/// **************************************************************************
//                             tersoff_zbl_extra.h
//                             -------------------
//                              Trung Dac Nguyen
//
//  Device code for Tersoff math routines
//
// __________________________________________________________________________
//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
//    begin                :
//    email                : ndactrung@gmail.com
// ***************************************************************************/*

#ifndef LAL_TERSOFF_ZBL_EXTRA_H
#define LAL_TERSOFF_ZBL_EXTRA_H

#if defined(NV_KERNEL) || defined(USE_HIP)
#include "lal_aux_fun1.h"
#else
#endif

#define MY_PI (numtyp)3.14159265358979323846
#define MY_PI2 (numtyp)1.57079632679489661923
#define MY_PI4 (numtyp)0.78539816339744830962

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

ucl_inline numtyp vec3_dot(const numtyp x[3], const numtyp y[3])
{
  return (x[0]*y[0] + x[1]*y[1] + x[2]*y[2]);
}

ucl_inline void vec3_add(const numtyp x[3], const numtyp y[3], numtyp z[3])
{
  z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
}

ucl_inline void vec3_scale(const numtyp k, const numtyp x[3], numtyp y[3])
{
  // return y = k * x
  y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
}

ucl_inline void vec3_scaleadd(const numtyp k, const numtyp x[3],
                              const numtyp y[3], numtyp z[3])
{
  // return z = k * x + y
  z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
}

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

ucl_inline numtyp ters_gijk(const numtyp costheta,
                            const numtyp param_c,
                            const numtyp param_d,
                            const numtyp param_h,
                            const numtyp param_gamma)
{
  const numtyp ters_c = param_c * param_c;
  const numtyp ters_d = param_d * param_d;
  const numtyp hcth = param_h - costheta;
  return param_gamma*((numtyp)1.0 + ters_c*ucl_recip(ters_d) -
         ters_c *ucl_recip(ters_d + hcth*hcth));
}

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

ucl_inline numtyp ters_gijk_d(const numtyp costheta,
                              const numtyp param_c,
                              const numtyp param_d,
                              const numtyp param_h,
                              const numtyp param_gamma)
{
  const numtyp ters_c = param_c * param_c;
  const numtyp ters_d = param_d * param_d;
  const numtyp hcth = param_h - costheta;
  const numtyp numerator = (numtyp)-2.0 * ters_c * hcth;
  const numtyp denominator = ucl_recip(ters_d + hcth*hcth);
  return param_gamma*numerator*denominator*denominator;
}

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

ucl_inline void costheta_d(const numtyp rij_hat[3],
                           const numtyp rij,
                           const numtyp rik_hat[3],
                           const numtyp rik,
                           numtyp dri[3],
                           numtyp drj[3],
                           numtyp drk[3])
{
  numtyp tmp3[3];
  // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
  const numtyp cos_theta = vec3_dot(rij_hat,rik_hat);

  vec3_scaleadd(-cos_theta,rij_hat,rik_hat,tmp3);
  vec3_scale(ucl_recip(rij),tmp3,drj);
  vec3_scaleadd(-cos_theta,rik_hat,rij_hat,tmp3);
  vec3_scale(ucl_recip(rik),tmp3,drk);
  vec3_add(drj,drk,tmp3);
  vec3_scale((numtyp)-1.0,tmp3,dri);
}

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

ucl_inline numtyp ters_fc(const numtyp r,
                          const numtyp param_bigr,
                          const numtyp param_bigd)
{
  if (r < param_bigr-param_bigd) return (numtyp)1.0;
  if (r > param_bigr+param_bigd) return (numtyp)0.0;
  return (numtyp)0.5*((numtyp)1.0 - sin(MY_PI2*(r - param_bigr)/param_bigd));
}

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

ucl_inline numtyp ters_fc_d(const numtyp r,
                            const numtyp param_bigr,
                            const numtyp param_bigd)
{
  if (r < param_bigr-param_bigd) return (numtyp)0.0;
  if (r > param_bigr+param_bigd) return (numtyp)0.0;
  return -(MY_PI4/param_bigd) * cos(MY_PI2*(r - param_bigr)/param_bigd);
}

