_neighs[k];
      jtag = tag[j];

      if (itag > jtag) {
        if ((itag+jtag) % 2 == 0) continue;
      } else if (itag < jtag) {
        if ((itag+jtag) % 2 == 1) continue;
      } else {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
      }

      jtype = map[type[j]];

      delx = x[i][0] - x[j][0];
      dely = x[i][1] - x[j][1];
      delz = x[i][2] - x[j][2];
      rsq = delx*delx + dely*dely + delz*delz;
      rij = sqrt(rsq);
      wij = Sp(rij,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
      if (wij <= TOL) continue;

      Qij = Q[itype][jtype];
      Aij = A[itype][jtype];
      alphaij = alpha[itype][jtype];

      VR = wij*(1.0+(Qij/rij)) * Aij*exp(-alphaij*rij);
      pre = wij*Aij * exp(-alphaij*rij);
      dVRdi = pre * ((-alphaij)-(Qij/rsq)-(Qij*alphaij/rij));
      dVRdi += VR/wij * dwij;

      VA = dVA = 0.0;
      for (m = 0; m < 3; m++) {
        term = -wij * BIJc[itype][jtype][m] * exp(-Beta[itype][jtype][m]*rij);
        VA += term;
        dVA += -Beta[itype][jtype][m] * term;
      }
      dVA += VA/wij * dwij;
      del[0] = delx;
      del[1] = dely;
      del[2] = delz;
      bij = bondorder(i,j,del,rij,VA,f,vflag_atom);
      dVAdi = bij*dVA;

      fpair = -(dVRdi+dVAdi) / rij;
      f[i][0] += delx*fpair;
      f[i][1] += dely*fpair;
      f[i][2] += delz*fpair;
      f[j][0] -= delx*fpair;
      f[j][1] -= dely*fpair;
      f[j][2] -= delz*fpair;

      if (eflag) pvector[0] += evdwl = VR + bij*VA;
      if (evflag) ev_tally(i,j,nlocal,newton_pair,
                           evdwl,0.0,fpair,delx,dely,delz);
    }
  }
}

/* ----------------------------------------------------------------------
   compute LJ forces and energy
   find 3- and 4-step paths between atoms I,J via REBO neighbor lists
------------------------------------------------------------------------- */

void PairAIREBO::FLJ(int eflag, int vflag)
{
  int i,j,k,m,ii,jj,kk,mm,inum,jnum,itype,jtype,ktype,mtype;
  int atomi,atomj,atomk,atomm;
  int testpath,npath,done;
  tagint itag,jtag;
  double evdwl,fpair,xtmp,ytmp,ztmp;
  double rsq,best,wik,wkm,cij,rij,dwij,dwik,dwkj,dwkm,dwmj;
  double delij[3],rijsq,delik[3],rik,deljk[3];
  double rkj,wkj,dC,VLJ,dVLJ,VA,Str,dStr,Stb;
  double vdw,slw,dvdw,dslw,drij,swidth,tee,tee2;
  double rljmin,rljmax;
  double delkm[3],rkm,deljm[3],rmj,wmj,r2inv,r6inv,scale,delscale[3];
  int *ilist,*jlist,*numneigh,**firstneigh;
  int *REBO_neighs_i,*REBO_neighs_k;
  double delikS[3],deljkS[3],delkmS[3],deljmS[3],delimS[3];
  double rikS,rkjS,rkmS,rmjS,wikS,dwikS;
  double wkjS,dwkjS,wkmS,dwkmS,wmjS,dwmjS;
  double fpair1,fpair2,fpair3;
  double fi[3],fj[3],fk[3],fm[3];

  // I-J interaction from full neighbor list
  // skip 1/2 of interactions since only consider each pair once

  evdwl = 0.0;
  rljmin = 0.0;
  rljmax = 0.0;

  double **x = atom->x;
  double **f = atom->f;
  tagint *tag = atom->tag;
  int *type = atom->type;
  int nlocal = atom->nlocal;
  int newton_pair = force->newton_pair;

  inum = list->inum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;

  // loop over neighbors of my atoms

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    itag = tag[i];
    itype = map[type[i]];
    atomi = i;
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    jlist = firstneigh[i];
    jnum = numneigh[i];

    for (jj = 0; jj < jnum; jj++) {
      j = jlist[jj];
      j &= NEIGHMASK;
      jtag = tag[j];

      if (itag > jtag) {
        if ((itag+jtag) % 2 == 0) continue;
      } else if (itag < jtag) {
        if ((itag+jtag) % 2 == 1) continue;
      } else {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
      }

      jtype = map[type[j]];
      atomj = j;

      delij[0] = xtmp - x[j][0];
      delij[1] = ytmp - x[j][1];
      delij[2] = ztmp - x[j][2];
      rijsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];

      // if outside of LJ cutoff, skip
      // if outside of 4-path cutoff, best = 0.0, no need to test paths
      // if outside of 2-path cutoff but inside 4-path cutoff,
      //   best = 0.0, test 3-,4-paths
      // if inside 2-path cutoff, best = wij, only test 3-,4-paths if best < 1
      npath = testpath = done = 0;
      best = 0.0;

      if (rijsq >= cutljsq[itype][jtype]) continue;
      rij = sqrt(rijsq);
      if (rij >= cut3rebo) {
        best = 0.0;
        testpath = 0;
      } else if (rij >= rcmax[itype][jtype]) {
        best = 0.0;
        testpath = 1;
      } else {
        best = Sp(rij,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
        npath = 2;
        if (best < 1.0) testpath = 1;
        else testpath = 0;
      }

      if (testpath) {

        // test all 3-body paths = I-K-J
        // I-K interactions come from atom I's REBO neighbors
        // if wik > current best, compute wkj
        // if best = 1.0, done

        REBO_neighs_i = REBO_firstneigh[i];
        for (kk = 0; kk < REBO_numneigh[i] && done==0; kk++) {
          k = REBO_neighs_i[kk];
          if (k == j) continue;
          ktype = map[type[k]];

          delik[0] = x[i][0] - x[k][0];
          delik[1] = x[i][1] - x[k][1];
          delik[2] = x[i][2] - x[k][2];
          rsq = delik[0]*delik[0] + delik[1]*delik[1] + delik[2]*delik[2];
          if (rsq < rcmaxsq[itype][ktype]) {
            rik = sqrt(rsq);
            wik = Sp(rik,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
          } else { dwik = wik = 0.0; rikS = rik = 1.0; }

          if (wik > best) {
            deljk[0] = x[j][0] - x[k][0];
            deljk[1] = x[j][1] - x[k][1];
            deljk[2] = x[j][2] - x[k][2];
            rsq = deljk[0]*deljk[0] + deljk[1]*deljk[1] + deljk[2]*deljk[2];
            if (rsq < rcmaxsq[ktype][jtype]) {
              rkj = sqrt(rsq);
              wkj = Sp(rkj,rcmin[ktype][jtype],rcmax[ktype][jtype],dwkj);
              if (wik*wkj > best) {
                best = wik*wkj;
                npath = 3;
                atomk = k;
                delikS[0] = delik[0];
                delikS[1] = delik[1];
                delikS[2] = delik[2];
                rikS = rik;
                wikS = wik;
                dwikS = dwik;
                deljkS[0] = deljk[0];
                deljkS[1] = deljk[1];
                deljkS[2] = deljk[2];
                rkjS = rkj;
                wkjS = wkj;
                dwkjS = dwkj;
                if (best == 1.0) {
                  done = 1;
                  break;
                }
              }
            }

            // test all 4-body paths = I-K-M-J
            // K-M interactions come from atom K's REBO neighbors
            // if wik*wkm > current best, compute wmj
            // if best = 1.0, done

            REBO_neighs_k = REBO_firstneigh[k];
            for (mm = 0; mm < REBO_numneigh[k] && done==0; mm++) {
              m = REBO_neighs_k[mm];
              if (m == i || m == j) continue;
              mtype = map[type[m]];
              delkm[0] = x[k][0] - x[m][0];
              delkm[1] = x[k][1] - x[m][1];
              delkm[2] = x[k][2] - x[m][2];
              rsq = delkm[0]*delkm[0] + delkm[1]*delkm[1] + delkm[2]*delkm[2];
              if (rsq < rcmaxsq[ktype][mtype]) {
                rkm = sqrt(rsq);
                wkm = Sp(rkm,rcmin[ktype][mtype],rcmax[ktype][mtype],dwkm);
              } else { dwkm = wkm = 0.0; rkmS = rkm = 1.0; }

              if (wik*wkm > best) {
                deljm[0] = x[j][0] - x[m][0];
                deljm[1] = x[j][1] - x[m][1];
                deljm[2] = x[j][2] - x[m][2];
                rsq = deljm[0]*deljm[0] + deljm[1]*deljm[1] +
                  deljm[2]*deljm[2];
                if (rsq < rcmaxsq[mtype][jtype]) {
                  rmj = sqrt(rsq);
                  wmj = Sp(rmj,rcmin[mtype][jtype],rcmax[mtype][jtype],dwmj);
                  if (wik*wkm*wmj > best) {
                    best = wik*wkm*wmj;
                    npath = 4;
                    atomk = k;
                    delikS[0] = delik[0];
                    delikS[1] = delik[1];
                    delikS[2] = delik[2];
                    rikS = rik;
                    wikS = wik;
                    dwikS = dwik;
                    atomm = m;
                    delkmS[0] = delkm[0];
                    delkmS[1] = delkm[1];
                    delkmS[2] = delkm[2];
                    rkmS = rkm;
                    wkmS = wkm;
                    dwkmS = dwkm;
                    deljmS[0] = deljm[0];
                    deljmS[1] = deljm[1];
                    deljmS[2] = deljm[2];
                    rmjS = rmj;
                    wmjS = wmj;
                    dwmjS = dwmj;
                    if (best == 1.0) {
                      done = 1;
                      break;
                    }
                  }
                }
              }
            }
          }
        }
      }

      cij = 1.0 - best;
      if (cij == 0.0) continue;

      // compute LJ forces and energy

      rljmin = sigma[itype][jtype];
      rljmax = sigcut * rljmin;
      rljmin = sigmin * rljmin;

      if (rij > rljmax) {
        slw = 0.0;
        dslw = 0.0;
      } else if (rij > rljmin) {
        drij = rij - rljmin;
        swidth = rljmax - rljmin;
        tee = drij / swidth;
        tee2 = tee*tee;
        slw = 1.0 - tee2 * (3.0 - 2.0 * tee);
        dslw = -6.0 * tee * (1.0 - tee) / swidth;
      } else {
        slw = 1.0;
        dslw = 0.0;
      }

      if (morseflag) {

        const double exr = exp(-rij*lj4[itype][jtype]);
        vdw = lj1[itype][jtype]*exr*(lj2[itype][jtype]*exr - 2);
        dvdw = lj3[itype][jtype]*exr*(1-lj2[itype][jtype]*exr);

      } else {

        r2inv = 1.0/rijsq;
        r6inv = r2inv*r2inv*r2inv;

        vdw = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
        dvdw = -r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]) / rij;
      }

      // VLJ now becomes vdw * slw, derivaties, etc.

      VLJ = vdw * slw;
      dVLJ = dvdw * slw + vdw * dslw;

      Str = Sp2(rij,rcLJmin[itype][jtype],rcLJmax[itype][jtype],dStr);
      VA = Str*cij*VLJ;
      if (Str > 0.0) {
        scale = rcmin[itype][jtype] / rij;
        delscale[0] = scale * delij[0];
        delscale[1] = scale * delij[1];
        delscale[2] = scale * delij[2];
        Stb = bondorderLJ(i,j,delscale,rcmin[itype][jtype],VA,
                          delij,rij,f,vflag_atom);
      } else Stb = 0.0;

      fpair = -(dStr * (Stb*cij*VLJ - cij*VLJ) +
                dVLJ * (Str*Stb*cij + cij - Str*cij)) / rij;

      f[i][0] += delij[0]*fpair;
      f[i][1] += delij[1]*fpair;
      f[i][2] += delij[2]*fpair;
      f[j][0] -= delij[0]*fpair;
      f[j][1] -= delij[1]*fpair;
      f[j][2] -= delij[2]*fpair;

      if (eflag) pvector[1] += evdwl = VA*Stb + (1.0-Str)*cij*VLJ;
      if (evflag) ev_tally(i,j,nlocal,newton_pair,
                           evdwl,0.0,fpair,delij[0],delij[1],delij[2]);

      if (cij < 1.0) {
        dC = Str*Stb*VLJ + (1.0-Str)*VLJ;
        if (npath == 2) {
          fpair = dC*dwij / rij;
          f[atomi][0] += delij[0]*fpair;
          f[atomi][1] += delij[1]*fpair;
          f[atomi][2] += delij[2]*fpair;
          f[atomj][0] -= delij[0]*fpair;
          f[atomj][1] -= delij[1]*fpair;
          f[atomj][2] -= delij[2]*fpair;

          if (vflag_atom) v_tally2(atomi,atomj,fpair,delij);

        } else if (npath == 3) {
          fpair1 = dC*dwikS*wkjS / rikS;
          fi[0] = delikS[0]*fpair1;
          fi[1] = delikS[1]*fpair1;
          fi[2] = delikS[2]*fpair1;
          fpair2 = dC*wikS*dwkjS / rkjS;
          fj[0] = deljkS[0]*fpair2;
          fj[1] = deljkS[1]*fpair2;
          fj[2] = deljkS[2]*fpair2;

          f[atomi][0] += fi[0];
          f[atomi][1] += fi[1];
          f[atomi][2] += fi[2];
          f[atomj][0] += fj[0];
          f[atomj][1] += fj[1];
          f[atomj][2] += fj[2];
          f[atomk][0] -= fi[0] + fj[0];
          f[atomk][1] -= fi[1] + fj[1];
          f[atomk][2] -= fi[2] + fj[2];

          if (vflag_atom)
            v_tally3(atomi,atomj,atomk,fi,fj,delikS,deljkS);

        } else if (npath == 4) {
          fpair1 = dC*dwikS*wkmS*wmjS / rikS;
          fi[0] = delikS[0]*fpair1;
          fi[1] = delikS[1]*fpair1;
          fi[2] = delikS[2]*fpair1;

          fpair2 = dC*wikS*dwkmS*wmjS / rkmS;
          fk[0] = delkmS[0]*fpair2 - fi[0];
          fk[1] = delkmS[1]*fpair2 - fi[1];
          fk[2] = delkmS[2]*fpair2 - fi[2];

          fpair3 = dC*wikS*wkmS*dwmjS / rmjS;
          fj[0] = deljmS[0]*fpair3;
          fj[1] = deljmS[1]*fpair3;
          fj[2] = deljmS[2]*fpair3;

          fm[0] = -delkmS[0]*fpair2 - fj[0];
          fm[1] = -delkmS[1]*fpair2 - fj[1];
          fm[2] = -delkmS[2]*fpair2 - fj[2];

          f[atomi][0] += fi[0];
          f[atomi][1] += fi[1];
          f[atomi][2] += fi[2];
          f[atomj][0] += fj[0];
          f[atomj][1] += fj[1];
          f[atomj][2] += fj[2];
          f[atomk][0] += fk[0];
          f[atomk][1] += fk[1];
          f[atomk][2] += fk[2];
          f[atomm][0] += fm[0];
          f[atomm][1] += fm[1];
          f[atomm][2] += fm[2];

          if (vflag_atom) {
            delimS[0] = delikS[0] + delkmS[0];
            delimS[1] = delikS[1] + delkmS[1];
            delimS[2] = delikS[2] + delkmS[2];
            v_tally4(atomi,atomj,atomk,atomm,fi,fj,fk,delimS,deljmS,delkmS);
          }
        }
      }
    }
  }
}

/* ----------------------------------------------------------------------
   torsional forces and energy
------------------------------------------------------------------------- */

void PairAIREBO::TORSION(int eflag, int vflag)
{
  int i,j,k,l,ii,inum;
  tagint itag,jtag;
  double evdwl,fpair,xtmp,ytmp,ztmp;
  double cos321;
  double w21,dw21,cos234,w34,dw34;
  double cross321[3],cross321mag,cross234[3],cross234mag;
  double w23,dw23,cw2,ekijl,Ec;
  double cw,cwnum,cwnom;
  double rij,rij2,rik,rjl,tspjik,dtsjik,tspijl,dtsijl,costmp,fcpc;
  double sin321,sin234,rjk2,rik2,ril2,rjl2;
  double rjk,ril;
  double Vtors;
  double dndij[3],tmpvec[3],dndik[3],dndjl[3];
  double dcidij,dcidik,dcidjk,dcjdji,dcjdjl,dcjdil;
  double dsidij,dsidik,dsidjk,dsjdji,dsjdjl,dsjdil;
  double dxidij,dxidik,dxidjk,dxjdji,dxjdjl,dxjdil;
  double ddndij,ddndik,ddndjk,ddndjl,ddndil,dcwddn,dcwdn,dvpdcw,Ftmp[3];
  double del32[3],rsq,r32,del23[3],del21[3],r21;
  double deljk[3],del34[3],delil[3],delkl[3],r23,r34;
  double fi[3],fj[3],fk[3],fl[3];
  int itype,jtype,ktype,ltype,kk,ll,jj;
  int *ilist,*REBO_neighs_i,*REBO_neighs_j;

  double **x = atom->x;
  double **f = atom->f;
  int *type = atom->type;
  tagint *tag = atom->tag;

  inum = list->inum;
  ilist = list->ilist;

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    itag = tag[i];
    itype = map[type[i]];
    if (itype != 0) continue;
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    REBO_neighs_i = REBO_firstneigh[i];

    for (jj = 0; jj < REBO_numneigh[i]; jj++) {
      j = REBO_neighs_i[jj];
      jtag = tag[j];

      if (itag > jtag) {
        if ((itag+jtag) % 2 == 0) continue;
      } else if (itag < jtag) {
        if ((itag+jtag) % 2 == 1) continue;
      } else {
        if (x[j][2] < ztmp) continue;
        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
      }

      jtype = map[type[j]];
      if (jtype != 0) continue;

      del32[0] = x[j][0]-x[i][0];
      del32[1] = x[j][1]-x[i][1];
      del32[2] = x[j][2]-x[i][2];
      rsq = del32[0]*del32[0] + del32[1]*del32[1] + del32[2]*del32[2];
      r32 = sqrt(rsq);
      del23[0] = -del32[0];
      del23[1] = -del32[1];
      del23[2] = -del32[2];
      r23 = r32;
      w23 = Sp(r23,rcmin[itype][jtype],rcmax[itype][jtype],dw23);

      for (kk = 0; kk < REBO_numneigh[i]; kk++) {
        k = REBO_neighs_i[kk];
        ktype = map[type[k]];
        if (k == j) continue;
        del21[0] = x[i][0]-x[k][0];
        del21[1] = x[i][1]-x[k][1];
        del21[2] = x[i][2]-x[k][2];
        rsq = del21[0]*del21[0] + del21[1]*del21[1] + del21[2]*del21[2];
        r21 = sqrt(rsq);
        cos321 = - ((del21[0]*del32[0]) + (del21[1]*del32[1]) +
                    (del21[2]*del32[2])) / (r21*r32);
        cos321 = MIN(cos321,1.0);
        cos321 = MAX(cos321,-1.0);
        sin321 = sqrt(1.0 - cos321*cos321);
        if (sin321 < TOL) continue;

        deljk[0] = del21[0]-del23[0];
        deljk[1] = del21[1]-del23[1];
        deljk[2] = del21[2]-del23[2];
        rjk2 = deljk[0]*deljk[0] + deljk[1]*deljk[1] + deljk[2]*deljk[2];
        rjk=sqrt(rjk2);
        rik2 = r21*r21;
        w21 = Sp(r21,rcmin[itype][ktype],rcmax[itype][ktype],dw21);

        rij = r32;
        rik = r21;
        rij2 = r32*r32;
        rik2 = r21*r21;
        costmp = 0.5*(rij2+rik2-rjk2)/rij/rik;
        tspjik = Sp2(costmp,thmin,thmax,dtsjik);
        dtsjik = -dtsjik;

        REBO_neighs_j = REBO_firstneigh[j];
        for (ll = 0; ll < REBO_numneigh[j]; ll++) {
          l = REBO_neighs_j[ll];
          ltype = map[type[l]];
          if (l == i || l == k) continue;
          del34[0] = x[j][0]-x[l][0];
          del34[1] = x[j][1]-x[l][1];
          del34[2] = x[j][2]-x[l][2];
          rsq = del34[0]*del34[0] + del34[1]*del34[1] + del34[2]*del34[2];
          r34 = sqrt(rsq);
          cos234 = (del32[0]*del34[0] + del32[1]*del34[1] +
                    del32[2]*del34[2]) / (r32*r34);
          cos234 = MIN(cos234,1.0);
          cos234 = MAX(cos234,-1.0);
          sin234 = sqrt(1.0 - cos234*cos234);
          if (sin234 < TOL) continue;
          w34 = Sp(r34,rcmin[jtype][ltype],rcmax[jtype][ltype],dw34);
          delil[0] = del23[0] + del34[0];
          delil[1] = del23[1] + del34[1];
          delil[2] = del23[2] + del34[2];
          ril2 = delil[0]*delil[0] + delil[1]*delil[1] + delil[2]*delil[2];
          ril=sqrt(ril2);
          rjl2 = r34*r34;

          rjl = r34;
          rjl2 = r34*r34;
          costmp = 0.5*(rij2+rjl2-ril2)/rij/rjl;
          tspijl = Sp2(costmp,thmin,thmax,dtsijl);
          dtsijl = -dtsijl; //need minus sign
          cross321[0] = (del32[1]*del21[2])-(del32[2]*del21[1]);
          cross321[1] = (del32[2]*del21[0])-(del32[0]*del21[2]);
          cross321[2] = (del32[0]*del21[1])-(del32[1]*del21[0]);
          cross321mag = sqrt(cross321[0]*cross321[0]+
                             cross321[1]*cross321[1]+
                             cross321[2]*cross321[2]);
          cross234[0] = (del23[1]*del34[2])-(del23[2]*del34[1]);
          cross234[1] = (del23[2]*del34[0])-(del23[0]*del34[2]);
          cross234[2] = (del23[0]*del34[1])-(del23[1]*del34[0]);
          cross234mag = sqrt(cross234[0]*cross234[0]+
                             cross234[1]*cross234[1]+
                             cross234[2]*cross234[2]);
          cwnum = (cross321[0]*cross234[0]) +
            (cross321[1]*cross234[1])+(cross321[2]*cross234[2]);
          cwnom = r21*r34*r32*r32*sin321*sin234;
          cw = cwnum/cwnom;

          cw2 = (.5*(1.0-cw));
          ekijl = epsilonT[ktype][ltype];
          Ec = 256.0*ekijl/405.0;
          Vtors = (Ec*(powint(cw2,5)))-(ekijl/10.0);

          if (eflag) pvector[2] += evdwl = Vtors*w21*w23*w34*(1.0-tspjik)*(1.0-tspijl);

          dndij[0] = (cross234[1]*del21[2])-(cross234[2]*del21[1]);
          dndij[1] = (cross234[2]*del21[0])-(cross234[0]*del21[2]);
          dndij[2] = (cross234[0]*del21[1])-(cross234[1]*del21[0]);

          tmpvec[0] = (del34[1]*cross321[2])-(del34[2]*cross321[1]);
          tmpvec[1] = (del34[2]*cross321[0])-(del34[0]*cross321[2]);
          tmpvec[2] = (del34[0]*cross321[1])-(del34[1]*cross321[0]);

          dndij[0] = dndij[0]+tmpvec[0];
          dndij[1] = dndij[1]+tmpvec[1];
          dndij[2] = dndij[2]+tmpvec[2];

          dndik[0] = (del23[1]*cross234[2])-(del23[2]*cross234[1]);
          dndik[1] = (del23[2]*cross234[0])-(del23[0]*cross234[2]);
          dndik[2] = (del23[0]*cross234[1])-(del23[1]*cross234[0]);

          dndjl[0] = (cross321[1]*del23[2])-(cross321[2]*del23[1]);
          dndjl[1] = (cross321[2]*del23[0])-(cross321[0]*del23[2]);
          dndjl[2] = (cross321[0]*del23[1])-(cross321[1]*del23[0]);

          dcidij = ((r23*r23)-(r21*r21)+(rjk*rjk))/(2.0*r23*r23*r21);
          dcidik = ((r21*r21)-(r23*r23)+(rjk*rjk))/(2.0*r23*r21*r21);
          dcidjk = (-rjk)/(r23*r21);
          dcjdji = ((r23*r23)-(r34*r34)+(ril*ril))/(2.0*r23*r23*r34);
          dcjdjl = ((r34*r34)-(r23*r23)+(ril*ril))/(2.0*r23*r34*r34);
          dcjdil = (-ril)/(r23*r34);

          dsidij = (-cos321/sin321)*dcidij;
          dsidik = (-cos321/sin321)*dcidik;
          dsidjk = (-cos321/sin321)*dcidjk;

          dsjdji = (-cos234/sin234)*dcjdji;
          dsjdjl = (-cos234/sin234)*dcjdjl;
          dsjdil = (-cos234/sin234)*dcjdil;

          dxidij = (r21*sin321)+(r23*r21*dsidij);
          dxidik = (r23*sin321)+(r23*r21*dsidik);
          dxidjk = (r23*r21*dsidjk);

          dxjdji = (r34*sin234)+(r23*r34*dsjdji);
          dxjdjl = (r23*sin234)+(r23*r34*dsjdjl);
          dxjdil = (r23*r34*dsjdil);

          ddndij = (dxidij*cross234mag)+(cross321mag*dxjdji);
          ddndik = dxidik*cross234mag;
          ddndjk = dxidjk*cross234mag;
          ddndjl = cross321mag*dxjdjl;
          ddndil = cross321mag*dxjdil;
          dcwddn = -cwnum/(cwnom*cwnom);
          dcwdn = 1.0/cwnom;
          dvpdcw = (-1.0)*Ec*(-.5)*5.0*powint(cw2,4) *
            w23*w21*w34*(1.0-tspjik)*(1.0-tspijl);

          Ftmp[0] = dvpdcw*((dcwdn*dndij[0])+(dcwddn*ddndij*del23[0]/r23));
          Ftmp[1] = dvpdcw*((dcwdn*dndij[1])+(dcwddn*ddndij*del23[1]/r23));
          Ftmp[2] = dvpdcw*((dcwdn*dndij[2])+(dcwddn*ddndij*del23[2]/r23));
          fi[0] = Ftmp[0];
          fi[1] = Ftmp[1];
          fi[2] = Ftmp[2];
          fj[0] = -Ftmp[0];
          fj[1] = -Ftmp[1];
          fj[2] = -Ftmp[2];

          Ftmp[0] = dvpdcw*((dcwdn*dndik[0])+(dcwddn*ddndik*del21[0]/r21));
          Ftmp[1] = dvpdcw*((dcwdn*dndik[1])+(dcwddn*ddndik*del21[1]/r21));
          Ftmp[2] = dvpdcw*((dcwdn*dndik[2])+(dcwddn*ddndik*del21[2]/r21));
          fi[0] += Ftmp[0];
          fi[1] += Ftmp[1];
          fi[2] += Ftmp[2];
          fk[0] = -Ftmp[0];
          fk[1] = -Ftmp[1];
          fk[2] = -Ftmp[2];

          Ftmp[0] = (dvpdcw*dcwddn*ddndjk*deljk[0])/rjk;
          Ftmp[1] = (dvpdcw*dcwddn*ddndjk*deljk[1])/rjk;
          Ftmp[2] = (dvpdcw*dcwddn*ddndjk*deljk[2])/rjk;
          fj[0] += Ftmp[0];
          fj[1] += Ftmp[1];
          fj[2] += Ftmp[2];
          fk[0] -= Ftmp[0];
          fk[1] -= Ftmp[1];
          fk[2] -= Ftmp[2];

          Ftmp[0] = dvpdcw*((dcwdn*dndjl[0])+(dcwddn*ddndjl*del34[0]/r34));
          Ftmp[1] = dvpdcw*((dcwdn*dndjl[1])+(dcwddn*ddndjl*del34[1]/r34));
          Ftmp[2] = dvpdcw*((dcwdn*dndjl[2])+(dcwddn*ddndjl*del34[2]/r34));
          fj[0] += Ftmp[0];
          fj[1] += Ftmp[1];
          fj[2] += Ftmp[2];
          fl[0] = -Ftmp[0];
          fl[1] = -Ftmp[1];
          fl[2] = -Ftmp[2];

          Ftmp[0] = (dvpdcw*dcwddn*ddndil*delil[0])/ril;
          Ftmp[1] = (dvpdcw*dcwddn*ddndil*delil[1])/ril;
          Ftmp[2] = (dvpdcw*dcwddn*ddndil*delil[2])/ril;
          fi[0] += Ftmp[0];
          fi[1] += Ftmp[1];
          fi[2] += Ftmp[2];
          fl[0] -= Ftmp[0];
          fl[1] -= Ftmp[1];
          fl[2] -= Ftmp[2];

          // coordination forces

          fpair = Vtors*dw21*w23*w34*(1.0-tspjik)*(1.0-tspijl) / r21;
          fi[0] -= del21[0]*fpair;
          fi[1] -= del21[1]*fpair;
          fi[2] -= del21[2]*fpair;
          fk[0] += del21[0]*fpair;
          fk[1] += del21[1]*fpair;
          fk[2] += del21[2]*fpair;

          fpair = Vtors*w21*dw23*w34*(1.0-tspjik)*(1.0-tspijl) / r23;
          fi[0] -= del23[0]*fpair;
          fi[1] -= del23[1]*fpair;
          fi[2] -= del23[2]*fpair;
          fj[0] += del23[0]*fpair;
          fj[1] += del23[1]*fpair;
          fj[2] += del23[2]*fpair;

          fpair = Vtors*w21*w23*dw34*(1.0-tspjik)*(1.0-tspijl) / r34;
          fj[0] -= del34[0]*fpair;
          fj[1] -= del34[1]*fpair;
          fj[2] -= del34[2]*fpair;
          fl[0] += del34[0]*fpair;
          fl[1] += del34[1]*fpair;
          fl[2] += del34[2]*fpair;

          // additional cut off function forces

          fcpc = -Vtors*w21*w23*w34*dtsjik*(1.0-tspijl);
          fpair = fcpc*dcidij/rij;
          fi[0] += fpair*del23[0];
          fi[1] += fpair*del23[1];
          fi[2] += fpair*del23[2];
          fj[0] -= fpair*del23[0];
          fj[1] -= fpair*del23[1];
          fj[2] -= fpair*del23[2];

          fpair = fcpc*dcidik/rik;
          fi[0] += fpair*del21[0];
          fi[1] += fpair*del21[1];
          fi[2] += fpair*del21[2];
          fk[0] -= fpair*del21[0];
          fk[1] -= fpair*del21[1];
          fk[2] -= fpair*del21[2];

          fpair = fcpc*dcidjk/rjk;
          fj[0] += fpair*deljk[0];
          fj[1] += fpair*deljk[1];
          fj[2] += fpair*deljk[2];
          fk[0] -= fpair*deljk[0];
          fk[1] -= fpair*deljk[1];
          fk[2] -= fpair*deljk[2];

          fcpc = -Vtors*w21*w23*w34*(1.0-tspjik)*dtsijl;
          fpair = fcpc*dcjdji/rij;
          fi[0] += fpair*del23[0];
          fi[1] += fpair*del23[1];
          fi[2] += fpair*del23[2];
          fj[0] -= fpair*del23[0];
          fj[1] -= fpair*del23[1];
          fj[2] -= fpair*del23[2];

          fpair = fcpc*dcjdjl/rjl;
          fj[0] += fpair*del34[0];
          fj[1] += fpair*del34[1];
          fj[2] += fpair*del34[2];
          fl[0] -= fpair*del34[0];
          fl[1] -= fpair*del34[1];
          fl[2] -= fpair*del34[2];

          fpair = fcpc*dcjdil/ril;
          fi[0] += fpair*delil[0];
          fi[1] += fpair*delil[1];
          fi[2] += fpair*delil[2];
          fl[0] -= fpair*delil[0];
          fl[1] -= fpair*delil[1];
          fl[2] -= fpair*delil[2];

          // sum per-atom forces into atom force array

          f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2];
          f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2];
          f[k][0] += fk[0]; f[k][1] += fk[1]; f[k][2] += fk[2];
          f[l][0] += fl[0]; f[l][1] += fl[1]; f[l][2] += fl[2];

          if (evflag) {
            delkl[0] = delil[0] - del21[0];
            delkl[1] = delil[1] - del21[1];
            delkl[2] = delil[2] - del21[2];
            ev_tally4(i,j,k,l,evdwl,fi,fj,fk,delil,del34,delkl);
          }
        }
      }
    }
  }
}

/* ----------------------------------------------------------------------
   Bij function
------------------------------------------------------------------------- */

double PairAIREBO::bondorder(int i, int j, double rij[3],
                             double rijmag, double VA,
                             double **f, int vflag_atom)
{
  int atomi,atomj,k,n,l,atomk,atoml,atomn,atom1,atom2,atom3,atom4;
  int itype,jtype,ktype,ltype,ntype;
  double rik[3],rjl[3],rkn[3],rji[3],rki[3],rlj[3],rknmag,dNki,dwjl,bij;
  double NijC,NijH,NjiC,NjiH,wik,dwik,dwkn,wjl;
  double rikmag,rjlmag,cosjik,cosijl,g,tmp2,tmp3;
  double Etmp,pij,tmp,wij,dwij,NconjtmpI,NconjtmpJ,Nki,Nlj,dS;
  double lamdajik,lamdaijl,dgdc,dgdN,pji,Nijconj,piRC;
  double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3];
  double dN2[2],dN3[3];
  double dcosjikdrj[3],dcosijldrj[3],dcosijldrl[3];
  double Tij;
  double r32[3],r32mag,cos321,r43[3],r13[3];
  double dNlj;
  double om1234,rln[3];
  double rlnmag,dwln,r23[3],r23mag,r21[3],r21mag;
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;
  double cross321[3],cross234[3],prefactor,SpN;
  double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc;
  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa2,at2,cw,cwnum,cwnom;
  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;
  double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;
  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
  double F23[3],F12[3],F34[3],F31[3],F24[3],fi[3],fj[3],fk[3],fl[3];
  double f1[3],f2[3],f3[3],f4[4];
  double dcut321,PijS,PjiS;
  double rij2,tspjik,dtsjik,tspijl,dtsijl,costmp;
  int *REBO_neighs,*REBO_neighs_i,*REBO_neighs_j,*REBO_neighs_k,*REBO_neighs_l;

  double **x = atom->x;
  int *type = atom->type;

  atomi = i;
  atomj = j;
  itype = map[type[i]];
  jtype = map[type[j]];
  wij = Sp(rijmag,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
  NijC = nC[i]-(wij*kronecker(jtype,0));
  NijH = nH[i]-(wij*kronecker(jtype,1));
  NjiC = nC[j]-(wij*kronecker(itype,0));
  NjiH = nH[j]-(wij*kronecker(itype,1));
  bij = 0.0;
  tmp = 0.0;
  tmp2 = 0.0;
  tmp3 = 0.0;
  dgdc = 0.0;
  dgdN = 0.0;
  NconjtmpI = 0.0;
  NconjtmpJ = 0.0;
  Etmp = 0.0;

  REBO_neighs = REBO_firstneigh[i];
  for (k = 0; k < REBO_numneigh[i]; k++) {
    atomk = REBO_neighs[k];
    if (atomk != atomj) {
      ktype = map[type[atomk]];
      rik[0] = x[atomi][0]-x[atomk][0];
      rik[1] = x[atomi][1]-x[atomk][1];
      rik[2] = x[atomi][2]-x[atomk][2];
      rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
      lamdajik = 4.0*kronecker(itype,1) *
        ((rho[ktype][1]-rikmag)-(rho[jtype][1]-rijmag));
      wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dS);
      Nki = nC[atomk]-(wik*kronecker(itype,0))+nH[atomk] -
        (wik*kronecker(itype,1));
      cosjik = ((rij[0]*rik[0])+(rij[1]*rik[1])+(rij[2]*rik[2])) /
        (rijmag*rikmag);
      cosjik = MIN(cosjik,1.0);
      cosjik = MAX(cosjik,-1.0);

      // evaluate splines g and derivatives dg

      g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
      Etmp = Etmp+(wik*g*exp(lamdajik));
      tmp3 = tmp3+(wik*dgdN*exp(lamdajik));
      NconjtmpI = NconjtmpI+(kronecker(ktype,0)*wik*Sp(Nki,Nmin,Nmax,dS));
    }
  }

  PijS = 0.0;
  dN2[0] = 0.0;
  dN2[1] = 0.0;
  PijS = PijSpline(NijC,NijH,itype,jtype,dN2);
  pij = 1.0/sqrt(1.0+Etmp+PijS);
  tmp = -0.5*cube(pij);

  // pij forces

  REBO_neighs = REBO_firstneigh[i];
  for (k = 0; k < REBO_numneigh[i]; k++) {
    atomk = REBO_neighs[k];
    if (atomk != atomj) {
      ktype = map[type[atomk]];
      rik[0] = x[atomi][0]-x[atomk][0];
      rik[1] = x[atomi][1]-x[atomk][1];
      rik[2] = x[atomi][2]-x[atomk][2];
      rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
      lamdajik = 4.0*kronecker(itype,1) *
        ((rho[ktype][1]-rikmag)-(rho[jtype][1]-rijmag));
      wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
      cosjik = (rij[0]*rik[0] + rij[1]*rik[1] + rij[2]*rik[2]) /
        (rijmag*rikmag);
      cosjik = MIN(cosjik,1.0);
      cosjik = MAX(cosjik,-1.0);

      dcosjikdri[0] = ((rij[0]+rik[0])/(rijmag*rikmag)) -
        (cosjik*((rij[0]/(rijmag*rijmag))+(rik[0]/(rikmag*rikmag))));
      dcosjikdri[1] = ((rij[1]+rik[1])/(rijmag*rikmag)) -
        (cosjik*((rij[1]/(rijmag*rijmag))+(rik[1]/(rikmag*rikmag))));
      dcosjikdri[2] = ((rij[2]+rik[2])/(rijmag*rikmag)) -
        (cosjik*((rij[2]/(rijmag*rijmag))+(rik[2]/(rikmag*rikmag))));
      dcosjikdrk[0] = (-rij[0]/(rijmag*rikmag)) +
        (cosjik*(rik[0]/(rikmag*rikmag)));
      dcosjikdrk[1] = (-rij[1]/(rijmag*rikmag)) +
        (cosjik*(rik[1]/(rikmag*rikmag)));
      dcosjikdrk[2] = (-rij[2]/(rijmag*rikmag)) +
        (cosjik*(rik[2]/(rikmag*rikmag)));
      dcosjikdrj[0] = (-rik[0]/(rijmag*rikmag)) +
        (cosjik*(rij[0]/(rijmag*rijmag)));
      dcosjikdrj[1] = (-rik[1]/(rijmag*rikmag)) +
        (cosjik*(rij[1]/(rijmag*rijmag)));
      dcosjikdrj[2] = (-rik[2]/(rijmag*rikmag)) +
        (cosjik*(rij[2]/(rijmag*rijmag)));

      g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
      tmp2 = VA*.5*(tmp*wik*dgdc*exp(lamdajik));
      fj[0] = -tmp2*dcosjikdrj[0];
      fj[1] = -tmp2*dcosjikdrj[1];
      fj[2] = -tmp2*dcosjikdrj[2];
      fi[0] = -tmp2*dcosjikdri[0];
      fi[1] = -tmp2*dcosjikdri[1];
      fi[2] = -tmp2*dcosjikdri[2];
      fk[0] = -tmp2*dcosjikdrk[0];
      fk[1] = -tmp2*dcosjikdrk[1];
      fk[2] = -tmp2*dcosjikdrk[2];

      tmp2 = VA*.5*(tmp*wik*g*exp(lamdajik)*4.0*kronecker(itype,1));
      fj[0] -= tmp2*(-rij[0]/rijmag);
      fj[1] -= tmp2*(-rij[1]/rijmag);
      fj[2] -= tmp2*(-rij[2]/rijmag);
      fi[0] -= tmp2*((-rik[0]/rikmag)+(rij[0]/rijmag));
      fi[1] -= tmp2*((-rik[1]/rikmag)+(rij[1]/rijmag));
      fi[2] -= tmp2*((-rik[2]/rikmag)+(rij[2]/rijmag));
      fk[0] -= tmp2*(rik[0]/rikmag);
      fk[1] -= tmp2*(rik[1]/rikmag);
      fk[2] -= tmp2*(rik[2]/rikmag);

      // coordination forces

      // dwik forces

      tmp2 = VA*.5*(tmp*dwik*g*exp(lamdajik))/rikmag;
      fi[0] -= tmp2*rik[0];
      fi[1] -= tmp2*rik[1];
      fi[2] -= tmp2*rik[2];
      fk[0] += tmp2*rik[0];
      fk[1] += tmp2*rik[1];
      fk[2] += tmp2*rik[2];

      // PIJ forces

      tmp2 = VA*.5*(tmp*dN2[ktype]*dwik)/rikmag;
      fi[0] -= tmp2*rik[0];
      fi[1] -= tmp2*rik[1];
      fi[2] -= tmp2*rik[2];
      fk[0] += tmp2*rik[0];
      fk[1] += tmp2*rik[1];
      fk[2] += tmp2*rik[2];

      // dgdN forces

      tmp2 = VA*.5*(tmp*tmp3*dwik)/rikmag;
      fi[0] -= tmp2*rik[0];
      fi[1] -= tmp2*rik[1];
      fi[2] -= tmp2*rik[2];
      fk[0] += tmp2*rik[0];
      fk[1] += tmp2*rik[1];
      fk[2] += tmp2*rik[2];

      f[atomi][0] += fi[0]; f[atomi][1] += fi[1]; f[atomi][2] += fi[2];
      f[atomj][0] += fj[0]; f[atomj][1] += fj[1]; f[atomj][2] += fj[2];
      f[atomk][0] += fk[0]; f[atomk][1] += fk[1]; f[atomk][2] += fk[2];

      if (vflag_atom) {
        rji[0] = -rij[0]; rji[1] = -rij[1]; rji[2] = -rij[2];
        rki[0] = -rik[0]; rki[1] = -rik[1]; rki[2] = -rik[2];
        v_tally3(atomi,atomj,atomk,fj,fk,rji,rki);
      }
    }
  }

  tmp = 0.0;
  tmp2 = 0.0;
  tmp3 = 0.0;
  Etmp = 0.0;