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

ucl_inline numtyp F_fermi(const numtyp r, const numtyp param_ZBLcut,
                          const numtyp param_ZBLexpscale)
{
  return ucl_recip((numtyp)1.0+ucl_exp(-param_ZBLexpscale*(r-param_ZBLcut)));
}

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

ucl_inline numtyp F_fermi_d(const numtyp r, const numtyp param_ZBLcut,
                            const numtyp param_ZBLexpscale)
{
  numtyp a = ucl_exp(-param_ZBLexpscale*(r-param_ZBLcut));
  numtyp b = (numtyp)1.0 + a;
  return param_ZBLexpscale*a*ucl_recip(b*b);
}

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

ucl_inline numtyp ters_fa(const numtyp r,
                          const numtyp param_bigb,
                          const numtyp param_bigr,
                          const numtyp param_bigd,
                          const numtyp param_lam2,
                          const numtyp param_ZBLcut,
                          const numtyp param_ZBLexpscale)
{
  if (r > param_bigr + param_bigd) return (numtyp)0.0;
  return -param_bigb * ucl_exp(-param_lam2 * r) *
    ters_fc(r,param_bigr,param_bigd)*F_fermi(r,param_ZBLcut,param_ZBLexpscale);
}

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

ucl_inline numtyp ters_fa_d(const numtyp r,
                            const numtyp param_bigb,
                            const numtyp param_bigr,
                            const numtyp param_bigd,
                            const numtyp param_lam2,
                            const numtyp param_ZBLcut,
                            const numtyp param_ZBLexpscale)
{
  if (r > param_bigr + param_bigd) return (numtyp)0.0;
  numtyp f = F_fermi(r,param_ZBLcut,param_ZBLexpscale);
  return param_bigb * ucl_exp(-param_lam2 * r) *
    (param_lam2 * ters_fc(r,param_bigr,param_bigd) * f -
    ters_fc_d(r,param_bigr,param_bigd) * f -
    ters_fc(r,param_bigr,param_bigd) * F_fermi_d(r,param_ZBLcut,param_ZBLexpscale));
}

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

ucl_inline numtyp ters_bij(const numtyp zeta,
                           const numtyp param_beta,
                           const numtyp param_powern,
                           const numtyp param_c1,
                           const numtyp param_c2,
                           const numtyp param_c3,
                           const numtyp param_c4)
{
  numtyp tmp = param_beta * zeta;
  if (tmp > param_c1) return ucl_rsqrt(tmp);
  if (tmp > param_c2)
    return ((numtyp)1.0 - ucl_pow(tmp,-param_powern) /
      ((numtyp)2.0*param_powern))*ucl_rsqrt(tmp);
  if (tmp < param_c4) return (numtyp)1.0;
  if (tmp < param_c3)
    return (numtyp)1.0 - ucl_pow(tmp,param_powern)/((numtyp)2.0*param_powern);
  return ucl_pow((numtyp)1.0 + ucl_pow(tmp,param_powern),
    (numtyp)-1.0/((numtyp)2.0*param_powern));
}

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

ucl_inline numtyp ters_bij_d(const numtyp zeta,
                             const numtyp param_beta,
                             const numtyp param_powern,
                             const numtyp param_c1,
                             const numtyp param_c2,
                             const numtyp param_c3,
                             const numtyp param_c4)
{
  numtyp tmp = param_beta * zeta;
  if (tmp > param_c1)
    return param_beta * (numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5);
  if (tmp > param_c2)
    return param_beta * ((numtyp)-0.5*ucl_pow(tmp,(numtyp)-1.5) *
    // error in negligible 2nd term fixed 9/30/2015
                // (1.0 - 0.5*(1.0 +  1.0/(2.0*param->powern)) *
      ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 /((numtyp)2.0 * param_powern)) *
       ucl_pow(tmp,-param_powern)));
  if (tmp < param_c4) return (numtyp)0.0;
  if (tmp < param_c3)
    return (numtyp)-0.5*param_beta * ucl_pow(tmp,param_powern-(numtyp)1.0);

  numtyp tmp_n = ucl_pow(tmp,param_powern);
  return (numtyp)-0.5 * ucl_pow((numtyp)1.0+tmp_n, (numtyp) -
    (numtyp)1.0-((numtyp)1.0 / ((numtyp)2.0 * param_powern)))*tmp_n / zeta;
}