  REBO_neighs = REBO_firstneigh[j];
  for (l = 0; l < REBO_numneigh[j]; l++) {
    atoml = REBO_neighs[l];
    if (atoml != atomi) {
      ltype = map[type[atoml]];
      rjl[0] = x[atomj][0]-x[atoml][0];
      rjl[1] = x[atomj][1]-x[atoml][1];
      rjl[2] = x[atomj][2]-x[atoml][2];
      rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
      lamdaijl = 4.0*kronecker(jtype,1) *
        ((rho[ltype][1]-rjlmag)-(rho[itype][1]-rijmag));
      wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dS);
      Nlj = nC[atoml]-(wjl*kronecker(jtype,0)) +
        nH[atoml]-(wjl*kronecker(jtype,1));
      cosijl = -1.0*((rij[0]*rjl[0])+(rij[1]*rjl[1])+(rij[2]*rjl[2])) /
        (rijmag*rjlmag);
      cosijl = MIN(cosijl,1.0);
      cosijl = MAX(cosijl,-1.0);

      // evaluate splines g and derivatives dg

      g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
      Etmp = Etmp+(wjl*g*exp(lamdaijl));
      tmp3 = tmp3+(wjl*dgdN*exp(lamdaijl));
      NconjtmpJ = NconjtmpJ+(kronecker(ltype,0)*wjl*Sp(Nlj,Nmin,Nmax,dS));
    }
  }

  PjiS = 0.0;
  dN2[0] = 0.0;
  dN2[1] = 0.0;
  PjiS = PijSpline(NjiC,NjiH,jtype,itype,dN2);
  pji = 1.0/sqrt(1.0+Etmp+PjiS);
  tmp = -0.5*cube(pji);

  REBO_neighs = REBO_firstneigh[j];
  for (l = 0; l < REBO_numneigh[j]; l++) {
    atoml = REBO_neighs[l];
    if (atoml != atomi) {
      ltype = map[type[atoml]];
      rjl[0] = x[atomj][0]-x[atoml][0];
      rjl[1] = x[atomj][1]-x[atoml][1];
      rjl[2] = x[atomj][2]-x[atoml][2];
      rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
      lamdaijl = 4.0*kronecker(jtype,1) *
        ((rho[ltype][1]-rjlmag)-(rho[itype][1]-rijmag));
      wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
      cosijl = (-1.0*((rij[0]*rjl[0])+(rij[1]*rjl[1])+(rij[2]*rjl[2]))) /
        (rijmag*rjlmag);
      cosijl = MIN(cosijl,1.0);
      cosijl = MAX(cosijl,-1.0);

      dcosijldri[0] = (-rjl[0]/(rijmag*rjlmag)) -
        (cosijl*rij[0]/(rijmag*rijmag));
      dcosijldri[1] = (-rjl[1]/(rijmag*rjlmag)) -
        (cosijl*rij[1]/(rijmag*rijmag));
      dcosijldri[2] = (-rjl[2]/(rijmag*rjlmag)) -
        (cosijl*rij[2]/(rijmag*rijmag));
      dcosijldrj[0] = ((-rij[0]+rjl[0])/(rijmag*rjlmag)) +
        (cosijl*((rij[0]/square(rijmag))-(rjl[0]/(rjlmag*rjlmag))));
      dcosijldrj[1] = ((-rij[1]+rjl[1])/(rijmag*rjlmag)) +
        (cosijl*((rij[1]/square(rijmag))-(rjl[1]/(rjlmag*rjlmag))));
      dcosijldrj[2] = ((-rij[2]+rjl[2])/(rijmag*rjlmag)) +
        (cosijl*((rij[2]/square(rijmag))-(rjl[2]/(rjlmag*rjlmag))));
      dcosijldrl[0] = (rij[0]/(rijmag*rjlmag))+(cosijl*rjl[0]/(rjlmag*rjlmag));
      dcosijldrl[1] = (rij[1]/(rijmag*rjlmag))+(cosijl*rjl[1]/(rjlmag*rjlmag));
      dcosijldrl[2] = (rij[2]/(rijmag*rjlmag))+(cosijl*rjl[2]/(rjlmag*rjlmag));

      // evaluate splines g and derivatives dg

      g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
      tmp2 = VA*.5*(tmp*wjl*dgdc*exp(lamdaijl));
      fi[0] = -tmp2*dcosijldri[0];
      fi[1] = -tmp2*dcosijldri[1];
      fi[2] = -tmp2*dcosijldri[2];
      fj[0] = -tmp2*dcosijldrj[0];
      fj[1] = -tmp2*dcosijldrj[1];
      fj[2] = -tmp2*dcosijldrj[2];
      fl[0] = -tmp2*dcosijldrl[0];
      fl[1] = -tmp2*dcosijldrl[1];
      fl[2] = -tmp2*dcosijldrl[2];

      tmp2 = VA*.5*(tmp*wjl*g*exp(lamdaijl)*4.0*kronecker(jtype,1));
      fi[0] -= tmp2*(rij[0]/rijmag);
      fi[1] -= tmp2*(rij[1]/rijmag);
      fi[2] -= tmp2*(rij[2]/rijmag);
      fj[0] -= tmp2*((-rjl[0]/rjlmag)-(rij[0]/rijmag));
      fj[1] -= tmp2*((-rjl[1]/rjlmag)-(rij[1]/rijmag));
      fj[2] -= tmp2*((-rjl[2]/rjlmag)-(rij[2]/rijmag));
      fl[0] -= tmp2*(rjl[0]/rjlmag);
      fl[1] -= tmp2*(rjl[1]/rjlmag);
      fl[2] -= tmp2*(rjl[2]/rjlmag);

      // coordination forces

      // dwik forces

      tmp2 = VA*.5*(tmp*dwjl*g*exp(lamdaijl))/rjlmag;
      fj[0] -= tmp2*rjl[0];
      fj[1] -= tmp2*rjl[1];
      fj[2] -= tmp2*rjl[2];
      fl[0] += tmp2*rjl[0];
      fl[1] += tmp2*rjl[1];
      fl[2] += tmp2*rjl[2];

      // PIJ forces

      tmp2 = VA*.5*(tmp*dN2[ltype]*dwjl)/rjlmag;
      fj[0] -= tmp2*rjl[0];
      fj[1] -= tmp2*rjl[1];
      fj[2] -= tmp2*rjl[2];
      fl[0] += tmp2*rjl[0];
      fl[1] += tmp2*rjl[1];
      fl[2] += tmp2*rjl[2];

      // dgdN forces

      tmp2 = VA*.5*(tmp*tmp3*dwjl)/rjlmag;
      fj[0] -= tmp2*rjl[0];
      fj[1] -= tmp2*rjl[1];
      fj[2] -= tmp2*rjl[2];
      fl[0] += tmp2*rjl[0];
      fl[1] += tmp2*rjl[1];
      fl[2] += tmp2*rjl[2];

      f[atomi][0] += fi[0]; f[atomi][1] += fi[1]; f[atomi][2] += fi[2];
      f[atomj][0] += fj[0]; f[atomj][1] += fj[1]; f[atomj][2] += fj[2];
      f[atoml][0] += fl[0]; f[atoml][1] += fl[1]; f[atoml][2] += fl[2];

      if (vflag_atom) {
        rlj[0] = -rjl[0]; rlj[1] = -rjl[1]; rlj[2] = -rjl[2];
        v_tally3(atomi,atomj,atoml,fi,fl,rij,rlj);
      }
    }
  }

  // evaluate Nij conj

  Nijconj = 1.0+(NconjtmpI*NconjtmpI)+(NconjtmpJ*NconjtmpJ);
  piRC = piRCSpline(NijC+NijH,NjiC+NjiH,Nijconj,itype,jtype,dN3);

  // piRC forces

  REBO_neighs_i = REBO_firstneigh[i];
  for (k = 0; k < REBO_numneigh[i]; k++) {
    atomk = REBO_neighs_i[k];
    if (atomk !=atomj) {
      ktype = map[type[atomk]];
      rik[0] = x[atomi][0]-x[atomk][0];
      rik[1] = x[atomi][1]-x[atomk][1];
      rik[2] = x[atomi][2]-x[atomk][2];
      rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
      wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
      Nki = nC[atomk]-(wik*kronecker(itype,0))+nH[atomk] -
        (wik*kronecker(itype,1));
      SpN = Sp(Nki,Nmin,Nmax,dNki);

      tmp2 = VA*dN3[0]*dwik/rikmag;
      f[atomi][0] -= tmp2*rik[0];
      f[atomi][1] -= tmp2*rik[1];
      f[atomi][2] -= tmp2*rik[2];
      f[atomk][0] += tmp2*rik[0];
      f[atomk][1] += tmp2*rik[1];
      f[atomk][2] += tmp2*rik[2];

      if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

      // due to kronecker(ktype, 0) term in contribution
      // to NconjtmpI and later Nijconj
      if (ktype != 0) continue;

      tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
      f[atomi][0] -= tmp2*rik[0];
      f[atomi][1] -= tmp2*rik[1];
      f[atomi][2] -= tmp2*rik[2];
      f[atomk][0] += tmp2*rik[0];
      f[atomk][1] += tmp2*rik[1];
      f[atomk][2] += tmp2*rik[2];

      if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

      if (fabs(dNki) > TOL) {
        REBO_neighs_k = REBO_firstneigh[atomk];
        for (n = 0; n < REBO_numneigh[atomk]; n++) {
          atomn = REBO_neighs_k[n];
          if (atomn != atomi) {
            ntype = map[type[atomn]];
            rkn[0] = x[atomk][0]-x[atomn][0];
            rkn[1] = x[atomk][1]-x[atomn][1];
            rkn[2] = x[atomk][2]-x[atomn][2];
            rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
            Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);

            tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)/rknmag;
            f[atomk][0] -= tmp2*rkn[0];
            f[atomk][1] -= tmp2*rkn[1];
            f[atomk][2] -= tmp2*rkn[2];
            f[atomn][0] += tmp2*rkn[0];
            f[atomn][1] += tmp2*rkn[1];
            f[atomn][2] += tmp2*rkn[2];

            if (vflag_atom) v_tally2(atomk,atomn,-tmp2,rkn);
          }
        }
      }
    }
  }

  // piRC forces

  REBO_neighs = REBO_firstneigh[atomj];
  for (l = 0; l < REBO_numneigh[atomj]; l++) {
    atoml = REBO_neighs[l];
    if (atoml !=atomi) {
      ltype = map[type[atoml]];
      rjl[0] = x[atomj][0]-x[atoml][0];
      rjl[1] = x[atomj][1]-x[atoml][1];
      rjl[2] = x[atomj][2]-x[atoml][2];
      rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
      wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
      Nlj = nC[atoml]-(wjl*kronecker(jtype,0))+nH[atoml] -
        (wjl*kronecker(jtype,1));
      SpN = Sp(Nlj,Nmin,Nmax,dNlj);

      tmp2 = VA*dN3[1]*dwjl/rjlmag;
      f[atomj][0] -= tmp2*rjl[0];
      f[atomj][1] -= tmp2*rjl[1];
      f[atomj][2] -= tmp2*rjl[2];
      f[atoml][0] += tmp2*rjl[0];
      f[atoml][1] += tmp2*rjl[1];
      f[atoml][2] += tmp2*rjl[2];

      if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

      // due to kronecker(ltype, 0) term in contribution
      // to NconjtmpJ and later Nijconj
      if (ltype != 0) continue;

      tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
      f[atomj][0] -= tmp2*rjl[0];
      f[atomj][1] -= tmp2*rjl[1];
      f[atomj][2] -= tmp2*rjl[2];
      f[atoml][0] += tmp2*rjl[0];
      f[atoml][1] += tmp2*rjl[1];
      f[atoml][2] += tmp2*rjl[2];

      if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

      if (fabs(dNlj) > TOL) {
        REBO_neighs_l = REBO_firstneigh[atoml];
        for (n = 0; n < REBO_numneigh[atoml]; n++) {
          atomn = REBO_neighs_l[n];
          if (atomn != atomj) {
            ntype = map[type[atomn]];
            rln[0] = x[atoml][0]-x[atomn][0];
            rln[1] = x[atoml][1]-x[atomn][1];
            rln[2] = x[atoml][2]-x[atomn][2];
            rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
            Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);

            tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)/rlnmag;
            f[atoml][0] -= tmp2*rln[0];
            f[atoml][1] -= tmp2*rln[1];
            f[atoml][2] -= tmp2*rln[2];
            f[atomn][0] += tmp2*rln[0];
            f[atomn][1] += tmp2*rln[1];
            f[atomn][2] += tmp2*rln[2];

            if (vflag_atom) v_tally2(atoml,atomn,-tmp2,rln);
          }
        }
      }
    }
  }

  Tij = 0.0;
  dN3[0] = 0.0;
  dN3[1] = 0.0;
  dN3[2] = 0.0;
  if (itype == 0 && jtype == 0)
    Tij=TijSpline((NijC+NijH),(NjiC+NjiH),Nijconj,dN3);
  Etmp = 0.0;

  if (fabs(Tij) > TOL) {
    atom2 = atomi;
    atom3 = atomj;
    r32[0] = x[atom3][0]-x[atom2][0];
    r32[1] = x[atom3][1]-x[atom2][1];
    r32[2] = x[atom3][2]-x[atom2][2];
    r32mag = sqrt((r32[0]*r32[0])+(r32[1]*r32[1])+(r32[2]*r32[2]));
    r23[0] = -r32[0];
    r23[1] = -r32[1];
    r23[2] = -r32[2];
    r23mag = r32mag;
    REBO_neighs_i = REBO_firstneigh[i];
    for (k = 0; k < REBO_numneigh[i]; k++) {
      atomk = REBO_neighs_i[k];
      atom1 = atomk;
      ktype = map[type[atomk]];
      if (atomk != atomj) {
        r21[0] = x[atom2][0]-x[atom1][0];
        r21[1] = x[atom2][1]-x[atom1][1];
        r21[2] = x[atom2][2]-x[atom1][2];
        r21mag = sqrt(r21[0]*r21[0] + r21[1]*r21[1] + r21[2]*r21[2]);
        cos321 = -1.0*((r21[0]*r32[0])+(r21[1]*r32[1])+(r21[2]*r32[2])) /
          (r21mag*r32mag);
        cos321 = MIN(cos321,1.0);
        cos321 = MAX(cos321,-1.0);
        Sp2(cos321,thmin,thmax,dcut321);
        sin321 = sqrt(1.0 - cos321*cos321);
        if ((sin321 > TOL) && (r21mag > TOL)) { // XXX was sin321 != 0.0
          sink2i = 1.0/(sin321*sin321);
          rik2i = 1.0/(r21mag*r21mag);
          rr = (r23mag*r23mag)-(r21mag*r21mag);
          rjk[0] = r21[0]-r23[0];
          rjk[1] = r21[1]-r23[1];
          rjk[2] = r21[2]-r23[2];
          rjk2 = (rjk[0]*rjk[0])+(rjk[1]*rjk[1])+(rjk[2]*rjk[2]);
          rijrik = 2.0*r23mag*r21mag;
          rik2 = r21mag*r21mag;
          dctik = (-rr+rjk2)/(rijrik*rik2);
          dctij = (rr+rjk2)/(rijrik*r23mag*r23mag);
          dctjk = -2.0/rijrik;
          w21 = Sp(r21mag,rcmin[itype][ktype],rcmaxp[itype][ktype],dw21);
          rijmag = r32mag;
          rikmag = r21mag;
          rij2 = r32mag*r32mag;
          rik2 = r21mag*r21mag;
          costmp = 0.5*(rij2+rik2-rjk2)/rijmag/rikmag;
          tspjik = Sp2(costmp,thmin,thmax,dtsjik);
          dtsjik = -dtsjik;

          REBO_neighs_j = REBO_firstneigh[j];
          for (l = 0; l < REBO_numneigh[j]; l++) {
            atoml = REBO_neighs_j[l];
            atom4 = atoml;
            ltype = map[type[atoml]];
            if (!(atoml == atomi || atoml == atomk)) {
              r34[0] = x[atom3][0]-x[atom4][0];
              r34[1] = x[atom3][1]-x[atom4][1];
              r34[2] = x[atom3][2]-x[atom4][2];
              r34mag = sqrt((r34[0]*r34[0])+(r34[1]*r34[1])+(r34[2]*r34[2]));
              cos234 = (r32[0]*r34[0] + r32[1]*r34[1] + r32[2]*r34[2]) /
                (r32mag*r34mag);
              cos234 = MIN(cos234,1.0);
              cos234 = MAX(cos234,-1.0);
              sin234 = sqrt(1.0 - cos234*cos234);

              if ((sin234 > TOL) && (r34mag > TOL)) {  // XXX was sin234 != 0.0
                sinl2i = 1.0/(sin234*sin234);
                rjl2i = 1.0/(r34mag*r34mag);
                w34 = Sp(r34mag,rcmin[jtype][ltype],rcmaxp[jtype][ltype],dw34);
                rr = (r23mag*r23mag)-(r34mag*r34mag);
                ril[0] = r23[0]+r34[0];
                ril[1] = r23[1]+r34[1];
                ril[2] = r23[2]+r34[2];
                ril2 = (ril[0]*ril[0])+(ril[1]*ril[1])+(ril[2]*ril[2]);
                rijrjl = 2.0*r23mag*r34mag;
                rjl2 = r34mag*r34mag;
                dctjl = (-rr+ril2)/(rijrjl*rjl2);
                dctji = (rr+ril2)/(rijrjl*r23mag*r23mag);
                dctil = -2.0/rijrjl;
                rjlmag = r34mag;
                rjl2 = r34mag*r34mag;
                costmp = 0.5*(rij2+rjl2-ril2)/rijmag/rjlmag;
                tspijl = Sp2(costmp,thmin,thmax,dtsijl);
                dtsijl = -dtsijl;
                prefactor = VA*Tij;

                cross321[0] = (r32[1]*r21[2])-(r32[2]*r21[1]);
                cross321[1] = (r32[2]*r21[0])-(r32[0]*r21[2]);
                cross321[2] = (r32[0]*r21[1])-(r32[1]*r21[0]);
                cross234[0] = (r23[1]*r34[2])-(r23[2]*r34[1]);
                cross234[1] = (r23[2]*r34[0])-(r23[0]*r34[2]);
                cross234[2] = (r23[0]*r34[1])-(r23[1]*r34[0]);

                cwnum = (cross321[0]*cross234[0]) +
                  (cross321[1]*cross234[1]) + (cross321[2]*cross234[2]);
                cwnom = r21mag*r34mag*r23mag*r23mag*sin321*sin234;
                om1234 = cwnum/cwnom;
                cw = om1234;
                Etmp += ((1.0-square(om1234))*w21*w34) *
                  (1.0-tspjik)*(1.0-tspijl);

                dt1dik = (rik2i)-(dctik*sink2i*cos321);
                dt1djk = (-dctjk*sink2i*cos321);
                dt1djl = (rjl2i)-(dctjl*sinl2i*cos234);
                dt1dil = (-dctil*sinl2i*cos234);
                dt1dij = (2.0/(r23mag*r23mag))-(dctij*sink2i*cos321) -
                  (dctji*sinl2i*cos234);

                dt2dik[0] = (-r23[2]*cross234[1])+(r23[1]*cross234[2]);
                dt2dik[1] = (-r23[0]*cross234[2])+(r23[2]*cross234[0]);
                dt2dik[2] = (-r23[1]*cross234[0])+(r23[0]*cross234[1]);

                dt2djl[0] = (-r23[1]*cross321[2])+(r23[2]*cross321[1]);
                dt2djl[1] = (-r23[2]*cross321[0])+(r23[0]*cross321[2]);
                dt2djl[2] = (-r23[0]*cross321[1])+(r23[1]*cross321[0]);

                dt2dij[0] = (r21[2]*cross234[1])-(r34[2]*cross321[1]) -
                  (r21[1]*cross234[2])+(r34[1]*cross321[2]);
                dt2dij[1] = (r21[0]*cross234[2])-(r34[0]*cross321[2]) -
                  (r21[2]*cross234[0])+(r34[2]*cross321[0]);
                dt2dij[2] = (r21[1]*cross234[0])-(r34[1]*cross321[0]) -
                  (r21[0]*cross234[1])+(r34[0]*cross321[1]);

                aa = (prefactor*2.0*cw/cwnom)*w21*w34 *
                  (1.0-tspjik)*(1.0-tspijl);
                aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
                at2 = aa*cwnum;

                fcijpc = (-dt1dij*at2)+(aaa2*dtsjik*dctij*(1.0-tspijl)) +
                  (aaa2*dtsijl*dctji*(1.0-tspjik));
                fcikpc = (-dt1dik*at2)+(aaa2*dtsjik*dctik*(1.0-tspijl));
                fcjlpc = (-dt1djl*at2)+(aaa2*dtsijl*dctjl*(1.0-tspjik));
                fcjkpc = (-dt1djk*at2)+(aaa2*dtsjik*dctjk*(1.0-tspijl));
                fcilpc = (-dt1dil*at2)+(aaa2*dtsijl*dctil*(1.0-tspjik));

                F23[0] = (fcijpc*r23[0])+(aa*dt2dij[0]);
                F23[1] = (fcijpc*r23[1])+(aa*dt2dij[1]);
                F23[2] = (fcijpc*r23[2])+(aa*dt2dij[2]);

                F12[0] = (fcikpc*r21[0])+(aa*dt2dik[0]);
                F12[1] = (fcikpc*r21[1])+(aa*dt2dik[1]);
                F12[2] = (fcikpc*r21[2])+(aa*dt2dik[2]);

                F34[0] = (fcjlpc*r34[0])+(aa*dt2djl[0]);
                F34[1] = (fcjlpc*r34[1])+(aa*dt2djl[1]);
                F34[2] = (fcjlpc*r34[2])+(aa*dt2djl[2]);

                F31[0] = (fcjkpc*rjk[0]);
                F31[1] = (fcjkpc*rjk[1]);
                F31[2] = (fcjkpc*rjk[2]);