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

ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                const numtyp rij_hat[3],
                                const numtyp rij,
                                const numtyp rik_hat[3],
                                const numtyp rik,
                                const numtyp param_bigr,
                                const numtyp param_bigd,
                                const numtyp param_powermint,
                                const numtyp param_lam3,
                                const numtyp param_c,
                                const numtyp param_d,
                                const numtyp param_h,
                                const numtyp param_gamma,
                                numtyp dri[3],
                                numtyp drj[3],
                                numtyp drk[3])
{
  numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];

  fc = ters_fc(rik,param_bigr,param_bigd);
  dfc = ters_fc_d(rik,param_bigr,param_bigd);

  numtyp t = param_lam3*(rij-rik);
  if ((int)param_powermint == 3) tmp = t*t*t;
  else tmp = t;

  if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
  else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
  else ex_delr = ucl_exp(tmp);

  if ((int)param_powermint == 3)
    ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
  else ex_delr_d = param_lam3 * ex_delr;

  cos_theta = vec3_dot(rij_hat,rik_hat);
  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);

  // compute the derivative wrt Ri
  // dri = -dfc*gijk*ex_delr*rik_hat;
  // dri += fc*gijk_d*ex_delr*dcosdri;
  // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);

  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
  vec3_scale(prefactor,tmp3,dri);

  // compute the derivative wrt Rj
  // drj = fc*gijk_d*ex_delr*dcosdrj;
  // drj += fc*gijk*ex_delr_d*rij_hat;

  vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
  vec3_scale(prefactor,tmp3,drj);

  // compute the derivative wrt Rk
  // drk = dfc*gijk*ex_delr*rik_hat;
  // drk += fc*gijk_d*ex_delr*dcosdrk;
  // drk += -fc*gijk*ex_delr_d*rik_hat;

  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
  vec3_scale(prefactor,tmp3,drk);
}

ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                   const numtyp rij_hat[3],
                                   const numtyp rij,
                                   const numtyp rik_hat[3],
                                   const numtyp rik,
                                   const numtyp param_bigr,
                                   const numtyp param_bigd,
                                   const numtyp param_powermint,
                                   const numtyp param_lam3,
                                   const numtyp param_c,
                                   const numtyp param_d,
                                   const numtyp param_h,
                                   const numtyp param_gamma,
                                   numtyp dri[3])
{
  numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];

  fc = ters_fc(rik,param_bigr,param_bigd);
  dfc = ters_fc_d(rik,param_bigr,param_bigd);

  numtyp t = param_lam3*(rij-rik);
  if ((int)param_powermint == 3) tmp = t*t*t;
  else tmp = t;

  if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
  else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
  else ex_delr = ucl_exp(tmp);

  if ((int)param_powermint == 3)
    ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
  else ex_delr_d = param_lam3 * ex_delr;

  cos_theta = vec3_dot(rij_hat,rik_hat);
  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);

  // compute the derivative wrt Ri
  // dri = -dfc*gijk*ex_delr*rik_hat;
  // dri += fc*gijk_d*ex_delr*dcosdri;
  // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);

  vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,tmp3);
  vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,tmp3,dri);
  vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,tmp3);
  vec3_scale(prefactor,tmp3,dri);
}

ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                   const numtyp rij_hat[3],
                                   const numtyp rij,
                                   const numtyp rik_hat[3],
                                   const numtyp rik,
                                   const numtyp param_bigr,
                                   const numtyp param_bigd,
                                   const numtyp param_powermint,
                                   const numtyp param_lam3,
                                   const numtyp param_c,
                                   const numtyp param_d,
                                   const numtyp param_h,
                                   const numtyp param_gamma,
                                   numtyp drj[3])
{
  numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,cos_theta,tmp;
  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];

  fc = ters_fc(rik,param_bigr,param_bigd);

  numtyp t = param_lam3*(rij-rik);
  if ((int)param_powermint == 3) tmp = t*t*t;
  else tmp = t;

  if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
  else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
  else ex_delr = ucl_exp(tmp);

  if ((int)param_powermint == 3)
    ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
  else ex_delr_d = param_lam3 * ex_delr;

  cos_theta = vec3_dot(rij_hat,rik_hat);
  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);

  // compute the derivative wrt Rj
  // drj = fc*gijk_d*ex_delr*dcosdrj;
  // drj += fc*gijk*ex_delr_d*rij_hat;

  vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
  vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,tmp3);
  vec3_scale(prefactor,tmp3,drj);
}

ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                   const numtyp rij_hat[3],
                                   const numtyp rij,
                                   const numtyp rik_hat[3],
                                   const numtyp rik,
                                   const numtyp param_bigr,
                                   const numtyp param_bigd,
                                   const numtyp param_powermint,
                                   const numtyp param_lam3,
                                   const numtyp param_c,
                                   const numtyp param_d,
                                   const numtyp param_h,
                                   const numtyp param_gamma,
                                   numtyp drk[3])
{
  numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
  numtyp dcosdri[3],dcosdrj[3],dcosdrk[3],tmp3[3];

  fc = ters_fc(rik,param_bigr,param_bigd);
  dfc = ters_fc_d(rik,param_bigr,param_bigd);

  numtyp t = param_lam3*(rij-rik);
  if ((int)param_powermint == 3) tmp = t*t*t;
  else tmp = t;

  if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
  else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
  else ex_delr = ucl_exp(tmp);

  if ((int)param_powermint == 3)
    ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
  else ex_delr_d = param_lam3 * ex_delr;

  cos_theta = vec3_dot(rij_hat,rik_hat);
  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);

  // compute the derivative wrt Rk
  // drk = dfc*gijk*ex_delr*rik_hat;
  // drk += fc*gijk_d*ex_delr*dcosdrk;
  // drk += -fc*gijk*ex_delr_d*rik_hat;

  vec3_scale(dfc*gijk*ex_delr,rik_hat,tmp3);
  vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,tmp3,drk);
  vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,tmp3);
  vec3_scale(prefactor,tmp3,drk);
}

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

ucl_inline void repulsive(const numtyp param_bigr,
                          const numtyp param_bigd,
                          const numtyp param_lam1,
                          const numtyp param_biga,
                          const numtyp param_Z_i,
                          const numtyp param_Z_j,
                          const numtyp param_ZBLcut,
                          const numtyp param_ZBLexpscale,
                          const numtyp global_e,
                          const numtyp global_a_0,
                          const numtyp global_epsilon_0,
                          const numtyp rsq,
                          const int eflag,
                          numtyp *ans)
{
  numtyp r,tmp_fc,tmp_fc_d,tmp_exp;

  // Tersoff repulsive portion

  r = ucl_sqrt(rsq);
  tmp_fc = ters_fc(r,param_bigr,param_bigd);
  tmp_fc_d = ters_fc_d(r,param_bigr,param_bigd);
  tmp_exp = ucl_exp(-param_lam1 * r);

  numtyp fforce_ters = param_biga * tmp_exp * (tmp_fc_d - tmp_fc*param_lam1);
  numtyp eng_ters = tmp_fc * param_biga * tmp_exp;