                F24[0] = (fcilpc*ril[0]);
                F24[1] = (fcilpc*ril[1]);
                F24[2] = (fcilpc*ril[2]);

                f1[0] = -F12[0]-F31[0];
                f1[1] = -F12[1]-F31[1];
                f1[2] = -F12[2]-F31[2];
                f2[0] = F23[0]+F12[0]+F24[0];
                f2[1] = F23[1]+F12[1]+F24[1];
                f2[2] = F23[2]+F12[2]+F24[2];
                f3[0] = -F23[0]+F34[0]+F31[0];
                f3[1] = -F23[1]+F34[1]+F31[1];
                f3[2] = -F23[2]+F34[2]+F31[2];
                f4[0] = -F34[0]-F24[0];
                f4[1] = -F34[1]-F24[1];
                f4[2] = -F34[2]-F24[2];

                // coordination forces

                tmp2 = VA*Tij*((1.0-(om1234*om1234))) *
                  (1.0-tspjik)*(1.0-tspijl)*dw21*w34/r21mag;
                f2[0] -= tmp2*r21[0];
                f2[1] -= tmp2*r21[1];
                f2[2] -= tmp2*r21[2];
                f1[0] += tmp2*r21[0];
                f1[1] += tmp2*r21[1];
                f1[2] += tmp2*r21[2];

                tmp2 = VA*Tij*((1.0-(om1234*om1234))) *
                  (1.0-tspjik)*(1.0-tspijl)*w21*dw34/r34mag;
                f3[0] -= tmp2*r34[0];
                f3[1] -= tmp2*r34[1];
                f3[2] -= tmp2*r34[2];
                f4[0] += tmp2*r34[0];
                f4[1] += tmp2*r34[1];
                f4[2] += tmp2*r34[2];

                f[atom1][0] += f1[0]; f[atom1][1] += f1[1];
                f[atom1][2] += f1[2];
                f[atom2][0] += f2[0]; f[atom2][1] += f2[1];
                f[atom2][2] += f2[2];
                f[atom3][0] += f3[0]; f[atom3][1] += f3[1];
                f[atom3][2] += f3[2];
                f[atom4][0] += f4[0]; f[atom4][1] += f4[1];
                f[atom4][2] += f4[2];

                if (vflag_atom) {
                  r13[0] = -rjk[0]; r13[1] = -rjk[1]; r13[2] = -rjk[2];
                  r43[0] = -r34[0]; r43[1] = -r34[1]; r43[2] = -r34[2];
                  v_tally4(atom1,atom2,atom3,atom4,f1,f2,f4,r13,r23,r43);
                }
              }
            }
          }
        }
      }
    }

    // Tij forces now that we have Etmp

    REBO_neighs = REBO_firstneigh[i];
    for (k = 0; k < REBO_numneigh[i]; k++) {
      atomk = REBO_neighs[k];
      if (atomk != atomj) {
        ktype = map[type[atomk]];
        rik[0] = x[atomi][0]-x[atomk][0];
        rik[1] = x[atomi][1]-x[atomk][1];
        rik[2] = x[atomi][2]-x[atomk][2];
        rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
        wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
        Nki = nC[atomk]-(wik*kronecker(itype,0))+nH[atomk] -
          (wik*kronecker(itype,1));
        SpN = Sp(Nki,Nmin,Nmax,dNki);

        tmp2 = VA*dN3[0]*dwik*Etmp/rikmag;
        f[atomi][0] -= tmp2*rik[0];
        f[atomi][1] -= tmp2*rik[1];
        f[atomi][2] -= tmp2*rik[2];
        f[atomk][0] += tmp2*rik[0];
        f[atomk][1] += tmp2*rik[1];
        f[atomk][2] += tmp2*rik[2];

        if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

        // due to kronecker(ktype, 0) term in contribution
        // to NconjtmpI and later Nijconj
        if (ktype != 0) continue;

        tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
        f[atomi][0] -= tmp2*rik[0];
        f[atomi][1] -= tmp2*rik[1];
        f[atomi][2] -= tmp2*rik[2];
        f[atomk][0] += tmp2*rik[0];
        f[atomk][1] += tmp2*rik[1];
        f[atomk][2] += tmp2*rik[2];

        if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

        if (fabs(dNki) > TOL) {
          REBO_neighs_k = REBO_firstneigh[atomk];
          for (n = 0; n < REBO_numneigh[atomk]; n++) {
            atomn = REBO_neighs_k[n];
            ntype = map[type[atomn]];
            if (atomn != atomi) {
              rkn[0] = x[atomk][0]-x[atomn][0];
              rkn[1] = x[atomk][1]-x[atomn][1];
              rkn[2] = x[atomk][2]-x[atomn][2];
              rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
              Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);

              tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)*Etmp/rknmag;
              f[atomk][0] -= tmp2*rkn[0];
              f[atomk][1] -= tmp2*rkn[1];
              f[atomk][2] -= tmp2*rkn[2];
              f[atomn][0] += tmp2*rkn[0];
              f[atomn][1] += tmp2*rkn[1];
              f[atomn][2] += tmp2*rkn[2];

              if (vflag_atom) v_tally2(atomk,atomn,-tmp2,rkn);
            }
          }
        }
      }
    }

    // Tij forces

    REBO_neighs = REBO_firstneigh[j];
    for (l = 0; l < REBO_numneigh[j]; l++) {
      atoml = REBO_neighs[l];
      if (atoml != atomi) {
        ltype = map[type[atoml]];
        rjl[0] = x[atomj][0]-x[atoml][0];
        rjl[1] = x[atomj][1]-x[atoml][1];
        rjl[2] = x[atomj][2]-x[atoml][2];
        rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
        wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
        Nlj = nC[atoml]-(wjl*kronecker(jtype,0))+nH[atoml] -
          (wjl*kronecker(jtype,1));
        SpN = Sp(Nlj,Nmin,Nmax,dNlj);

        tmp2 = VA*dN3[1]*dwjl*Etmp/rjlmag;
        f[atomj][0] -= tmp2*rjl[0];
        f[atomj][1] -= tmp2*rjl[1];
        f[atomj][2] -= tmp2*rjl[2];
        f[atoml][0] += tmp2*rjl[0];
        f[atoml][1] += tmp2*rjl[1];
        f[atoml][2] += tmp2*rjl[2];

        if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

        // due to kronecker(ltype, 0) term in contribution
        // to NconjtmpJ and later Nijconj
        if (ltype != 0) continue;

        tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
        f[atomj][0] -= tmp2*rjl[0];
        f[atomj][1] -= tmp2*rjl[1];
        f[atomj][2] -= tmp2*rjl[2];
        f[atoml][0] += tmp2*rjl[0];
        f[atoml][1] += tmp2*rjl[1];
        f[atoml][2] += tmp2*rjl[2];

        if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

        if (fabs(dNlj) > TOL) {
          REBO_neighs_l = REBO_firstneigh[atoml];
          for (n = 0; n < REBO_numneigh[atoml]; n++) {
            atomn = REBO_neighs_l[n];
            ntype = map[type[atomn]];
            if (atomn !=atomj) {
              rln[0] = x[atoml][0]-x[atomn][0];
              rln[1] = x[atoml][1]-x[atomn][1];
              rln[2] = x[atoml][2]-x[atomn][2];
              rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
              Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);

              tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)*Etmp/rlnmag;
              f[atoml][0] -= tmp2*rln[0];
              f[atoml][1] -= tmp2*rln[1];
              f[atoml][2] -= tmp2*rln[2];
              f[atomn][0] += tmp2*rln[0];
              f[atomn][1] += tmp2*rln[1];
              f[atomn][2] += tmp2*rln[2];

              if (vflag_atom) v_tally2(atoml,atomn,-tmp2,rln);
            }
          }
        }
      }
    }
  }

  bij = (0.5*(pij+pji))+piRC+(Tij*Etmp);
  return bij;
}

/* ----------------------------------------------------------------------
   Bij* function
-------------------------------------------------------------------------

This function calculates S(t_b(b_ij*)) as specified in the AIREBO paper.
To do so, it needs to compute b_ij*, i.e. the bondorder given that the
atoms i and j are placed a ficticious distance rijmag_mod apart.
Now there are two approaches to calculate the resulting forces:
1. Carry through the ficticious distance and corresponding vector
   rij_mod, correcting afterwards using the derivative of r/|r|.
2. Perform all the calculations using the real distance, and do not
   use a correction, only using rijmag_mod where necessary.
This code opts for (2). Mathematically, the approaches are equivalent
if implemented correctly, since in terms where only the normalized
vector is used, both calculations necessarily lead to the same result
since if f(x) = g(x/|x|) then for x = y/|y| f(x) = g(y/|y|/1).
The actual modified distance is only used in the lamda terms.
Note that these do not contribute to the forces between i and j, since
rijmag_mod is a constant and the corresponding derivatives are
accordingly zero.
This function should be kept in sync with bondorder(), i.e. changes
there probably also need to be performed here.

The OpenKIM Fortran implementation chooses option (1) instead, which
means that the internal values computed by the two codes are not
directly comparable.
Note that of 7/2017 the OpenKIM code contains an issue where the it
assumes dt2dij[] to be zero (since it is a r_ij derivative). This is
incorrect since dt2dij is not a derivative of the scalar distance r_ij,
but of the vector r_ij.

*/

double PairAIREBO::bondorderLJ(int i, int j, double rij_mod[3], double rijmag_mod,
                               double VA, double rij[3], double rijmag,
                               double **f, int vflag_atom)
{
  int atomi,atomj,k,n,l,atomk,atoml,atomn,atom1,atom2,atom3,atom4;
  int itype,jtype,ktype,ltype,ntype;
  double rik[3],rjl[3],rkn[3],rji[3],rki[3],rlj[3],rknmag,dNki,dwjl,bij;
  double NijC,NijH,NjiC,NjiH,wik,dwik,dwkn,wjl;
  double rikmag,rjlmag,cosjik,cosijl,g,tmp2,tmp3;
  double Etmp,pij,tmp,wij,dwij,NconjtmpI,NconjtmpJ,Nki,Nlj,dS;
  double lamdajik,lamdaijl,dgdc,dgdN,pji,Nijconj,piRC;
  double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3];
  double dN2[2],dN3[3];
  double dcosjikdrj[3],dcosijldrj[3],dcosijldrl[3];
  double Tij;
  double r32[3],r32mag,cos321,r43[3],r13[3];
  double dNlj;
  double om1234,rln[3];
  double rlnmag,dwln,r23[3],r23mag,r21[3],r21mag;
  double w21,dw21,r34[3],r34mag,cos234,w34,dw34;
  double cross321[3],cross234[3],prefactor,SpN;
  double fcikpc,fcjlpc,fcjkpc,fcilpc,fcijpc;
  double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa2,at2,cw,cwnum,cwnom;
  double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;
  double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;
  double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
  double F23[3],F12[3],F34[3],F31[3],F24[3],fi[3],fj[3],fk[3],fl[3];
  double f1[3],f2[3],f3[3],f4[4];
  double PijS,PjiS;
  double rij2,tspjik,dtsjik,tspijl,dtsijl,costmp;
  int *REBO_neighs,*REBO_neighs_i,*REBO_neighs_j,*REBO_neighs_k,*REBO_neighs_l;
  double tmppij,tmppji,dN2PIJ[2],dN2PJI[2],dN3piRC[3],dN3Tij[3];
  double tmp3pij,tmp3pji,Stb,dStb;

  double **x = atom->x;
  int *type = atom->type;

  atomi = i;
  atomj = j;
  itype = map[type[atomi]];
  jtype = map[type[atomj]];
  wij = Sp(rijmag,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
  NijC = nC[atomi]-(wij*kronecker(jtype,0));
  NijH = nH[atomi]-(wij*kronecker(jtype,1));
  NjiC = nC[atomj]-(wij*kronecker(itype,0));
  NjiH = nH[atomj]-(wij*kronecker(itype,1));
  bij = 0.0;
  tmp = 0.0;
  tmp2 = 0.0;
  tmp3 = 0.0;
  dgdc = 0.0;
  dgdN = 0.0;
  NconjtmpI = 0.0;
  NconjtmpJ = 0.0;
  Etmp = 0.0;
  Stb = 0.0;
  dStb = 0.0;

  REBO_neighs = REBO_firstneigh[i];
  for (k = 0; k < REBO_numneigh[i]; k++) {
    atomk = REBO_neighs[k];
    if (atomk != atomj) {
      ktype = map[type[atomk]];
      rik[0] = x[atomi][0]-x[atomk][0];
      rik[1] = x[atomi][1]-x[atomk][1];
      rik[2] = x[atomi][2]-x[atomk][2];
      rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
      lamdajik = 4.0*kronecker(itype,1) *
        ((rho[ktype][1]-rikmag)-(rho[jtype][1]-rijmag_mod));
      wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dS);
      Nki = nC[atomk]-(wik*kronecker(itype,0))+
        nH[atomk]-(wik*kronecker(itype,1));
      cosjik = ((rij[0]*rik[0])+(rij[1]*rik[1])+(rij[2]*rik[2])) /
        (rijmag*rikmag);
      cosjik = MIN(cosjik,1.0);
      cosjik = MAX(cosjik,-1.0);

      // evaluate splines g and derivatives dg

      g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
      Etmp += (wik*g*exp(lamdajik));
      tmp3 += (wik*dgdN*exp(lamdajik));
      NconjtmpI = NconjtmpI+(kronecker(ktype,0)*wik*Sp(Nki,Nmin,Nmax,dS));
    }
  }

  PijS = 0.0;
  dN2PIJ[0] = 0.0;
  dN2PIJ[1] = 0.0;
  PijS = PijSpline(NijC,NijH,itype,jtype,dN2PIJ);
  pij = 1.0/sqrt(1.0+Etmp+PijS);
  tmppij = -.5*cube(pij);
  tmp3pij = tmp3;

  tmp = 0.0;
  tmp2 = 0.0;
  tmp3 = 0.0;
  Etmp = 0.0;

  REBO_neighs = REBO_firstneigh[j];
  for (l = 0; l < REBO_numneigh[j]; l++) {
    atoml = REBO_neighs[l];
    if (atoml != atomi) {
      ltype = map[type[atoml]];
      rjl[0] = x[atomj][0]-x[atoml][0];
      rjl[1] = x[atomj][1]-x[atoml][1];
      rjl[2] = x[atomj][2]-x[atoml][2];
      rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
      lamdaijl = 4.0*kronecker(jtype,1) *
        ((rho[ltype][1]-rjlmag)-(rho[itype][1]-rijmag_mod));
      wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dS);
      Nlj = nC[atoml]-(wjl*kronecker(jtype,0))+nH[atoml] -
        (wjl*kronecker(jtype,1));
      cosijl = -1.0*((rij[0]*rjl[0])+(rij[1]*rjl[1])+(rij[2]*rjl[2])) /
        (rijmag*rjlmag);
      cosijl = MIN(cosijl,1.0);
      cosijl = MAX(cosijl,-1.0);

      // evaluate splines g and derivatives dg

      g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
      Etmp += (wjl*g*exp(lamdaijl));
      tmp3 += (wjl*dgdN*exp(lamdaijl));
      NconjtmpJ = NconjtmpJ+(kronecker(ltype,0)*wjl*Sp(Nlj,Nmin,Nmax,dS));
    }
  }

  PjiS = 0.0;
  dN2PJI[0] = 0.0;
  dN2PJI[1] = 0.0;
  PjiS = PijSpline(NjiC,NjiH,jtype,itype,dN2PJI);
  pji = 1.0/sqrt(1.0+Etmp+PjiS);
  tmppji = -.5*cube(pji);
  tmp3pji = tmp3;

  // evaluate Nij conj

  Nijconj = 1.0+(NconjtmpI*NconjtmpI)+(NconjtmpJ*NconjtmpJ);
  piRC = piRCSpline(NijC+NijH,NjiC+NjiH,Nijconj,itype,jtype,dN3piRC);

  Tij = 0.0;
  dN3Tij[0] = 0.0;
  dN3Tij[1] = 0.0;
  dN3Tij[2] = 0.0;
  if (itype == 0 && jtype == 0)
    Tij=TijSpline((NijC+NijH),(NjiC+NjiH),Nijconj,dN3Tij);
  Etmp = 0.0;

  if (fabs(Tij) > TOL) {
    atom2 = atomi;
    atom3 = atomj;
    r32[0] = x[atom3][0]-x[atom2][0];
    r32[1] = x[atom3][1]-x[atom2][1];
    r32[2] = x[atom3][2]-x[atom2][2];
    r32mag = sqrt((r32[0]*r32[0])+(r32[1]*r32[1])+(r32[2]*r32[2]));
    r23[0] = -r32[0];
    r23[1] = -r32[1];
    r23[2] = -r32[2];
    r23mag = r32mag;
    REBO_neighs_i = REBO_firstneigh[i];
    for (k = 0; k < REBO_numneigh[i]; k++) {
      atomk = REBO_neighs_i[k];
      atom1 = atomk;
      ktype = map[type[atomk]];
      if (atomk != atomj) {
        r21[0] = x[atom2][0]-x[atom1][0];
        r21[1] = x[atom2][1]-x[atom1][1];
        r21[2] = x[atom2][2]-x[atom1][2];
        r21mag = sqrt(r21[0]*r21[0] + r21[1]*r21[1] + r21[2]*r21[2]);
        cos321 = -1.0*((r21[0]*r32[0])+(r21[1]*r32[1])+(r21[2]*r32[2])) /
          (r21mag*r32mag);
        cos321 = MIN(cos321,1.0);
        cos321 = MAX(cos321,-1.0);
        sin321 = sqrt(1.0 - cos321*cos321);
        if ((sin321 > TOL) && (r21mag > TOL)) { // XXX was sin321 != 0.0
          w21 = Sp(r21mag,rcmin[itype][ktype],rcmaxp[itype][ktype],dw21);
          tspjik = Sp2(cos321,thmin,thmax,dtsjik);

          REBO_neighs_j = REBO_firstneigh[j];
          for (l = 0; l < REBO_numneigh[j]; l++) {
            atoml = REBO_neighs_j[l];
            atom4 = atoml;
            ltype = map[type[atoml]];
            if (!(atoml == atomi || atoml == atomk)) {
              r34[0] = x[atom3][0]-x[atom4][0];
              r34[1] = x[atom3][1]-x[atom4][1];
              r34[2] = x[atom3][2]-x[atom4][2];
              r34mag = sqrt((r34[0]*r34[0])+(r34[1]*r34[1])+(r34[2]*r34[2]));
              cos234 = (r32[0]*r34[0] + r32[1]*r34[1] + r32[2]*r34[2]) /
                (r32mag*r34mag);
              cos234 = MIN(cos234,1.0);
              cos234 = MAX(cos234,-1.0);
              sin234 = sqrt(1.0 - cos234*cos234);

              if ((sin234 > TOL) && (r34mag > TOL)) {  // XXX was sin234 != 0.0
                w34 = Sp(r34mag,rcmin[jtype][ltype],rcmaxp[jtype][ltype],dw34);
                tspijl = Sp2(cos234,thmin,thmax,dtsijl);

                cross321[0] = (r32[1]*r21[2])-(r32[2]*r21[1]);
                cross321[1] = (r32[2]*r21[0])-(r32[0]*r21[2]);
                cross321[2] = (r32[0]*r21[1])-(r32[1]*r21[0]);
                cross234[0] = (r23[1]*r34[2])-(r23[2]*r34[1]);
                cross234[1] = (r23[2]*r34[0])-(r23[0]*r34[2]);
                cross234[2] = (r23[0]*r34[1])-(r23[1]*r34[0]);

                cwnum = (cross321[0]*cross234[0]) +
                  (cross321[1]*cross234[1]) + (cross321[2]*cross234[2]);
                cwnom = r21mag*r34mag*r23mag*r23mag*sin321*sin234;
                om1234 = cwnum/cwnom;
                cw = om1234;
                Etmp += ((1.0-square(om1234))*w21*w34) *
                  (1.0-tspjik)*(1.0-tspijl);

              }
            }
          }
        }
      }
    }
  }

  bij = (.5*(pij+pji))+piRC+(Tij*Etmp);
  Stb = Sp2(bij,bLJmin[itype][jtype],bLJmax[itype][jtype],dStb);
  VA = VA*dStb;

  if (dStb != 0.0) {
    tmp = tmppij;
    dN2[0] = dN2PIJ[0];
    dN2[1] = dN2PIJ[1];
    tmp3 = tmp3pij;

    // pij forces

    REBO_neighs_i = REBO_firstneigh[i];
    for (k = 0; k < REBO_numneigh[i]; k++) {
      atomk = REBO_neighs_i[k];
      ktype = map[type[atomk]];
      if (atomk != atomj) {
        lamdajik = 0.0;
        rik[0] = x[atomi][0]-x[atomk][0];
        rik[1] = x[atomi][1]-x[atomk][1];
        rik[2] = x[atomi][2]-x[atomk][2];
        rikmag = sqrt(rik[0]*rik[0] + rik[1]*rik[1] + rik[2]*rik[2]);
        lamdajik = 4.0*kronecker(itype,1) *
          ((rho[ktype][1]-rikmag)-(rho[jtype][1]-rijmag_mod));
        wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
        cosjik = (rij[0]*rik[0] + rij[1]*rik[1] + rij[2]*rik[2]) /
          (rijmag*rikmag);
        cosjik = MIN(cosjik,1.0);
        cosjik = MAX(cosjik,-1.0);

        dcosjikdri[0] = ((rij[0]+rik[0])/(rijmag*rikmag)) -
          (cosjik*((rij[0]/(rijmag*rijmag))+(rik[0]/(rikmag*rikmag))));
        dcosjikdri[1] = ((rij[1]+rik[1])/(rijmag*rikmag)) -
          (cosjik*((rij[1]/(rijmag*rijmag))+(rik[1]/(rikmag*rikmag))));
        dcosjikdri[2] = ((rij[2]+rik[2])/(rijmag*rikmag)) -
          (cosjik*((rij[2]/(rijmag*rijmag))+(rik[2]/(rikmag*rikmag))));
        dcosjikdrk[0] = (-rij[0]/(rijmag*rikmag)) +
          (cosjik*(rik[0]/(rikmag*rikmag)));
        dcosjikdrk[1] = (-rij[1]/(rijmag*rikmag)) +
          (cosjik*(rik[1]/(rikmag*rikmag)));
        dcosjikdrk[2] = (-rij[2]/(rijmag*rikmag)) +
          (cosjik*(rik[2]/(rikmag*rikmag)));
        dcosjikdrj[0] = (-rik[0]/(rijmag*rikmag)) +
          (cosjik*(rij[0]/(rijmag*rijmag)));
        dcosjikdrj[1] = (-rik[1]/(rijmag*rikmag)) +
          (cosjik*(rij[1]/(rijmag*rijmag)));
        dcosjikdrj[2] = (-rik[2]/(rijmag*rikmag)) +
          (cosjik*(rij[2]/(rijmag*rijmag)));

        g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
        tmp2 = VA*.5*(tmp*wik*dgdc*exp(lamdajik));
        fj[0] = -tmp2*dcosjikdrj[0];
        fj[1] = -tmp2*dcosjikdrj[1];
        fj[2] = -tmp2*dcosjikdrj[2];
        fi[0] = -tmp2*dcosjikdri[0];
        fi[1] = -tmp2*dcosjikdri[1];
        fi[2] = -tmp2*dcosjikdri[2];
        fk[0] = -tmp2*dcosjikdrk[0];
        fk[1] = -tmp2*dcosjikdrk[1];
        fk[2] = -tmp2*dcosjikdrk[2];

        tmp2 = VA*.5*(tmp*wik*g*exp(lamdajik)*4.0*kronecker(itype,1));
        fi[0] += tmp2*(rik[0]/rikmag);
        fi[1] += tmp2*(rik[1]/rikmag);
        fi[2] += tmp2*(rik[2]/rikmag);
        fk[0] -= tmp2*(rik[0]/rikmag);
        fk[1] -= tmp2*(rik[1]/rikmag);
        fk[2] -= tmp2*(rik[2]/rikmag);

        // coordination forces

        // dwik forces

        tmp2 = VA*.5*(tmp*dwik*g*exp(lamdajik))/rikmag;
        fi[0] -= tmp2*rik[0];
        fi[1] -= tmp2*rik[1];
        fi[2] -= tmp2*rik[2];
        fk[0] += tmp2*rik[0];
        fk[1] += tmp2*rik[1];
        fk[2] += tmp2*rik[2];

        // PIJ forces

        tmp2 = VA*.5*(tmp*dN2[ktype]*dwik)/rikmag;
        fi[0] -= tmp2*rik[0];
        fi[1] -= tmp2*rik[1];
        fi[2] -= tmp2*rik[2];
        fk[0] += tmp2*rik[0];
        fk[1] += tmp2*rik[1];
        fk[2] += tmp2*rik[2];

        // dgdN forces

        tmp2 = VA*.5*(tmp*tmp3*dwik)/rikmag;
        fi[0] -= tmp2*rik[0];
        fi[1] -= tmp2*rik[1];
        fi[2] -= tmp2*rik[2];
        fk[0] += tmp2*rik[0];
        fk[1] += tmp2*rik[1];
        fk[2] += tmp2*rik[2];

        f[atomi][0] += fi[0]; f[atomi][1] += fi[1]; f[atomi][2] += fi[2];
        f[atomj][0] += fj[0]; f[atomj][1] += fj[1]; f[atomj][2] += fj[2];
        f[atomk][0] += fk[0]; f[atomk][1] += fk[1]; f[atomk][2] += fk[2];

        if (vflag_atom) {
          rji[0] = -rij[0]; rji[1] = -rij[1]; rji[2] = -rij[2];
          rki[0] = -rik[0]; rki[1] = -rik[1]; rki[2] = -rik[2];
          v_tally3(atomi,atomj,atomk,fj,fk,rji,rki);
        }
      }
    }

    tmp = tmppji;
    tmp3 = tmp3pji;
    dN2[0] = dN2PJI[0];
    dN2[1] = dN2PJI[1];

    REBO_neighs  =  REBO_firstneigh[j];
    for (l = 0; l < REBO_numneigh[j]; l++) {
      atoml = REBO_neighs[l];
      if (atoml !=atomi) {
        ltype = map[type[atoml]];
        rjl[0] = x[atomj][0]-x[atoml][0];
        rjl[1] = x[atomj][1]-x[atoml][1];
        rjl[2] = x[atomj][2]-x[atoml][2];
        rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
        lamdaijl = 4.0*kronecker(jtype,1) *
          ((rho[ltype][1]-rjlmag)-(rho[itype][1]-rijmag_mod));
        wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
        cosijl = (-1.0*((rij[0]*rjl[0])+(rij[1]*rjl[1])+(rij[2]*rjl[2]))) /
          (rijmag*rjlmag);
        cosijl = MIN(cosijl,1.0);
        cosijl = MAX(cosijl,-1.0);

        dcosijldri[0] = (-rjl[0]/(rijmag*rjlmag)) -
          (cosijl*rij[0]/(rijmag*rijmag));
        dcosijldri[1] = (-rjl[1]/(rijmag*rjlmag)) -
          (cosijl*rij[1]/(rijmag*rijmag));
        dcosijldri[2] = (-rjl[2]/(rijmag*rjlmag)) -
          (cosijl*rij[2]/(rijmag*rijmag));
        dcosijldrj[0] = ((-rij[0]+rjl[0])/(rijmag*rjlmag)) +
          (cosijl*((rij[0]/square(rijmag))-(rjl[0]/(rjlmag*rjlmag))));
        dcosijldrj[1] = ((-rij[1]+rjl[1])/(rijmag*rjlmag)) +
          (cosijl*((rij[1]/square(rijmag))-(rjl[1]/(rjlmag*rjlmag))));
        dcosijldrj[2] = ((-rij[2]+rjl[2])/(rijmag*rjlmag)) +
          (cosijl*((rij[2]/square(rijmag))-(rjl[2]/(rjlmag*rjlmag))));
        dcosijldrl[0] = (rij[0]/(rijmag*rjlmag))+(cosijl*rjl[0]/(rjlmag*rjlmag));
        dcosijldrl[1] = (rij[1]/(rijmag*rjlmag))+(cosijl*rjl[1]/(rjlmag*rjlmag));
        dcosijldrl[2] = (rij[2]/(rijmag*rjlmag))+(cosijl*rjl[2]/(rjlmag*rjlmag));

        // evaluate splines g and derivatives dg

        g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
        tmp2 = VA*.5*(tmp*wjl*dgdc*exp(lamdaijl));
        fi[0] = -tmp2*dcosijldri[0];
        fi[1] = -tmp2*dcosijldri[1];
        fi[2] = -tmp2*dcosijldri[2];
        fj[0] = -tmp2*dcosijldrj[0];
        fj[1] = -tmp2*dcosijldrj[1];
        fj[2] = -tmp2*dcosijldrj[2];
        fl[0] = -tmp2*dcosijldrl[0];
        fl[1] = -tmp2*dcosijldrl[1];
        fl[2] = -tmp2*dcosijldrl[2];

        tmp2 = VA*.5*(tmp*wjl*g*exp(lamdaijl)*4.0*kronecker(jtype,1));
        fj[0] += tmp2*(rjl[0]/rjlmag);
        fj[1] += tmp2*(rjl[1]/rjlmag);
        fj[2] += tmp2*(rjl[2]/rjlmag);
        fl[0] -= tmp2*(rjl[0]/rjlmag);
        fl[1] -= tmp2*(rjl[1]/rjlmag);
        fl[2] -= tmp2*(rjl[2]/rjlmag);

         // coordination forces

        // dwik forces

        tmp2 = VA*.5*(tmp*dwjl*g*exp(lamdaijl))/rjlmag;
        fj[0] -= tmp2*rjl[0];
        fj[1] -= tmp2*rjl[1];
        fj[2] -= tmp2*rjl[2];
        fl[0] += tmp2*rjl[0];
        fl[1] += tmp2*rjl[1];
        fl[2] += tmp2*rjl[2];

        // PIJ forces

        tmp2 = VA*.5*(tmp*dN2[ltype]*dwjl)/rjlmag;
        fj[0] -= tmp2*rjl[0];
        fj[1] -= tmp2*rjl[1];
        fj[2] -= tmp2*rjl[2];
        fl[0] += tmp2*rjl[0];
        fl[1] += tmp2*rjl[1];
        fl[2] += tmp2*rjl[2];

        // dgdN forces

        tmp2=VA*.5*(tmp*tmp3*dwjl)/rjlmag;
        fj[0] -= tmp2*rjl[0];
        fj[1] -= tmp2*rjl[1];
        fj[2] -= tmp2*rjl[2];
        fl[0] += tmp2*rjl[0];
        fl[1] += tmp2*rjl[1];
        fl[2] += tmp2*rjl[2];

        f[atomi][0] += fi[0]; f[atomi][1] += fi[1]; f[atomi][2] += fi[2];
        f[atomj][0] += fj[0]; f[atomj][1] += fj[1]; f[atomj][2] += fj[2];
        f[atoml][0] += fl[0]; f[atoml][1] += fl[1]; f[atoml][2] += fl[2];

        if (vflag_atom) {
          rlj[0] = -rjl[0]; rlj[1] = -rjl[1]; rlj[2] = -rjl[2];
          v_tally3(atomi,atomj,atoml,fi,fl,rij,rlj);
        }
      }
    }

    // piRC forces

    dN3[0] = dN3piRC[0];
    dN3[1] = dN3piRC[1];
    dN3[2] = dN3piRC[2];

    REBO_neighs_i = REBO_firstneigh[i];
    for (k = 0; k < REBO_numneigh[i]; k++) {
      atomk = REBO_neighs_i[k];
      if (atomk != atomj) {
        ktype = map[type[atomk]];
        rik[0] = x[atomi][0]-x[atomk][0];
        rik[1] = x[atomi][1]-x[atomk][1];
        rik[2] = x[atomi][2]-x[atomk][2];
        rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
        wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
        Nki = nC[atomk]-(wik*kronecker(itype,0))+nH[atomk] -
          (wik*kronecker(itype,1));
        SpN = Sp(Nki,Nmin,Nmax,dNki);

        tmp2 = VA*dN3[0]*dwik/rikmag;
        f[atomi][0] -= tmp2*rik[0];
        f[atomi][1] -= tmp2*rik[1];
        f[atomi][2] -= tmp2*rik[2];
        f[atomk][0] += tmp2*rik[0];
        f[atomk][1] += tmp2*rik[1];
        f[atomk][2] += tmp2*rik[2];

        if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

        // due to kronecker(ktype, 0) term in contribution
        // to NconjtmpI and later Nijconj
        if (ktype != 0) continue;

        tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
        f[atomi][0] -= tmp2*rik[0];
        f[atomi][1] -= tmp2*rik[1];
        f[atomi][2] -= tmp2*rik[2];
        f[atomk][0] += tmp2*rik[0];
        f[atomk][1] += tmp2*rik[1];
        f[atomk][2] += tmp2*rik[2];

        if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

        if (fabs(dNki) > TOL) {
          REBO_neighs_k = REBO_firstneigh[atomk];
          for (n = 0; n < REBO_numneigh[atomk]; n++) {
            atomn = REBO_neighs_k[n];
            if (atomn != atomi) {
              ntype = map[type[atomn]];
              rkn[0] = x[atomk][0]-x[atomn][0];
              rkn[1] = x[atomk][1]-x[atomn][1];
              rkn[2] = x[atomk][2]-x[atomn][2];
              rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
              Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);

              tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)/rknmag;
              f[atomk][0] -= tmp2*rkn[0];
              f[atomk][1] -= tmp2*rkn[1];
              f[atomk][2] -= tmp2*rkn[2];
              f[atomn][0] += tmp2*rkn[0];
              f[atomn][1] += tmp2*rkn[1];
              f[atomn][2] += tmp2*rkn[2];

              if (vflag_atom) v_tally2(atomk,atomn,-tmp2,rkn);
            }
          }
        }
      }
    }

    // piRC forces to J side

    REBO_neighs = REBO_firstneigh[atomj];
    for (l = 0; l < REBO_numneigh[atomj]; l++) {
      atoml = REBO_neighs[l];
      if (atoml != atomi) {
        ltype = map[type[atoml]];
        rjl[0] = x[atomj][0]-x[atoml][0];
        rjl[1] = x[atomj][1]-x[atoml][1];
        rjl[2] = x[atomj][2]-x[atoml][2];
        rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
        wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
        Nlj = nC[atoml]-(wjl*kronecker(jtype,0))+nH[atoml] -
          (wjl*kronecker(jtype,1));
        SpN = Sp(Nlj,Nmin,Nmax,dNlj);

        tmp2 = VA*dN3[1]*dwjl/rjlmag;
        f[atomj][0] -= tmp2*rjl[0];
        f[atomj][1] -= tmp2*rjl[1];
        f[atomj][2] -= tmp2*rjl[2];
        f[atoml][0] += tmp2*rjl[0];
        f[atoml][1] += tmp2*rjl[1];
        f[atoml][2] += tmp2*rjl[2];

        if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

        // due to kronecker(ltype, 0) term in contribution
        // to NconjtmpJ and later Nijconj
        if (ltype != 0) continue;

        tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
        f[atomj][0] -= tmp2*rjl[0];
        f[atomj][1] -= tmp2*rjl[1];
        f[atomj][2] -= tmp2*rjl[2];
        f[atoml][0] += tmp2*rjl[0];
        f[atoml][1] += tmp2*rjl[1];
        f[atoml][2] += tmp2*rjl[2];

        if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

        if (fabs(dNlj) > TOL) {
          REBO_neighs_l = REBO_firstneigh[atoml];
          for (n = 0; n < REBO_numneigh[atoml]; n++) {
            atomn = REBO_neighs_l[n];
            if (atomn != atomj) {
              ntype = map[type[atomn]];
              rln[0] = x[atoml][0]-x[atomn][0];
              rln[1] = x[atoml][1]-x[atomn][1];
              rln[2] = x[atoml][2]-x[atomn][2];
              rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
              Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);

              tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)/rlnmag;
              f[atoml][0] -= tmp2*rln[0];
              f[atoml][1] -= tmp2*rln[1];
              f[atoml][2] -= tmp2*rln[2];
              f[atomn][0] += tmp2*rln[0];
              f[atomn][1] += tmp2*rln[1];
              f[atomn][2] += tmp2*rln[2];

              if (vflag_atom) v_tally2(atoml,atomn,-tmp2,rln);
            }
          }
        }
      }
    }

    if (fabs(Tij) > TOL) {
      dN3[0] = dN3Tij[0];
      dN3[1] = dN3Tij[1];
      dN3[2] = dN3Tij[2];
      atom2 = atomi;
      atom3 = atomj;
      r32[0] = x[atom3][0]-x[atom2][0];
      r32[1] = x[atom3][1]-x[atom2][1];
      r32[2] = x[atom3][2]-x[atom2][2];
      r32mag = sqrt((r32[0]*r32[0])+(r32[1]*r32[1])+(r32[2]*r32[2]));
      r23[0] = -r32[0];
      r23[1] = -r32[1];
      r23[2] = -r32[2];
      r23mag = r32mag;
      REBO_neighs_i = REBO_firstneigh[i];
      for (k = 0; k < REBO_numneigh[i]; k++) {
        atomk = REBO_neighs_i[k];
        atom1 = atomk;
        ktype = map[type[atomk]];
        if (atomk != atomj) {
          r21[0] = x[atom2][0]-x[atom1][0];
          r21[1] = x[atom2][1]-x[atom1][1];
          r21[2] = x[atom2][2]-x[atom1][2];
          r21mag = sqrt(r21[0]*r21[0] + r21[1]*r21[1] + r21[2]*r21[2]);
          cos321 = ((r21[0]*rij[0])+(r21[1]*rij[1])+(r21[2]*rij[2])) /
            (r21mag*rijmag);
          cos321 = MIN(cos321,1.0);
          cos321 = MAX(cos321,-1.0);
          sin321 = sqrt(1.0 - cos321*cos321);
          if ((sin321 > TOL) && (r21mag > TOL)) { // XXX was sin321 != 0.0
            sink2i = 1.0/(sin321*sin321);
            rik2i = 1.0/(r21mag*r21mag);
            rr = (rijmag*rijmag)-(r21mag*r21mag);
            rjk[0] = r21[0]-r23[0];
            rjk[1] = r21[1]-r23[1];
            rjk[2] = r21[2]-r23[2];
            rjk2 = (rjk[0]*rjk[0])+(rjk[1]*rjk[1])+(rjk[2]*rjk[2]);
            rijrik = 2.0*r23mag*r21mag;
            rik2 = r21mag*r21mag;
            dctik = (-rr+rjk2)/(rijrik*rik2);
            dctij = (rr+rjk2)/(rijrik*r23mag*r23mag);
            dctjk = -2.0/rijrik;
            w21 = Sp(r21mag,rcmin[itype][ktype],rcmaxp[itype][ktype],dw21);
            rijmag = r32mag;
            rikmag = r21mag;
            rij2 = r32mag*r32mag;
            rik2 = r21mag*r21mag;
            costmp = 0.5*(rij2+rik2-rjk2)/rijmag/rikmag;
            tspjik = Sp2(costmp,thmin,thmax,dtsjik);
            dtsjik = -dtsjik;

            REBO_neighs_j = REBO_firstneigh[j];
            for (l = 0; l < REBO_numneigh[j]; l++) {
              atoml = REBO_neighs_j[l];
              atom4 = atoml;
              ltype = map[type[atoml]];
              if (!(atoml == atomi || atoml == atomk)) {
                r34[0] = x[atom3][0]-x[atom4][0];
                r34[1] = x[atom3][1]-x[atom4][1];
                r34[2] = x[atom3][2]-x[atom4][2];
                r34mag = sqrt(r34[0]*r34[0] + r34[1]*r34[1] + r34[2]*r34[2]);
                cos234 = (r32[0]*r34[0] + r32[1]*r34[1] + r32[2]*r34[2]) /
                  (r32mag*r34mag);
                cos234 = MIN(cos234,1.0);
                cos234 = MAX(cos234,-1.0);
                sin234 = sqrt(1.0 - cos234*cos234);

                if ((sin234 > TOL) && (r34mag > TOL)) { // XXX was sin234 != 0.0
                  sinl2i = 1.0/(sin234*sin234);
                  rjl2i = 1.0/(r34mag*r34mag);
                  w34 = Sp(r34mag,rcmin[jtype][ltype],
                           rcmaxp[jtype][ltype],dw34);
                  rr = (r23mag*r23mag)-(r34mag*r34mag);
                  ril[0] = r23[0]+r34[0];
                  ril[1] = r23[1]+r34[1];
                  ril[2] = r23[2]+r34[2];
                  ril2 = (ril[0]*ril[0])+(ril[1]*ril[1])+(ril[2]*ril[2]);
                  rijrjl = 2.0*r23mag*r34mag;
                  rjl2 = r34mag*r34mag;
                  dctjl = (-rr+ril2)/(rijrjl*rjl2);
                  dctji = (rr+ril2)/(rijrjl*r23mag*r23mag);
                  dctil = -2.0/rijrjl;
                  rjlmag = r34mag;
                  rjl2 = r34mag*r34mag;
                  costmp = 0.5*(rij2+rjl2-ril2)/rijmag/rjlmag;
                  tspijl = Sp2(costmp,thmin,thmax,dtsijl);
                  dtsijl = -dtsijl; //need minus sign
                  prefactor = VA*Tij;

                  cross321[0] = (r32[1]*r21[2])-(r32[2]*r21[1]);
                  cross321[1] = (r32[2]*r21[0])-(r32[0]*r21[2]);
                  cross321[2] = (r32[0]*r21[1])-(r32[1]*r21[0]);
                  cross234[0] = (r23[1]*r34[2])-(r23[2]*r34[1]);
                  cross234[1] = (r23[2]*r34[0])-(r23[0]*r34[2]);
                  cross234[2] = (r23[0]*r34[1])-(r23[1]*r34[0]);

                  cwnum = (cross321[0]*cross234[0]) +
                    (cross321[1]*cross234[1])+(cross321[2]*cross234[2]);
                  cwnom = r21mag*r34mag*r23mag*r23mag*sin321*sin234;
                  om1234 = cwnum/cwnom;
                  cw = om1234;

                  dt1dik = (rik2i)-(dctik*sink2i*cos321);
                  dt1djk = (-dctjk*sink2i*cos321);
                  dt1djl = (rjl2i)-(dctjl*sinl2i*cos234);
                  dt1dil = (-dctil*sinl2i*cos234);
                  dt1dij = (2.0/(r23mag*r23mag))-(dctij*sink2i*cos321) -
                    (dctji*sinl2i*cos234);

                  dt2dik[0] = (-r23[2]*cross234[1])+(r23[1]*cross234[2]);
                  dt2dik[1] = (-r23[0]*cross234[2])+(r23[2]*cross234[0]);
                  dt2dik[2] = (-r23[1]*cross234[0])+(r23[0]*cross234[1]);

                  dt2djl[0] = (-r23[1]*cross321[2])+(r23[2]*cross321[1]);
                  dt2djl[1] = (-r23[2]*cross321[0])+(r23[0]*cross321[2]);
                  dt2djl[2] = (-r23[0]*cross321[1])+(r23[1]*cross321[0]);

                  dt2dij[0] = (r21[2]*cross234[1])-(r34[2]*cross321[1]) -
                    (r21[1]*cross234[2])+(r34[1]*cross321[2]);
                  dt2dij[1] = (r21[0]*cross234[2])-(r34[0]*cross321[2]) -
                    (r21[2]*cross234[0])+(r34[2]*cross321[0]);
                  dt2dij[2] = (r21[1]*cross234[0])-(r34[1]*cross321[0]) -
                    (r21[0]*cross234[1])+(r34[0]*cross321[1]);

                  aa = (prefactor*2.0*cw/cwnom)*w21*w34 *
                    (1.0-tspjik)*(1.0-tspijl);
                  aaa2 = -prefactor*(1.0-square(om1234)) * w21*w34;
                  at2 = aa*cwnum;

                  fcijpc = (-dt1dij*at2)+(aaa2*dtsjik*dctij*(1.0-tspijl)) +
                    (aaa2*dtsijl*dctji*(1.0-tspjik));
                  fcikpc = (-dt1dik*at2)+(aaa2*dtsjik*dctik*(1.0-tspijl));
                  fcjlpc = (-dt1djl*at2)+(aaa2*dtsijl*dctjl*(1.0-tspjik));
                  fcjkpc = (-dt1djk*at2)+(aaa2*dtsjik*dctjk*(1.0-tspijl));
                  fcilpc = (-dt1dil*at2)+(aaa2*dtsijl*dctil*(1.0-tspjik));