  // ZBL repulsive portion

  numtyp esq = global_e*global_e;
  numtyp a_ij = ((numtyp)0.8854*global_a_0) /
    (ucl_pow(param_Z_i,(numtyp)0.23) + ucl_pow(param_Z_j,(numtyp)0.23));
  numtyp premult = (param_Z_i * param_Z_j * esq)/((numtyp)4.0*MY_PI*global_epsilon_0);
  numtyp r_ov_a = r/a_ij;
  numtyp t1 = (numtyp)0.1818*ucl_exp((numtyp)-3.2*r_ov_a);
  numtyp t2 = (numtyp)0.5099*ucl_exp((numtyp)-0.9423*r_ov_a);
  numtyp t3 = (numtyp)0.2802*ucl_exp((numtyp)-0.4029*r_ov_a);
  numtyp t4 = (numtyp)0.02817*ucl_exp((numtyp)-0.2016*r_ov_a);
  numtyp phi = t1 + t2 + t3 + t4;
  numtyp dphi = (numtyp)-3.2*t1 - (numtyp)0.9423*t2 - (numtyp)0.4029*t3 -
    (numtyp)0.2016*t4;
  dphi *= ucl_recip(a_ij);
/*
  numtyp phi = (numtyp)0.1818*ucl_exp((numtyp)-3.2*r_ov_a) +
    (numtyp)0.5099*ucl_exp((numtyp)-0.9423*r_ov_a) +
    (numtyp)0.2802*ucl_exp((numtyp)-0.4029*r_ov_a) +
    (numtyp)0.02817*ucl_exp((numtyp)-0.2016*r_ov_a);
  numtyp dphi = ucl_recip(a_ij) * ((numtyp)-3.2*(numtyp)0.1818*ucl_exp((numtyp)-3.2*r_ov_a) -
    (numtyp)0.9423*(numtyp)0.5099*ucl_exp((numtyp)-0.9423*r_ov_a) -
    (numtyp)0.4029*(numtyp)0.2802*ucl_exp((numtyp)-0.4029*r_ov_a) -
    (numtyp)0.2016*(numtyp)0.02817*ucl_exp((numtyp)-0.2016*r_ov_a));
*/
  numtyp rinv = ucl_recip(r);
  numtyp fforce_ZBL = premult*(-phi)/rsq + premult*dphi*rinv;
  numtyp eng_ZBL = premult*rinv*phi;

  // combine two parts with smoothing by Fermi-like function
  // ans[0] = fforce
  numtyp f = F_fermi(r,param_ZBLcut,param_ZBLexpscale);
  numtyp f_d = F_fermi_d(r,param_ZBLcut,param_ZBLexpscale);
  ans[0] = -(-f_d * eng_ZBL + ((numtyp)1.0 - f)*fforce_ZBL + f_d*eng_ters +
             f*fforce_ters) * rinv;

  // ans[1] = eng
  if (eflag) ans[1] = ((numtyp)1.0 - f)*eng_ZBL + f*eng_ters;
}

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

ucl_inline numtyp zeta(const numtyp param_powermint,
                       const numtyp param_lam3,
                       const numtyp param_bigr,
                       const numtyp param_bigd,
                       const numtyp param_c,
                       const numtyp param_d,
                       const numtyp param_h,
                       const numtyp param_gamma,
                       const numtyp rsqij,
                       const numtyp rsqik,
                       const numtyp4 delrij,
                       const numtyp4 delrik)
{
  numtyp rij,rik,costheta,arg,ex_delr;

  rij = ucl_sqrt(rsqij);
  rik = ucl_sqrt(rsqik);
  costheta = (delrij.x*delrik.x + delrij.y*delrik.y +
              delrij.z*delrik.z) / (rij*rik);

  numtyp t = param_lam3*(rij-rik);
  if ((int)param_powermint == 3) arg = t*t*t;
  else arg = t;

  if (arg > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
  else if (arg < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
  else ex_delr = ucl_exp(arg);

  return ters_fc(rik,param_bigr,param_bigd) *
         ters_gijk(costheta,param_c, param_d, param_h, param_gamma) * ex_delr;
}

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

ucl_inline void force_zeta(const numtyp param_bigb,
                           const numtyp param_bigr,
                           const numtyp param_bigd,
                           const numtyp param_lam2,
                           const numtyp param_beta,
                           const numtyp param_powern,
                           const numtyp param_c1,
                           const numtyp param_c2,
                           const numtyp param_c3,
                           const numtyp param_c4,
                           const numtyp param_ZBLcut,
                           const numtyp param_ZBLexpscale,
                           const numtyp rsq,
                           const numtyp zeta_ij,
                           const int eflag,
                           numtyp fpfeng[4])
{
  numtyp r,fa,fa_d,bij;

  r = ucl_sqrt(rsq);
  fa = ters_fa(r,param_bigb,param_bigr,param_bigd,param_lam2,param_ZBLcut,param_ZBLexpscale);
  fa_d = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2,param_ZBLcut,param_ZBLexpscale);
  bij = ters_bij(zeta_ij,param_beta,param_powern,
                 param_c1,param_c2, param_c3, param_c4);
  fpfeng[0] = (numtyp)0.5*bij*fa_d * ucl_recip(r); // fforce
  fpfeng[1] = (numtyp)-0.5*fa * ters_bij_d(zeta_ij,param_beta, param_powern,
           param_c1,param_c2, param_c3, param_c4); // prefactor
  if (eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng
}