                  F23[0] = (fcijpc*r23[0])+(aa*dt2dij[0]);
                  F23[1] = (fcijpc*r23[1])+(aa*dt2dij[1]);
                  F23[2] = (fcijpc*r23[2])+(aa*dt2dij[2]);

                  F12[0] = (fcikpc*r21[0])+(aa*dt2dik[0]);
                  F12[1] = (fcikpc*r21[1])+(aa*dt2dik[1]);
                  F12[2] = (fcikpc*r21[2])+(aa*dt2dik[2]);

                  F34[0] = (fcjlpc*r34[0])+(aa*dt2djl[0]);
                  F34[1] = (fcjlpc*r34[1])+(aa*dt2djl[1]);
                  F34[2] = (fcjlpc*r34[2])+(aa*dt2djl[2]);

                  F31[0] = (fcjkpc*rjk[0]);
                  F31[1] = (fcjkpc*rjk[1]);
                  F31[2] = (fcjkpc*rjk[2]);

                  F24[0] = (fcilpc*ril[0]);
                  F24[1] = (fcilpc*ril[1]);
                  F24[2] = (fcilpc*ril[2]);

                  f1[0] = -F12[0]-F31[0];
                  f1[1] = -F12[1]-F31[1];
                  f1[2] = -F12[2]-F31[2];
                  f2[0] = F23[0]+F12[0]+F24[0];
                  f2[1] = F23[1]+F12[1]+F24[1];
                  f2[2] = F23[2]+F12[2]+F24[2];
                  f3[0] = -F23[0]+F34[0]+F31[0];
                  f3[1] = -F23[1]+F34[1]+F31[1];
                  f3[2] = -F23[2]+F34[2]+F31[2];
                  f4[0] = -F34[0]-F24[0];
                  f4[1] = -F34[1]-F24[1];
                  f4[2] = -F34[2]-F24[2];

                  // coordination forces

                  tmp2 = VA*Tij*((1.0-(om1234*om1234))) *
                    (1.0-tspjik)*(1.0-tspijl)*dw21*w34/r21mag;
                  f2[0] -= tmp2*r21[0];
                  f2[1] -= tmp2*r21[1];
                  f2[2] -= tmp2*r21[2];
                  f1[0] += tmp2*r21[0];
                  f1[1] += tmp2*r21[1];
                  f1[2] += tmp2*r21[2];

                  tmp2 = VA*Tij*((1.0-(om1234*om1234))) *
                    (1.0-tspjik)*(1.0-tspijl)*w21*dw34/r34mag;
                  f3[0] -= tmp2*r34[0];
                  f3[1] -= tmp2*r34[1];
                  f3[2] -= tmp2*r34[2];
                  f4[0] += tmp2*r34[0];
                  f4[1] += tmp2*r34[1];
                  f4[2] += tmp2*r34[2];

                  f[atom1][0] += f1[0]; f[atom1][1] += f1[1];
                  f[atom1][2] += f1[2];
                  f[atom2][0] += f2[0]; f[atom2][1] += f2[1];
                  f[atom2][2] += f2[2];
                  f[atom3][0] += f3[0]; f[atom3][1] += f3[1];
                  f[atom3][2] += f3[2];
                  f[atom4][0] += f4[0]; f[atom4][1] += f4[1];
                  f[atom4][2] += f4[2];

                  if (vflag_atom) {
                    r13[0] = -rjk[0]; r13[1] = -rjk[1]; r13[2] = -rjk[2];
                    r43[0] = -r34[0]; r43[1] = -r34[1]; r43[2] = -r34[2];
                    v_tally4(atom1,atom2,atom3,atom4,f1,f2,f4,r13,r23,r43);
                  }
                }
              }
            }
          }
        }
      }

      REBO_neighs = REBO_firstneigh[i];
      for (k = 0; k < REBO_numneigh[i]; k++) {
        atomk = REBO_neighs[k];
        if (atomk != atomj) {
          ktype = map[type[atomk]];
          rik[0] = x[atomi][0]-x[atomk][0];
          rik[1] = x[atomi][1]-x[atomk][1];
          rik[2] = x[atomi][2]-x[atomk][2];
          rikmag = sqrt((rik[0]*rik[0])+(rik[1]*rik[1])+(rik[2]*rik[2]));
          wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);
          Nki = nC[atomk]-(wik*kronecker(itype,0))+nH[atomk] -
            (wik*kronecker(itype,1));
          SpN = Sp(Nki,Nmin,Nmax,dNki);

          tmp2 = VA*dN3[0]*dwik*Etmp/rikmag;
          f[atomi][0] -= tmp2*rik[0];
          f[atomi][1] -= tmp2*rik[1];
          f[atomi][2] -= tmp2*rik[2];
          f[atomk][0] += tmp2*rik[0];
          f[atomk][1] += tmp2*rik[1];
          f[atomk][2] += tmp2*rik[2];

          if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

          // due to kronecker(ktype, 0) term in contribution
          // to NconjtmpI and later Nijconj
          if (ktype != 0) continue;

          tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
          f[atomi][0] -= tmp2*rik[0];
          f[atomi][1] -= tmp2*rik[1];
          f[atomi][2] -= tmp2*rik[2];
          f[atomk][0] += tmp2*rik[0];
          f[atomk][1] += tmp2*rik[1];
          f[atomk][2] += tmp2*rik[2];

          if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);

          if (fabs(dNki) > TOL) {
            REBO_neighs_k = REBO_firstneigh[atomk];
            for (n = 0; n < REBO_numneigh[atomk]; n++) {
              atomn = REBO_neighs_k[n];
              ntype = map[type[atomn]];
              if (atomn !=atomi) {
                rkn[0] = x[atomk][0]-x[atomn][0];
                rkn[1] = x[atomk][1]-x[atomn][1];
                rkn[2] = x[atomk][2]-x[atomn][2];
                rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
                Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);

                tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)*Etmp/rknmag;
                f[atomk][0] -= tmp2*rkn[0];
                f[atomk][1] -= tmp2*rkn[1];
                f[atomk][2] -= tmp2*rkn[2];
                f[atomn][0] += tmp2*rkn[0];
                f[atomn][1] += tmp2*rkn[1];
                f[atomn][2] += tmp2*rkn[2];

                if (vflag_atom) v_tally2(atomk,atomn,-tmp2,rkn);
              }
            }
          }
        }
      }

      // Tij forces

      REBO_neighs = REBO_firstneigh[j];
      for (l = 0; l < REBO_numneigh[j]; l++) {
        atoml = REBO_neighs[l];
        if (atoml != atomi) {
          ltype = map[type[atoml]];
          rjl[0] = x[atomj][0]-x[atoml][0];
          rjl[1] = x[atomj][1]-x[atoml][1];
          rjl[2] = x[atomj][2]-x[atoml][2];
          rjlmag = sqrt((rjl[0]*rjl[0])+(rjl[1]*rjl[1])+(rjl[2]*rjl[2]));
          wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);
          Nlj = nC[atoml]-(wjl*kronecker(jtype,0))+nH[atoml] -
            (wjl*kronecker(jtype,1));
          SpN = Sp(Nlj,Nmin,Nmax,dNlj);

          tmp2 = VA*dN3[1]*dwjl*Etmp/rjlmag;
          f[atomj][0] -= tmp2*rjl[0];
          f[atomj][1] -= tmp2*rjl[1];
          f[atomj][2] -= tmp2*rjl[2];
          f[atoml][0] += tmp2*rjl[0];
          f[atoml][1] += tmp2*rjl[1];
          f[atoml][2] += tmp2*rjl[2];

          if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

          // due to kronecker(ltype, 0) term in contribution
          // to NconjtmpJ and later Nijconj
          if (ltype != 0) continue;

          tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
          f[atomj][0] -= tmp2*rjl[0];
          f[atomj][1] -= tmp2*rjl[1];
          f[atomj][2] -= tmp2*rjl[2];
          f[atoml][0] += tmp2*rjl[0];
          f[atoml][1] += tmp2*rjl[1];
          f[atoml][2] += tmp2*rjl[2];

          if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);

          if (fabs(dNlj) > TOL) {
            REBO_neighs_l = REBO_firstneigh[atoml];
            for (n = 0; n < REBO_numneigh[atoml]; n++) {
              atomn = REBO_neighs_l[n];
              ntype = map[type[atomn]];
              if (atomn != atomj) {
                rln[0] = x[atoml][0]-x[atomn][0];
                rln[1] = x[atoml][1]-x[atomn][1];
                rln[2] = x[atoml][2]-x[atomn][2];
                rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
                Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);

                tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)*Etmp/rlnmag;
                f[atoml][0] -= tmp2*rln[0];
                f[atoml][1] -= tmp2*rln[1];
                f[atoml][2] -= tmp2*rln[2];
                f[atomn][0] += tmp2*rln[0];
                f[atomn][1] += tmp2*rln[1];
                f[atomn][2] += tmp2*rln[2];

                if (vflag_atom) v_tally2(atoml,atomn,-tmp2,rln);
              }
            }
          }
        }
      }
    }
  }

  return Stb;
}

/* ----------------------------------------------------------------------
   G spline
------------------------------------------------------------------------- */

double PairAIREBO::gSpline(double costh, double Nij, int typei,
                           double *dgdc, double *dgdN)
{
  double coeffs[6],dS,g1,g2,dg1,dg2,cut,g;
  int i,j;

  i = 0;
  j = 0;
  g = 0.0;
  cut = 0.0;
  dS = 0.0;
  dg1 = 0.0;
  dg2 = 0.0;
  *dgdc = 0.0;
  *dgdN = 0.0;

  // central atom is Carbon

  if (typei == 0) {
    if (costh < gCdom[0]) costh = gCdom[0];
    if (costh > gCdom[4]) costh = gCdom[4];
    if (Nij >= NCmax) {
      for (i = 0; i < 4; i++) {
        if (costh >= gCdom[i] && costh <= gCdom[i+1]) {
          for (j = 0; j < 6; j++) coeffs[j] = gC2[i][j];
        }
      }
      g2 = Sp5th(costh,coeffs,&dg2);
      g = g2;
      *dgdc = dg2;
      *dgdN = 0.0;
    }
    if (Nij <= NCmin) {
      for (i = 0; i < 4; i++) {
        if (costh >= gCdom[i] && costh <= gCdom[i+1]) {
          for (j = 0; j < 6; j++) coeffs[j] = gC1[i][j];
        }
      }
      g1 = Sp5th(costh,coeffs,&dg1);
      g = g1;
      *dgdc = dg1;
      *dgdN = 0.0;
    }
    if (Nij > NCmin && Nij < NCmax) {
      for (i = 0; i < 4; i++) {
        if (costh >= gCdom[i] && costh <= gCdom[i+1]) {
          for (j = 0; j < 6; j++) coeffs[j] = gC1[i][j];
        }
      }
      g1 = Sp5th(costh,coeffs,&dg1);
      for (i = 0; i < 4; i++) {
        if (costh >= gCdom[i] && costh <= gCdom[i+1]) {
          for (j = 0; j < 6; j++) coeffs[j] = gC2[i][j];
        }
      }
      g2 = Sp5th(costh,coeffs,&dg2);
      cut = Sp(Nij,NCmin,NCmax,dS);
      g = g2+cut*(g1-g2);
      *dgdc = dg2+(cut*(dg1-dg2));
      *dgdN = dS*(g1-g2);
    }
  }

  // central atom is Hydrogen

  if (typei == 1) {
    if (costh < gHdom[0]) costh = gHdom[0];
    if (costh > gHdom[3]) costh = gHdom[3];
    for (i = 0; i < 3; i++) {
      if (costh >= gHdom[i] && costh <= gHdom[i+1]) {
        for (j = 0; j < 6; j++) coeffs[j] = gH[i][j];
      }
    }
    g = Sp5th(costh,coeffs,&dg1);
    *dgdN = 0.0;
    *dgdc = dg1;
  }

  return g;
}

/* ----------------------------------------------------------------------
   Pij spline
------------------------------------------------------------------------- */

double PairAIREBO::PijSpline(double NijC, double NijH, int typei, int typej,
                             double dN2[2])
{
  int x,y;
  double Pij;

  x = 0;
  y = 0;
  dN2[0] = 0.0;
  dN2[1] = 0.0;
  Pij = 0.0;

  if (typei == 1) return Pij;

  if (typej == 0) {

    // if inputs are out of bounds set them back to a point in bounds

    if (NijC < pCCdom[0][0]) NijC=pCCdom[0][0];
    if (NijC > pCCdom[0][1]) NijC=pCCdom[0][1];
    if (NijH < pCCdom[1][0]) NijH=pCCdom[1][0];
    if (NijH > pCCdom[1][1]) NijH=pCCdom[1][1];
    x = (int) floor(NijC);
    y = (int) floor(NijH);

    if (fabs(NijC-floor(NijC)) < TOL && fabs(NijH-floor(NijH)) < TOL) {
      Pij    = PCCf[x][y];
      dN2[0] = PCCdfdx[x][y];
      dN2[1] = PCCdfdy[x][y];
    } else {
      if (NijC == pCCdom[0][1]) --x;
      if (NijH == pCCdom[1][1]) --y;
      Pij = Spbicubic(NijC,NijH,pCC[x][y],dN2);
    }

  } else if (typej == 1) {

    // if inputs are out of bounds set them back to a point in bounds

    if (NijC < pCHdom[0][0]) NijC=pCHdom[0][0];
    if (NijC > pCHdom[0][1]) NijC=pCHdom[0][1];
    if (NijH < pCHdom[1][0]) NijH=pCHdom[1][0];
    if (NijH > pCHdom[1][1]) NijH=pCHdom[1][1];
    x = (int) floor(NijC);
    y = (int) floor(NijH);

    if (fabs(NijC-floor(NijC)) < TOL && fabs(NijH-floor(NijH)) < TOL) {
      Pij = PCHf[x][y];
      dN2[0] = PCHdfdx[x][y];
      dN2[1] = PCHdfdy[x][y];
    } else {
      if (NijC == pCHdom[0][1]) --x;
      if (NijH == pCHdom[1][1]) --y;
      Pij = Spbicubic(NijC,NijH,pCH[x][y],dN2);
    }
  }
  return Pij;
}

/* ----------------------------------------------------------------------
   PiRC spline
------------------------------------------------------------------------- */

double PairAIREBO::piRCSpline(double Nij, double Nji, double Nijconj,
                              int typei, int typej, double dN3[3])
{
  int x,y,z;
  double piRC;
  x=0;
  y=0;
  z=0;
  dN3[0]=0.0;
  dN3[1]=0.0;
  dN3[2]=0.0;

  if (typei==0 && typej==0) {

    // CC interaction

    // if the inputs are out of bounds set them back to a point in bounds

    if (Nij < piCCdom[0][0]) Nij=piCCdom[0][0];
    if (Nij > piCCdom[0][1]) Nij=piCCdom[0][1];
    if (Nji < piCCdom[1][0]) Nji=piCCdom[1][0];
    if (Nji > piCCdom[1][1]) Nji=piCCdom[1][1];
    if (Nijconj < piCCdom[2][0]) Nijconj=piCCdom[2][0];
    if (Nijconj > piCCdom[2][1]) Nijconj=piCCdom[2][1];
    x = (int) floor(Nij);
    y = (int) floor(Nji);
    z = (int) floor(Nijconj);

    if (fabs(Nij-floor(Nij)) < TOL && fabs(Nji-floor(Nji)) < TOL
        && fabs(Nijconj-floor(Nijconj)) < TOL) {
      piRC=piCCf[x][y][z];
      dN3[0]=piCCdfdx[x][y][z];
      dN3[1]=piCCdfdy[x][y][z];
      dN3[2]=piCCdfdz[x][y][z];
    } else {
      if (Nij == piCCdom[0][1]) --x;
      if (Nji == piCCdom[1][1]) --y;
      if (Nijconj == piCCdom[2][1]) --z;
      piRC=Sptricubic(Nij,Nji,Nijconj,piCC[x][y][z],dN3);
    }
  } else if ((typei==0 && typej==1) || (typei==1 && typej==0)) {

    // CH interaction

    // if the inputs are out of bounds set them back to a point in bounds

    if (Nij < piCHdom[0][0]) Nij=piCHdom[0][0];
    if (Nij > piCHdom[0][1]) Nij=piCHdom[0][1];
    if (Nji < piCHdom[1][0]) Nji=piCHdom[1][0];
    if (Nji > piCHdom[1][1]) Nji=piCHdom[1][1];
    if (Nijconj < piCHdom[2][0]) Nijconj=piCHdom[2][0];
    if (Nijconj > piCHdom[2][1]) Nijconj=piCHdom[2][1];
    x = (int) floor(Nij);
    y = (int) floor(Nji);
    z = (int) floor(Nijconj);

    if (fabs(Nij-floor(Nij)) < TOL && fabs(Nji-floor(Nji)) < TOL
        && fabs(Nijconj-floor(Nijconj)) < TOL) {
      piRC=piCHf[x][y][z];
      dN3[0]=piCHdfdx[x][y][z];
      dN3[1]=piCHdfdy[x][y][z];
      dN3[2]=piCHdfdz[x][y][z];
    } else {
      if (Nij == piCHdom[0][1]) --x;
      if (Nji == piCHdom[1][1]) --y;
      if (Nijconj == piCHdom[2][1]) --z;
      piRC=Sptricubic(Nij,Nji,Nijconj,piCH[x][y][z],dN3);
    }
  } else if (typei==1 && typej==1) {
    if (Nij < piHHdom[0][0]) Nij=piHHdom[0][0];
    if (Nij > piHHdom[0][1]) Nij=piHHdom[0][1];
    if (Nji < piHHdom[1][0]) Nji=piHHdom[1][0];
    if (Nji > piHHdom[1][1]) Nji=piHHdom[1][1];
    if (Nijconj < piHHdom[2][0]) Nijconj=piHHdom[2][0];
    if (Nijconj > piHHdom[2][1]) Nijconj=piHHdom[2][1];
    x = (int) floor(Nij);
    y = (int) floor(Nji);
    z = (int) floor(Nijconj);

    if (fabs(Nij-floor(Nij)) < TOL && fabs(Nji-floor(Nji)) < TOL
        && fabs(Nijconj-floor(Nijconj)) < TOL) {
      piRC=piHHf[x][y][z];
      dN3[0]=piHHdfdx[x][y][z];
      dN3[1]=piHHdfdy[x][y][z];
      dN3[2]=piHHdfdz[x][y][z];
    } else {
      if (Nij == piHHdom[0][1]) --x;
      if (Nji == piHHdom[1][1]) --y;
      if (Nijconj == piHHdom[2][1]) --z;
      piRC=Sptricubic(Nij,Nji,Nijconj,piHH[x][y][z],dN3);
    }
  }

  return piRC;
}

/* ----------------------------------------------------------------------
   Tij spline
------------------------------------------------------------------------- */

double PairAIREBO::TijSpline(double Nij, double Nji,
                             double Nijconj, double dN3[3])
{
  int x,y,z;
  double Tijf;

  x=0;
  y=0;
  z=0;
  Tijf=0.0;
  dN3[0]=0.0;
  dN3[1]=0.0;
  dN3[2]=0.0;

  //if the inputs are out of bounds set them back to a point in bounds

  if (Nij < Tijdom[0][0]) Nij=Tijdom[0][0];
  if (Nij > Tijdom[0][1]) Nij=Tijdom[0][1];
  if (Nji < Tijdom[1][0]) Nji=Tijdom[1][0];
  if (Nji > Tijdom[1][1]) Nji=Tijdom[1][1];
  if (Nijconj < Tijdom[2][0]) Nijconj=Tijdom[2][0];
  if (Nijconj > Tijdom[2][1]) Nijconj=Tijdom[2][1];
  x = (int) floor(Nij);
  y = (int) floor(Nji);
  z = (int) floor(Nijconj);

  if (fabs(Nij-floor(Nij)) < TOL && fabs(Nji-floor(Nji)) < TOL
      && fabs(Nijconj-floor(Nijconj)) < TOL) {
    Tijf=Tf[x][y][z];
    dN3[0]=Tdfdx[x][y][z];
    dN3[1]=Tdfdy[x][y][z];
    dN3[2]=Tdfdz[x][y][z];
  } else {
    if (Nij == Tijdom[0][1]) --x;
    if (Nji == Tijdom[1][1]) --y;
    if (Nijconj == Tijdom[2][1]) --z;
    Tijf=Sptricubic(Nij,Nji,Nijconj,Tijc[x][y][z],dN3);
  }

  return Tijf;
}

/* ----------------------------------------------------------------------
   read AIREBO potential file
------------------------------------------------------------------------- */

void PairAIREBO::read_file(char *filename)
{
  int i,j,k,l,limit;
  char s[MAXLINE];

  // REBO Parameters (AIREBO)

  double rcmin_CC,rcmin_CH,rcmin_HH,rcmax_CC,rcmax_CH,
    rcmax_HH,rcmaxp_CC,rcmaxp_CH,rcmaxp_HH;
  double Q_CC,Q_CH,Q_HH,alpha_CC,alpha_CH,alpha_HH,A_CC,A_CH,A_HH;
  double BIJc_CC1,BIJc_CC2,BIJc_CC3,BIJc_CH1,BIJc_CH2,BIJc_CH3,
    BIJc_HH1,BIJc_HH2,BIJc_HH3;
  double Beta_CC1,Beta_CC2,Beta_CC3,Beta_CH1,Beta_CH2,Beta_CH3,
    Beta_HH1,Beta_HH2,Beta_HH3;
  double rho_CC,rho_CH,rho_HH;

  // LJ Parameters (AIREBO)

  double rcLJmin_CC,rcLJmin_CH,rcLJmin_HH,rcLJmax_CC,rcLJmax_CH,
    rcLJmax_HH,bLJmin_CC;
  double bLJmin_CH,bLJmin_HH,bLJmax_CC,bLJmax_CH,bLJmax_HH,
    epsilon_CC,epsilon_CH,epsilon_HH;
  double sigma_CC,sigma_CH,sigma_HH,epsilonT_CCCC,epsilonT_CCCH,epsilonT_HCCH;

  // additional parameters for Morse potential.
  double epsilonM_CC,epsilonM_CH,epsilonM_HH,alphaM_CC,alphaM_CH,alphaM_HH;
  double reqM_CC,reqM_CH,reqM_HH;

  MPI_Comm_rank(world,&me);

  // read file on proc 0

  if (me == 0) {
    FILE *fp = force->open_potential(filename);
    if (fp == NULL) {
      char str[128];
      if (morseflag)
        sprintf(str,"Cannot open AIREBO-M potential file %s",filename);
      else
        sprintf(str,"Cannot open AIREBO potential file %s",filename);
      error->one(FLERR,str);
    }

    // skip initial comment lines

    while (1) {
      fgets(s,MAXLINE,fp);
      if (s[0] != '#') break;
    }

    // read parameters

    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmin_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmin_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmin_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmax_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmax_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmax_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmaxp_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmaxp_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcmaxp_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&smin);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Nmin);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Nmax);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&NCmin);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&NCmax);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Q_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Q_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Q_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&alpha_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&alpha_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&alpha_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&A_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&A_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&A_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CC1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CC2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CC3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CH1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CH2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_CH3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_HH1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_HH2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&BIJc_HH3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CC1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CC2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CC3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CH1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CH2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_CH3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_HH1);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_HH2);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&Beta_HH3);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rho_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rho_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rho_HH);

    // LJ parameters

    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmin_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmin_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmin_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmax_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmax_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&rcLJmax_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmin_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmin_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmin_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmax_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmax_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&bLJmax_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilon_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilon_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilon_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&sigma_CC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&sigma_CH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&sigma_HH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilonT_CCCC);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilonT_CCCH);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%lg",&epsilonT_HCCH);

    if (morseflag) {
      // lines for reading in MORSE parameters from CH.airebo_m file
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&epsilonM_CC);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&epsilonM_CH);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&epsilonM_HH);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&alphaM_CC);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&alphaM_CH);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&alphaM_HH);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&reqM_CC);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&reqM_CH);
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&reqM_HH);
    }


    // gC spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    // number-1 = # of domains for the spline

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit; i++) {
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&gCdom[i]);
    }
    fgets(s,MAXLINE,fp);
    for (i = 0; i < limit-1; i++) {
      for (j = 0; j < 6; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&gC1[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);
    for (i = 0; i < limit-1; i++) {
      for (j = 0; j < 6; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&gC2[i][j]);
      }
    }

    // gH spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit; i++) {
      fgets(s,MAXLINE,fp);
      sscanf(s,"%lg",&gHdom[i]);
    }

    fgets(s,MAXLINE,fp);

    for (i = 0; i < limit-1; i++) {
      for (j = 0; j < 6; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&gH[i][j]);
      }
    }

    // pCC spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/2; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&pCCdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) pCCdom[0][1]; i++) {
      for (j = 0; j < (int) pCCdom[1][1]; j++) {
        for (k = 0; k < 16; k++) {
          fgets(s,MAXLINE,fp);
          sscanf(s,"%lg",&pCC[i][j][k]);
        }
      }
    }

    // pCH spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/2; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&pCHdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) pCHdom[0][1]; i++) {
      for (j = 0; j < (int) pCHdom[1][1]; j++) {
        for (k = 0; k < 16; k++) {
          fgets(s,MAXLINE,fp);
          sscanf(s,"%lg",&pCH[i][j][k]);
        }
      }
    }

    // piCC cpline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/3; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&piCCdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) piCCdom[0][1]; i++) {
      for (j = 0; j < (int) piCCdom[1][1]; j++) {
        for (k = 0; k < (int) piCCdom[2][1]; k++) {
          for (l = 0; l < 64; l = l+1) {
            fgets(s,MAXLINE,fp);
            sscanf(s,"%lg",&piCC[i][j][k][l]);
          }
        }
      }
    }

    // piCH spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/3; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&piCHdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) piCHdom[0][1]; i++) {
      for (j = 0; j < (int) piCHdom[1][1]; j++) {
        for (k = 0; k < (int) piCHdom[2][1]; k++) {
          for (l = 0; l < 64; l = l+1) {
            fgets(s,MAXLINE,fp);
            sscanf(s,"%lg",&piCH[i][j][k][l]);
          }
        }
      }
    }

    // piHH spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/3; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&piHHdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) piHHdom[0][1]; i++) {
      for (j = 0; j < (int) piHHdom[1][1]; j++) {
        for (k = 0; k < (int) piHHdom[2][1]; k++) {
          for (l = 0; l < 64; l = l+1) {
            fgets(s,MAXLINE,fp);
            sscanf(s,"%lg",&piHH[i][j][k][l]);
          }
        }
      }
    }

    // Tij spline

    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);
    fgets(s,MAXLINE,fp);

    fgets(s,MAXLINE,fp);
    sscanf(s,"%d",&limit);

    for (i = 0; i < limit/2; i++) {
      for (j = 0; j < limit/3; j++) {
        fgets(s,MAXLINE,fp);
        sscanf(s,"%lg",&Tijdom[i][j]);
      }
    }
    fgets(s,MAXLINE,fp);

    for (i = 0; i < (int) Tijdom[0][1]; i++) {
      for (j = 0; j < (int) Tijdom[1][1]; j++) {
        for (k = 0; k < (int) Tijdom[2][1]; k++) {
          for (l = 0; l < 64; l = l+1) {
            fgets(s,MAXLINE,fp);
            sscanf(s,"%lg",&Tijc[i][j][k][l]);
          }
        }
      }
    }

    fclose(fp);
  }

  // store read-in values in arrays

  if (me == 0) {

    // REBO

    rcmin[0][0] = rcmin_CC;
    rcmin[0][1] = rcmin_CH;
    rcmin[1][0] = rcmin[0][1];
    rcmin[1][1] = rcmin_HH;

    rcmax[0][0] = rcmax_CC;
    rcmax[0][1] = rcmax_CH;
    rcmax[1][0] = rcmax[0][1];
    rcmax[1][1] = rcmax_HH;

    rcmaxsq[0][0] = rcmax[0][0]*rcmax[0][0];
    rcmaxsq[1][0] = rcmax[1][0]*rcmax[1][0];
    rcmaxsq[0][1] = rcmax[0][1]*rcmax[0][1];
    rcmaxsq[1][1] = rcmax[1][1]*rcmax[1][1];

    rcmaxp[0][0] = rcmaxp_CC;
    rcmaxp[0][1] = rcmaxp_CH;
    rcmaxp[1][0] = rcmaxp[0][1];
    rcmaxp[1][1] = rcmaxp_HH;

    Q[0][0] = Q_CC;
    Q[0][1] = Q_CH;
    Q[1][0] = Q[0][1];
    Q[1][1] = Q_HH;

    alpha[0][0] = alpha_CC;
    alpha[0][1] = alpha_CH;
    alpha[1][0] = alpha[0][1];
    alpha[1][1] = alpha_HH;

    A[0][0] = A_CC;
    A[0][1] = A_CH;
    A[1][0] = A[0][1];
    A[1][1] = A_HH;

    rho[0][0] = rho_CC;
    rho[0][1] = rho_CH;
    rho[1][0] = rho[0][1];
    rho[1][1] = rho_HH;

    BIJc[0][0][0] = BIJc_CC1;
    BIJc[0][0][1] = BIJc_CC2;
    BIJc[0][0][2] = BIJc_CC3;
    BIJc[0][1][0] = BIJc_CH1;
    BIJc[0][1][1] = BIJc_CH2;
    BIJc[0][1][2] = BIJc_CH3;
    BIJc[1][0][0] = BIJc_CH1;
    BIJc[1][0][1] = BIJc_CH2;
    BIJc[1][0][2] = BIJc_CH3;
    BIJc[1][1][0] = BIJc_HH1;
    BIJc[1][1][1] = BIJc_HH2;
    BIJc[1][1][2] = BIJc_HH3;

    Beta[0][0][0] = Beta_CC1;
    Beta[0][0][1] = Beta_CC2;
    Beta[0][0][2] = Beta_CC3;
    Beta[0][1][0] = Beta_CH1;
    Beta[0][1][1] = Beta_CH2;
    Beta[0][1][2] = Beta_CH3;
    Beta[1][0][0] = Beta_CH1;
    Beta[1][0][1] = Beta_CH2;
    Beta[1][0][2] = Beta_CH3;
    Beta[1][1][0] = Beta_HH1;
    Beta[1][1][1] = Beta_HH2;
    Beta[1][1][2] = Beta_HH3;

    // LJ

    rcLJmin[0][0] = rcLJmin_CC;
    rcLJmin[0][1] = rcLJmin_CH;
    rcLJmin[1][0] = rcLJmin[0][1];
    rcLJmin[1][1] = rcLJmin_HH;

    rcLJmax[0][0] = rcLJmax_CC;
    rcLJmax[0][1] = rcLJmax_CH;
    rcLJmax[1][0] = rcLJmax[0][1];
    rcLJmax[1][1] = rcLJmax_HH;

    rcLJmaxsq[0][0] = rcLJmax[0][0]*rcLJmax[0][0];
    rcLJmaxsq[1][0] = rcLJmax[1][0]*rcLJmax[1][0];
    rcLJmaxsq[0][1] = rcLJmax[0][1]*rcLJmax[0][1];
    rcLJmaxsq[1][1] = rcLJmax[1][1]*rcLJmax[1][1];

    bLJmin[0][0] = bLJmin_CC;
    bLJmin[0][1] = bLJmin_CH;
    bLJmin[1][0] = bLJmin[0][1];
    bLJmin[1][1] = bLJmin_HH;

    bLJmax[0][0] = bLJmax_CC;
    bLJmax[0][1] = bLJmax_CH;
    bLJmax[1][0] = bLJmax[0][1];
    bLJmax[1][1] = bLJmax_HH;

    epsilon[0][0] = epsilon_CC;
    epsilon[0][1] = epsilon_CH;
    epsilon[1][0] = epsilon[0][1];
    epsilon[1][1] = epsilon_HH;

    sigma[0][0] = sigma_CC;
    sigma[0][1] = sigma_CH;
    sigma[1][0] = sigma[0][1];
    sigma[1][1] = sigma_HH;

    if (morseflag) {
      // Morse parameter assignments

      epsilonM[0][0] = epsilonM_CC;
      epsilonM[0][1] = epsilonM_CH;
      epsilonM[1][0] = epsilonM[0][1];
      epsilonM[1][1] = epsilonM_HH;

      alphaM[0][0] = alphaM_CC;
      alphaM[0][1] = alphaM_CH;
      alphaM[1][0] = alphaM[0][1];
      alphaM[1][1] = alphaM_HH;

      reqM[0][0] = reqM_CC;
      reqM[0][1] = reqM_CH;
      reqM[1][0] = reqM[0][1];
      reqM[1][1] = reqM_HH;
    }

    // torsional

    thmin = -1.0;
    thmax = -0.995;
    epsilonT[0][0] = epsilonT_CCCC;
    epsilonT[0][1] = epsilonT_CCCH;
    epsilonT[1][0] = epsilonT[0][1];
    epsilonT[1][1] = epsilonT_HCCH;
  }

  // broadcast read-in and setup values

  MPI_Bcast(&thmin,1,MPI_DOUBLE,0,world);
  MPI_Bcast(&thmax,1,MPI_DOUBLE,0,world);

  MPI_Bcast(&smin,1,MPI_DOUBLE,0,world);
  MPI_Bcast(&Nmin,1,MPI_DOUBLE,0,world);
  MPI_Bcast(&Nmax,1,MPI_DOUBLE,0,world);
  MPI_Bcast(&NCmin,1,MPI_DOUBLE,0,world);
  MPI_Bcast(&NCmax,1,MPI_DOUBLE,0,world);


  MPI_Bcast(&rcmin[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcmax[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcmaxsq[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcmaxp[0][0],4,MPI_DOUBLE,0,world);

  MPI_Bcast(&Q[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&alpha[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&A[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rho[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&BIJc[0][0][0],12,MPI_DOUBLE,0,world);
  MPI_Bcast(&Beta[0][0][0],12,MPI_DOUBLE,0,world);

  MPI_Bcast(&rcLJmin[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcLJmax[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcLJmaxsq[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcLJmin[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcLJmin[0][0],4,MPI_DOUBLE,0,world);

  MPI_Bcast(&rcLJmin[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&rcLJmax[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&bLJmin[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&bLJmax[0][0],4,MPI_DOUBLE,0,world);

  MPI_Bcast(&epsilon[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&sigma[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&epsilonT[0][0],4,MPI_DOUBLE,0,world);

  if (morseflag) {
    // Morse parameter broadcast
    MPI_Bcast(&epsilonM[0][0],4,MPI_DOUBLE,0,world);
    MPI_Bcast(&alphaM[0][0],4,MPI_DOUBLE,0,world);
    MPI_Bcast(&reqM[0][0],4,MPI_DOUBLE,0,world);
  }

  MPI_Bcast(&gCdom[0],5,MPI_DOUBLE,0,world);
  MPI_Bcast(&gC1[0][0],24,MPI_DOUBLE,0,world);
  MPI_Bcast(&gC2[0][0],24,MPI_DOUBLE,0,world);
  MPI_Bcast(&gHdom[0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&gH[0][0],18,MPI_DOUBLE,0,world);

  MPI_Bcast(&pCCdom[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&pCHdom[0][0],4,MPI_DOUBLE,0,world);
  MPI_Bcast(&pCC[0][0][0],256,MPI_DOUBLE,0,world);
  MPI_Bcast(&pCH[0][0][0],256,MPI_DOUBLE,0,world);

  MPI_Bcast(&piCCdom[0][0],6,MPI_DOUBLE,0,world);
  MPI_Bcast(&piCHdom[0][0],6,MPI_DOUBLE,0,world);
  MPI_Bcast(&piHHdom[0][0],6,MPI_DOUBLE,0,world);
  MPI_Bcast(&piCC[0][0][0][0],9216,MPI_DOUBLE,0,world);
  MPI_Bcast(&piCH[0][0][0][0],9216,MPI_DOUBLE,0,world);
  MPI_Bcast(&piHH[0][0][0][0],9216,MPI_DOUBLE,0,world);

  MPI_Bcast(&Tijdom[0][0],6,MPI_DOUBLE,0,world);
  MPI_Bcast(&Tijc[0][0][0][0],9216,MPI_DOUBLE,0,world);
}

// ----------------------------------------------------------------------
// generic Spline functions
// ----------------------------------------------------------------------

/* ----------------------------------------------------------------------
   fifth order spline evaluation
------------------------------------------------------------------------- */

double PairAIREBO::Sp5th(double x, double coeffs[6], double *df)
{
  double f, d;
  const double x2 = x*x;
  const double x3 = x2*x;

  f  = coeffs[0];
  f += coeffs[1]*x;
  d  = coeffs[1];
  f += coeffs[2]*x2;
  d += 2.0*coeffs[2]*x;
  f += coeffs[3]*x3;
  d += 3.0*coeffs[3]*x2;
  f += coeffs[4]*x2*x2;
  d += 4.0*coeffs[4]*x3;
  f += coeffs[5]*x2*x3;
  d += 5.0*coeffs[5]*x2*x2;

  *df = d;
  return f;
}

/* ----------------------------------------------------------------------
   bicubic spline evaluation
------------------------------------------------------------------------- */

double PairAIREBO::Spbicubic(double x, double y,
                             double coeffs[16], double df[2])
{
  double f,xn,yn,xn1,yn1,c;
  int i,j;

  f = 0.0;
  df[0] = 0.0;
  df[1] = 0.0;

  xn = 1.0;
  for (i = 0; i < 4; i++) {
    yn = 1.0;
    for (j = 0; j < 4; j++) {
      c = coeffs[i*4+j];

      f += c*xn*yn;
      if (i > 0) df[0] += c * ((double) i) * xn1 * yn;
      if (j > 0) df[1] += c * ((double) j) * xn * yn1;

      yn1 = yn;
      yn *= y;
    }
    xn1 = xn;
    xn *= x;
  }

  return f;
}

/* ----------------------------------------------------------------------
   tricubic spline evaluation
------------------------------------------------------------------------- */

double PairAIREBO::Sptricubic(double x, double y, double z,
                              double coeffs[64], double df[3])
{
  double f,ir,jr,kr,xn,yn,zn,xn1,yn1,zn1,c;
  int i,j,k;

  f = 0.0;
  df[0] = 0.0;
  df[1] = 0.0;
  df[2] = 0.0;

  xn = 1.0;
  for (i = 0; i < 4; i++) {
    ir = (double) i;
    yn = 1.0;
    for (j = 0; j < 4; j++) {
      jr = (double) j;
      zn = 1.0;
      for (k = 0; k < 4; k++) {
        kr = (double) k;
        c = coeffs[16*i+4*j+k];
        f += c*xn*yn*zn;
        if (i > 0) df[0] += c * ir * xn1 * yn * zn;
        if (j > 0) df[1] += c * jr * xn * yn1 * zn;
        if (k > 0) df[2] += c * kr * xn * yn * zn1;
        zn1 = zn;
        zn *= z;
      }
      yn1 = yn;
      yn *= y;
    }
    xn1 = xn;
    xn *= x;
  }

  return f;
}

/* ----------------------------------------------------------------------
   spline coefficient matrix python script
-------------------------------------------------------------------------

import numpy as np
import numpy.linalg as lin

# Generate all the derivatives that are spline conditions
# Ordered such that df / dx_i / d_xj i < j.
# Gives the derivatives at which the spline's values are prescribed.
def generate_derivs(n):
  def generate_derivs_order(n, m):
    if m == 0:
      return [tuple()]
    if m == 1:
      return [tuple([i]) for i in range(n)]
    rec = generate_derivs_order(n, m - 1)
    return [tuple([i]+list(j)) for i in range(n) for j in rec if j[0] > i]
  ret = []
  m = 0
  while m <= n:
    ret += generate_derivs_order(n, m)
    m += 1
  return ret

# Generate all the points in an n-dimensional unit cube.
# Gives the points at which the spline's values are prescribed.
def generate_points(n):
  if n == 1:
    return [(0,), (1,)]
  rec = generate_points(n - 1)
  return [tuple([j]+list(i)) for j in range(2) for i in rec]

# Generate all the coefficients in the order later expected.
def generate_coeffs(n):
  if n == 1:
    return [tuple([i]) for i in range(4)] # cubic
  rec = generate_coeffs(n-1)
  return [tuple([i]+list(j)) for i in range(4) for j in rec]

# Evaluate the `deriv`'s derivative at `point` symbolically
# with respect to the coefficients `coeffs`.
def eval_at(n, coeffs, deriv, point):
  def eval_single(order, value, the_deriv):
    if the_deriv:
      if order == 0:
        return 0
      if order == 1:
        return 1
      return order * value
    else:
      if order == 0:
        return 1
      else:
        return value
  result = {}
  for c in coeffs:
    result[c] = 1
    for i in range(n):
      result[c] *= eval_single(c[i], point[i], i in deriv)
  return result

# Build the matrix transforming prescribed values to coefficients.
def get_matrix(n):
  coeffs = generate_coeffs(n)
  points = generate_points(n)
  derivs = generate_derivs(n)
  assert(len(coeffs) == len(points)*len(derivs))
  i = 0
  A = np.zeros((len(coeffs), len(points)*len(derivs)))
  for d in derivs:
    for p in points:
      coeff = eval_at(n, coeffs, d, p)
      for j, c in enumerate(coeffs):
        A[i, j] = coeff[c]
      i += 1
  return lin.inv(A)

# Output the first k values with padding n from A.
def output_matrix(n, k, A):
  print('\n'.join([''.join([("%{}d,".format(n+1)) % i for i in j[:k]]) for j in A]))