/* ----------------------------------------------------------------------
   attractive term
   use param_ij cutoff for rij test
   use param_ijk cutoff for rik test
------------------------------------------------------------------------- */

ucl_inline void attractive(const numtyp param_bigr,
                           const numtyp param_bigd,
                           const numtyp param_powermint,
                           const numtyp param_lam3,
                           const numtyp param_c,
                           const numtyp param_d,
                           const numtyp param_h,
                           const numtyp param_gamma,
                           const numtyp prefactor,
                           const numtyp rij,
                           const numtyp rijinv,
                           const numtyp rik,
                           const numtyp rikinv,
                           const numtyp delrij[3],
                           const numtyp delrik[3],
                           numtyp fi[3],
                           numtyp fj[3],
                           numtyp fk[3])
{
  numtyp rij_hat[3],rik_hat[3];
  vec3_scale(rijinv,delrij,rij_hat);
  vec3_scale(rikinv,delrik,rik_hat);
  ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,
                  param_bigr, param_bigd, param_powermint, param_lam3,
                  param_c, param_d, param_h, param_gamma, fi, fj, fk);
}

ucl_inline void attractive_fi(const numtyp param_bigr,
                              const numtyp param_bigd,
                              const numtyp param_powermint,
                              const numtyp param_lam3,
                              const numtyp param_c,
                              const numtyp param_d,
                              const numtyp param_h,
                              const numtyp param_gamma,
                              const numtyp prefactor,
                              const numtyp rij,
                              const numtyp rijinv,
                              const numtyp rik,
                              const numtyp rikinv,
                              const numtyp delrij[3],
                              const numtyp delrik[3],
                              numtyp fi[3])
{
  numtyp rij_hat[3],rik_hat[3];
  vec3_scale(rijinv,delrij,rij_hat);
  vec3_scale(rikinv,delrik,rik_hat);
  ters_zetaterm_d_fi(prefactor,rij_hat,rij,rik_hat,rik,
                  param_bigr, param_bigd, param_powermint, param_lam3,
                  param_c, param_d, param_h, param_gamma, fi);
}

ucl_inline void attractive_fj(const numtyp param_bigr,
                              const numtyp param_bigd,
                              const numtyp param_powermint,
                              const numtyp param_lam3,
                              const numtyp param_c,
                              const numtyp param_d,
                              const numtyp param_h,
                              const numtyp param_gamma,
                              const numtyp prefactor,
                              const numtyp rij,
                              const numtyp rijinv,
                              const numtyp rik,
                              const numtyp rikinv,
                              const numtyp delrij[3],
                              const numtyp delrik[3],
                              numtyp fj[3])
{
  numtyp rij_hat[3],rik_hat[3];
  vec3_scale(rijinv,delrij,rij_hat);
  vec3_scale(rikinv,delrik,rik_hat);
  ters_zetaterm_d_fj(prefactor,rij_hat,rij,rik_hat,rik,
                     param_bigr, param_bigd, param_powermint, param_lam3,
                     param_c, param_d, param_h, param_gamma, fj);
}

ucl_inline void attractive_fk(const numtyp param_bigr,
                              const numtyp param_bigd,
                              const numtyp param_powermint,
                              const numtyp param_lam3,
                              const numtyp param_c,
                              const numtyp param_d,
                              const numtyp param_h,
                              const numtyp param_gamma,
                              const numtyp prefactor,
                              const numtyp rij,
                              const numtyp rijinv,
                              const numtyp rik,
                              const numtyp rikinv,
                              const numtyp delrij[3],
                              const numtyp delrik[3],
                              numtyp fk[3])
{
  numtyp rij_hat[3],rik_hat[3];
  vec3_scale(rijinv,delrij,rij_hat);
  vec3_scale(rikinv,delrik,rik_hat);
  ters_zetaterm_d_fk(prefactor,rij_hat,rij,rik_hat,rik,
                     param_bigr, param_bigd, param_powermint, param_lam3,
                     param_c, param_d, param_h, param_gamma, fk);
}


#endif