*/

/* ----------------------------------------------------------------------
   tricubic spline coefficient calculation
------------------------------------------------------------------------- */

void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
                                         char dir) {
  int rowOuterL = 16, rowInnerL = 1, colL = 4;
  if (dir == 'R') {
    rowOuterL = 4;
    colL = 16;
  } else if (dir == 'M') {
    colL = 4;
  } else if (dir == 'L') {
    rowInnerL = 4;
    colL = 1;
  }
  double binomial[5] = {1, 1, 2, 6};
  for (int rowOuter = 0; rowOuter < 4; rowOuter++) {
    for (int rowInner = 0; rowInner < 4; rowInner++) {
      for (int col = 0; col < 4; col++) {
        double acc = 0;
        for (int k = col; k < 4; k++) {
          acc += dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * k]
               * pow(wid, -k) * pow(-lo, k - col) * binomial[k] / binomial[col]
               / binomial[k - col];
        }
        dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * col] = acc;
      }
    }
  }
}

void PairAIREBO::Sptricubic_patch_coeffs(
    double xmin, double xmax, double ymin, double ymax, double zmin, double zmax,
    double * y, double * y1, double * y2, double * y3, double * dl
) {
  const double C_inv[64][32] = {
    // output_matrix(2, 8*4, get_matrix(3))
      1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,
     -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -2, -1,  0,  0,  0,  0,  0,  0,
      2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  1,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
     -3,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -2,  0, -1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  3,  0,  0,  0,  0,  0,
      9, -9, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  6, -6,  3, -3,  0,  0,  0,  0,  6,  3, -6, -3,  0,  0,  0,  0,
     -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -4,  4, -2,  2,  0,  0,  0,  0, -3, -3,  3,  3,  0,  0,  0,  0,
      2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2,  0, -2,  0,  0,  0,  0,  0,
     -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  3, -3,  3,  0,  0,  0,  0, -4, -2,  4,  2,  0,  0,  0,  0,
      4, -4, -4,  4,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  2, -2,  0,  0,  0,  0,  2,  2, -2, -2,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0, -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  9, -9, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  4, -4, -4,  4,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
     -3,  0,  0,  0,  3,  0,  0,  0, -2,  0,  0,  0, -1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  0,  0,  3,  0,  0,  0,
      9, -9,  0,  0, -9,  9,  0,  0,  6, -6,  0,  0,  3, -3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  6,  3,  0,  0, -6, -3,  0,  0,
     -6,  6,  0,  0,  6, -6,  0,  0, -4,  4,  0,  0, -2,  2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3, -3,  0,  0,  3,  3,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -3,  0,  0,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  9, -9,  0,  0, -9,  9,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  0,  0,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      9,  0, -9,  0, -9,  0,  9,  0,  6,  0, -6,  0,  3,  0, -3,  0,  6,  0,  3,  0, -6,  0, -3,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  9,  0, -9,  0, -9,  0,  9,  0,
    -27, 27, 27,-27, 27,-27,-27, 27,-18, 18, 18,-18, -9,  9,  9, -9,-18, 18, -9,  9, 18,-18,  9, -9,-18, -9, 18,  9, 18,  9,-18, -9,
     18,-18,-18, 18,-18, 18, 18,-18, 12,-12,-12, 12,  6, -6, -6,  6, 12,-12,  6, -6,-12, 12, -6,  6,  9,  9, -9, -9, -9, -9,  9,  9,
     -6,  0,  6,  0,  6,  0, -6,  0, -4,  0,  4,  0, -2,  0,  2,  0, -3,  0, -3,  0,  3,  0,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  0,  6,  0,  6,  0, -6,  0,
     18,-18,-18, 18,-18, 18, 18,-18, 12,-12,-12, 12,  6, -6, -6,  6,  9, -9,  9, -9, -9,  9, -9,  9, 12,  6,-12, -6,-12, -6, 12,  6,
    -12, 12, 12,-12, 12,-12,-12, 12, -8,  8,  8, -8, -4,  4,  4, -4, -6,  6, -6,  6,  6, -6,  6, -6, -6, -6,  6,  6,  6,  6, -6, -6,
      2,  0,  0,  0, -2,  0,  0,  0,  1,  0,  0,  0,  1,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2,  0,  0,  0, -2,  0,  0,  0,
     -6,  6,  0,  0,  6, -6,  0,  0, -3,  3,  0,  0, -3,  3,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -4, -2,  0,  0,  4,  2,  0,  0,
      4, -4,  0,  0, -4,  4,  0,  0,  2, -2,  0,  0,  2, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2,  2,  0,  0, -2, -2,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  2,  0,  0,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  6,  0,  0,  6, -6,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  4, -4,  0,  0, -4,  4,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,
     -6,  0,  6,  0,  6,  0, -6,  0, -3,  0,  3,  0, -3,  0,  3,  0, -4,  0, -2,  0,  4,  0,  2,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0, -6,  0,  6,  0,  6,  0, -6,  0,
     18,-18,-18, 18,-18, 18, 18,-18,  9, -9, -9,  9,  9, -9, -9,  9, 12,-12,  6, -6,-12, 12, -6,  6, 12,  6,-12, -6,-12, -6, 12,  6,
    -12, 12, 12,-12, 12,-12,-12, 12, -6,  6,  6, -6, -6,  6,  6, -6, -8,  8, -4,  4,  8, -8,  4, -4, -6, -6,  6,  6,  6,  6, -6, -6,
      4,  0, -4,  0, -4,  0,  4,  0,  2,  0, -2,  0,  2,  0, -2,  0,  2,  0,  2,  0, -2,  0, -2,  0,  0,  0,  0,  0,  0,  0,  0,  0,
      0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  0,  4,  0, -4,  0, -4,  0,  4,  0,
    -12, 12, 12,-12, 12,-12,-12, 12, -6,  6,  6, -6, -6,  6,  6, -6, -6,  6, -6,  6,  6, -6,  6, -6, -8, -4,  8,  4,  8,  4, -8, -4,
      8, -8, -8,  8, -8,  8,  8, -8,  4, -4, -4,  4,  4, -4, -4,  4,  4, -4,  4, -4, -4,  4, -4,  4,  4,  4, -4, -4, -4, -4,  4,  4,
  };
  double dx = xmax - xmin;
  double dy = ymax - ymin;
  double dz = zmax - zmin;
  double x[32];
  for (int i = 0; i < 8; i++) {
    x[i+0*8] = y[i];
    x[i+1*8] = y1[i] * dx;
    x[i+2*8] = y2[i] * dy;
    x[i+3*8] = y3[i] * dz;
  }
  for (int i = 0; i < 64; i++) {
    dl[i] = 0;
    for (int k = 0; k < 32; k++) {
      dl[i] += x[k] * C_inv[i][k];
    }
  }
  Sptricubic_patch_adjust(dl, dx, xmin, 'R');
  Sptricubic_patch_adjust(dl, dy, ymin, 'M');
  Sptricubic_patch_adjust(dl, dz, zmin, 'L');
}

/* ----------------------------------------------------------------------
   bicubic spline coefficient calculation
------------------------------------------------------------------------- */

void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
                                        char dir) {
  int rowL = dir == 'R' ? 1 : 4;
  int colL = dir == 'L' ? 1 : 4;
  double binomial[5] = {1, 1, 2, 6};
  for (int row = 0; row < 4; row++) {
    for (int col = 0; col < 4; col++) {
      double acc = 0;
      for (int k = col; k < 4; k++) {
        acc += dl[rowL * row + colL * k] * pow(wid, -k) * pow(-lo, k - col)
             * binomial[k] / binomial[col] / binomial[k - col];
      }
      dl[rowL * row + colL * col] = acc;
    }
  }
}

void PairAIREBO::Spbicubic_patch_coeffs(
    double xmin, double xmax, double ymin, double ymax, double * y,
    double * y1, double * y2, double * dl
) {
  const double C_inv[16][12] = {
     // output_matrix(1, 4*3, get_matrix(2))
      1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
      0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0,
     -3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0,
      2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0,
      0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0,
      0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
      0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0,
      0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0,
     -3, 0, 3, 0,-2, 0,-1, 0, 0, 0, 0, 0,
      0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0,
      9,-9,-9, 9, 6,-6, 3,-3, 6, 3,-6,-3,
     -6, 6, 6,-6,-4, 4,-2, 2,-3,-3, 3, 3,
      2, 0,-2, 0, 1, 0, 1, 0, 0, 0, 0, 0,
      0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0,
     -6, 6, 6,-6,-3, 3,-3, 3,-4,-2, 4, 2,
      4,-4,-4, 4, 2,-2, 2,-2, 2, 2,-2,-2,
  };
  double dx = xmax - xmin;
  double dy = ymax - ymin;
  double x[12];
  for (int i = 0; i < 4; i++) {
    x[i+0*4] = y[i];
    x[i+1*4] = y1[i] * dx;
    x[i+2*4] = y2[i] * dy;
  }
  for (int i = 0; i < 16; i++) {
    dl[i] = 0;
    for (int k = 0; k < 12; k++) {
      dl[i] += x[k] * C_inv[i][k];
    }
  }
  Spbicubic_patch_adjust(dl, dx, xmin, 'R');
  Spbicubic_patch_adjust(dl, dy, ymin, 'L');
}

/* ----------------------------------------------------------------------
   initialize spline knot values
------------------------------------------------------------------------- */

void PairAIREBO::spline_init()
{
  int i,j,k;

  for (i = 0; i < 5; i++) {
    for (j = 0; j < 5; j++) {
      PCCf[i][j] = 0.0;
      PCCdfdx[i][j] = 0.0;
      PCCdfdy[i][j] = 0.0;
      PCHf[i][j] = 0.0;
      PCHdfdx[i][j] = 0.0;
      PCHdfdy[i][j] = 0.0;
    }
  }

  PCCf[0][2] = -0.00050;
  PCCf[0][3] = 0.0161253646;
  PCCf[1][1] = -0.010960;
  PCCf[1][2] = 0.00632624824;

  // this one parameter for C-C interactions is different in REBO vs AIREBO
  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)

  PCCf[2][0] = PCCf_2_0;

  PCCf[2][1] = 0.00317953083;

  PCHf[0][1] = 0.209336733;
  PCHf[0][2] = -0.0644496154;
  PCHf[0][3] = -0.303927546;
  PCHf[1][0] = 0.010;
  PCHf[1][1] = -0.125123401;
  PCHf[1][2] = -0.298905246;
  PCHf[2][0] = -0.122042146;
  PCHf[2][1] = -0.300529172;
  PCHf[3][0] = -0.307584705;

  for (int nH = 0; nH < 4; nH++) {
    for (int nC = 0; nC < 4; nC++) {
      double y[4] = {0}, y1[4] = {0}, y2[4] = {0};
      y[0] = PCCf[nC][nH];
      y[1] = PCCf[nC][nH+1];
      y[2] = PCCf[nC+1][nH];
      y[3] = PCCf[nC+1][nH+1];
      Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]);
      y[0] = PCHf[nC][nH];
      y[1] = PCHf[nC][nH+1];
      y[2] = PCHf[nC+1][nH];
      y[3] = PCHf[nC+1][nH+1];
      Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]);
    }
  }

  for (i = 0; i < 5; i++) {
    for (j = 0; j < 5; j++) {
      for (k = 0; k < 10; k++) {
        piCCf[i][j][k] = 0.0;
        piCCdfdx[i][j][k] = 0.0;
        piCCdfdy[i][j][k] = 0.0;
        piCCdfdz[i][j][k] = 0.0;
        piCHf[i][j][k] = 0.0;
        piCHdfdx[i][j][k] = 0.0;
        piCHdfdy[i][j][k] = 0.0;
        piCHdfdz[i][j][k] = 0.0;
        piHHf[i][j][k] = 0.0;
        piHHdfdx[i][j][k] = 0.0;
        piHHdfdy[i][j][k] = 0.0;
        piHHdfdz[i][j][k] = 0.0;
        Tf[i][j][k] = 0.0;
        Tdfdx[i][j][k] = 0.0;
        Tdfdy[i][j][k] = 0.0;
        Tdfdz[i][j][k] = 0.0;
      }
    }
  }

  for (i = 3; i < 10; i++) piCCf[0][0][i] = 0.0049586079;
  piCCf[1][0][1] = 0.021693495;
  piCCf[0][1][1] = 0.021693495;
  for (i = 2; i < 10; i++) piCCf[1][0][i] = 0.0049586079;
  for (i = 2; i < 10; i++) piCCf[0][1][i] = 0.0049586079;
  piCCf[1][1][1] = 0.05250;
  piCCf[1][1][2] = -0.002088750;
  for (i = 3; i < 10; i++) piCCf[1][1][i] = -0.00804280;
  piCCf[2][0][1] = 0.024698831850;
  piCCf[0][2][1] = 0.024698831850;
  piCCf[2][0][2] = -0.00597133450;
  piCCf[0][2][2] = -0.00597133450;
  for (i = 3; i < 10; i++) piCCf[2][0][i] = 0.0049586079;
  for (i = 3; i < 10; i++) piCCf[0][2][i] = 0.0049586079;
  piCCf[2][1][1] = 0.00482478490;
  piCCf[1][2][1] = 0.00482478490;
  piCCf[2][1][2] = 0.0150;
  piCCf[1][2][2] = 0.0150;
  piCCf[2][1][3] = -0.010;
  piCCf[1][2][3] = -0.010;
  piCCf[2][1][4] = -0.01168893870;
  piCCf[1][2][4] = -0.01168893870;
  piCCf[2][1][5] = -0.013377877400;
  piCCf[1][2][5] = -0.013377877400;
  piCCf[2][1][6] = -0.015066816000;
  piCCf[1][2][6] = -0.015066816000;
  for (i = 7; i < 10; i++) piCCf[2][1][i] = -0.015066816000;
  for (i = 7; i < 10; i++) piCCf[1][2][i] = -0.015066816000;
  piCCf[2][2][1] = 0.0472247850;
  piCCf[2][2][2] = 0.0110;
  piCCf[2][2][3] = 0.0198529350;
  piCCf[2][2][4] = 0.01654411250;
  piCCf[2][2][5] = 0.013235290;
  piCCf[2][2][6] = 0.00992646749999 ;
  piCCf[2][2][7] = 0.006617644999;
  piCCf[2][2][8] = 0.00330882250;
  piCCf[3][0][1] = -0.05989946750;
  piCCf[0][3][1] = -0.05989946750;
  piCCf[3][0][2] = -0.05989946750;
  piCCf[0][3][2] = -0.05989946750;
  for (i = 3; i < 10; i++) piCCf[3][0][i] = 0.0049586079;
  for (i = 3; i < 10; i++) piCCf[0][3][i] = 0.0049586079;
  piCCf[3][1][2] = -0.0624183760;
  piCCf[1][3][2] = -0.0624183760;
  for (i = 3; i < 10; i++) piCCf[3][1][i] = -0.0624183760;
  for (i = 3; i < 10; i++) piCCf[1][3][i] = -0.0624183760;
  piCCf[3][2][1] = -0.02235469150;
  piCCf[2][3][1] = -0.02235469150;
  for (i = 2; i < 10; i++) piCCf[3][2][i] = -0.02235469150;
  for (i = 2; i < 10; i++) piCCf[2][3][i] = -0.02235469150;

  piCCdfdx[2][1][1] = -0.026250;
  piCCdfdx[2][1][5] = -0.0271880;
  piCCdfdx[2][1][6] = -0.0271880;
  for (i = 7; i < 10; i++) piCCdfdx[2][1][i] = -0.0271880;
  piCCdfdx[1][3][2] = 0.0187723882;
  for (i = 2; i < 10; i++) piCCdfdx[2][3][i] = 0.031209;

  piCCdfdy[1][2][1] = -0.026250;
  piCCdfdy[1][2][5] = -0.0271880;
  piCCdfdy[1][2][6] = -0.0271880;
  for (i = 7; i < 10; i++) piCCdfdy[1][2][i] = -0.0271880;
  piCCdfdy[3][1][2] = 0.0187723882;
  for (i = 2; i < 10; i++) piCCdfdy[3][2][i] = 0.031209;

  piCCdfdz[1][1][2] = -0.0302715;
  piCCdfdz[2][1][4] = -0.0100220;
  piCCdfdz[1][2][4] = -0.0100220;
  piCCdfdz[2][1][5] = -0.0100220;
  piCCdfdz[1][2][5] = -0.0100220;
  for (i = 4; i < 9; i++) piCCdfdz[2][2][i] = -0.0033090;

  //  make top end of piCC flat instead of zero
  i = 4;
  for (j = 0; j < 4; j++){
      for (k = 1; k < 11; k++){
          piCCf[i][j][k] = piCCf[i-1][j][k];
      }
  }
  for (i = 0; i < 4; i++){ // also enforces some symmetry
      for (j = i+1; j < 5; j++){
          for (k = 1; k < 11; k++){
              piCCf[i][j][k] = piCCf[j][i][k];
          }
      }
  }
  for (k = 1; k < 11; k++) piCCf[4][4][k] = piCCf[3][4][k];
  k = 10;
  for (i = 0; i < 5; i++){
      for (j = 0; j < 5; j++){
      piCCf[i][j][k] = piCCf[i][j][k-1];
      }
  }

  piCHf[1][1][1] = -0.050;
  piCHf[1][1][2] = -0.050;
  piCHf[1][1][3] = -0.30;
  for (i = 4; i < 10; i++) piCHf[1][1][i] = -0.050;
  for (i = 5; i < 10; i++) piCHf[2][0][i] = -0.004523893758064;
  for (i = 5; i < 10; i++) piCHf[0][2][i] = -0.004523893758064;
  piCHf[2][1][2] = -0.250;
  piCHf[1][2][2] = -0.250;
  piCHf[2][1][3] = -0.250;
  piCHf[1][2][3] = -0.250;
  piCHf[3][1][1] = -0.10;
  piCHf[1][3][1] = -0.10;
  piCHf[3][1][2] = -0.125;
  piCHf[1][3][2] = -0.125;
  piCHf[3][1][3] = -0.125;
  piCHf[1][3][3] = -0.125;
  for (i = 4; i < 10; i++) piCHf[3][1][i] = -0.10;
  for (i = 4; i < 10; i++) piCHf[1][3][i] = -0.10;

  // make top end of piCH flat instead of zero
 // also enforces some symmetry

  i = 4;
  for (j = 0; j < 4; j++){
      for (k = 1; k < 11; k++){
          piCHf[i][j][k] = piCHf[i-1][j][k];
      }
  }
  for (i = 0; i < 4; i++){
      for (j = i+1; j < 5; j++){
          for (k = 1; k < 11; k++){
              piCHf[i][j][k] = piCHf[j][i][k];
          }
      }
  }
  for (k = 1; k < 11; k++) piCHf[4][4][k] = piCHf[3][4][k];
  k = 10;
  for (i = 0; i < 5; i++){
      for (j = 0; j < 5; j++){
      piCHf[i][j][k] = piCHf[i][j][k-1];
      }
  }

  piHHf[1][1][1] = 0.124915958;

  Tf[2][2][1] = -0.035140;
  for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;

  for (int nH = 0; nH < 4; nH++) {
    for (int nC = 0; nC < 4; nC++) {
      // Note: Spline knot values exist up to "10", but are never used because
      // they are clamped down to 9.
      for (int nConj = 0; nConj < 9; nConj++) {
        double y[8] = {0}, y1[8] = {0}, y2[8] = {0}, y3[8] = {0};
        #define FILL_KNOTS_TRI(dest, src)      \
          dest[0] = src[nC+0][nH+0][nConj+0];  \
          dest[1] = src[nC+0][nH+0][nConj+1];  \
          dest[2] = src[nC+0][nH+1][nConj+0];  \
          dest[3] = src[nC+0][nH+1][nConj+1];  \
          dest[4] = src[nC+1][nH+0][nConj+0];  \
          dest[5] = src[nC+1][nH+0][nConj+1];  \
          dest[6] = src[nC+1][nH+1][nConj+0];  \
          dest[7] = src[nC+1][nH+1][nConj+1];
        FILL_KNOTS_TRI(y, piCCf)
        FILL_KNOTS_TRI(y1, piCCdfdx)
        FILL_KNOTS_TRI(y2, piCCdfdy)
        FILL_KNOTS_TRI(y3, piCCdfdz)
        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCC[nC][nH][nConj][0]);
        FILL_KNOTS_TRI(y, piCHf)
        FILL_KNOTS_TRI(y1, piCHdfdx)
        FILL_KNOTS_TRI(y2, piCHdfdy)
        FILL_KNOTS_TRI(y3, piCHdfdz)
        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCH[nC][nH][nConj][0]);
        FILL_KNOTS_TRI(y, piHHf)
        FILL_KNOTS_TRI(y1, piHHdfdx)
        FILL_KNOTS_TRI(y2, piHHdfdy)
        FILL_KNOTS_TRI(y3, piHHdfdz)
        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piHH[nC][nH][nConj][0]);
        FILL_KNOTS_TRI(y, Tf)
        FILL_KNOTS_TRI(y1, Tdfdx)
        FILL_KNOTS_TRI(y2, Tdfdy)
        FILL_KNOTS_TRI(y3, Tdfdz)
        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &Tijc[nC][nH][nConj][0]);
        #undef FILL_KNOTS_TRI
      }
    }
  }
}

/* ----------------------------------------------------------------------
   memory usage of local atom-based arrays
------------------------------------------------------------------------- */

double PairAIREBO::memory_usage()
{
  double bytes = 0.0;
  bytes += maxlocal * sizeof(int);
  bytes += maxlocal * sizeof(int *);

  for (int i = 0; i < comm->nthreads; i++)
    bytes += ipage[i].size();

  bytes += 2*maxlocal * sizeof(double);
  return bytes;
}