Removed extra "helper" functions.

src/USER-MISC/pair_meam_spline.cpp

@@ -406,193 +406,6 @@ double PairMEAMSpline::three_body_density(int i)
   return rho_value;
 }
 
-double PairMEAMSpline::compute_three_body_contrib_to_charge_density(int i, int& numBonds) {
-  double rho_value = 0;
-  MEAM2Body* nextTwoBodyInfo = twoBodyInfo;
-  double** const x = atom->x;
-
-  for(int jj = 0; jj < listfull->numneigh[i]; jj++) {
-    int j = listfull->firstneigh[i][jj];
-    j &= NEIGHMASK;
-    
-    double jdelx = x[j][0] - x[i][0];
-    double jdely = x[j][1] - x[i][1];
-    double jdelz = x[j][2] - x[i][2];
-    double rij_sq = jdelx*jdelx + jdely*jdely + jdelz*jdelz;
-    
-    if(rij_sq < cutoff*cutoff) {
-      double rij = sqrt(rij_sq);
-      double partial_sum = 0;
-      
-      nextTwoBodyInfo->tag = j;
-      nextTwoBodyInfo->r = rij;
-      nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime);
-      nextTwoBodyInfo->del[0] = jdelx / rij;
-      nextTwoBodyInfo->del[1] = jdely / rij;
-      nextTwoBodyInfo->del[2] = jdelz / rij;
-      
-      for(int kk = 0; kk < numBonds; kk++) {
-	const MEAM2Body& bondk = twoBodyInfo[kk];
-	double cos_theta = (nextTwoBodyInfo->del[0]*bondk.del[0] +
-			    nextTwoBodyInfo->del[1]*bondk.del[1] +
-			    nextTwoBodyInfo->del[2]*bondk.del[2]);
-	partial_sum += bondk.f * gs[ij_to_potl(j,bondk.tag)].eval(cos_theta);
-      }
-      
-      rho_value += nextTwoBodyInfo->f * partial_sum;
-      rho_value += rhos[i_to_potl(j)].eval(rij);
-      
-      numBonds++;
-      nextTwoBodyInfo++;
-    }
-  }
-  
-  return rho_value;
-}
-
-double PairMEAMSpline::compute_embedding_energy_and_deriv(int eflag, int i, double rho_value) {
-  double Uprime_i;
-  double embeddingEnergy = Us[i_to_potl(i)].eval(rho_value, Uprime_i)
-    - zero_atom_energies[i_to_potl(i)];
-  
-  Uprime_values[i] = Uprime_i;
-  if(eflag) {
-    if(eflag_global)
-      eng_vdwl += embeddingEnergy;
-    if(eflag_atom)
-      eatom[i] += embeddingEnergy;
-  }
-  return Uprime_i;
-}
-
-void PairMEAMSpline::compute_three_body_contrib_to_forces(int i, int numBonds, double Uprime_i) {
-  double forces_i[3] = {0, 0, 0};
-  double** forces = atom->f;
-  
-  for(int jj = 0; jj < numBonds; jj++) {
-    const MEAM2Body bondj = twoBodyInfo[jj];
-    double rij = bondj.r;
-    int j = bondj.tag;
-    
-    double f_rij_prime = bondj.fprime;
-    double f_rij = bondj.f;
-    
-    double forces_j[3] = {0, 0, 0};
-    
-    MEAM2Body const* bondk = twoBodyInfo;
-    for(int kk = 0; kk < jj; kk++, ++bondk) {
-      double rik = bondk->r;
-      
-      double cos_theta = (bondj.del[0]*bondk->del[0] +
-			  bondj.del[1]*bondk->del[1] +
-			  bondj.del[2]*bondk->del[2]);
-      double g_prime;
-      double g_value = gs[ij_to_potl(j,bondk->tag)].eval(cos_theta, g_prime);
-      double f_rik_prime = bondk->fprime;
-      double f_rik = bondk->f;
-      
-      double fij = -Uprime_i * g_value * f_rik * f_rij_prime;
-      double fik = -Uprime_i * g_value * f_rij * f_rik_prime;
-      
-      double prefactor = Uprime_i * f_rij * f_rik * g_prime;
-      double prefactor_ij = prefactor / rij;
-      double prefactor_ik = prefactor / rik;
-      fij += prefactor_ij * cos_theta;
-      fik += prefactor_ik * cos_theta;
-      
-      double fj[3], fk[3];
-      
-      fj[0] = bondj.del[0] * fij - bondk->del[0] * prefactor_ij;
-      fj[1] = bondj.del[1] * fij - bondk->del[1] * prefactor_ij;
-      fj[2] = bondj.del[2] * fij - bondk->del[2] * prefactor_ij;
-      forces_j[0] += fj[0];
-      forces_j[1] += fj[1];
-      forces_j[2] += fj[2];
-      
-      fk[0] = bondk->del[0] * fik - bondj.del[0] * prefactor_ik;
-      fk[1] = bondk->del[1] * fik - bondj.del[1] * prefactor_ik;
-      fk[2] = bondk->del[2] * fik - bondj.del[2] * prefactor_ik;
-      forces_i[0] -= fk[0];
-      forces_i[1] -= fk[1];
-      forces_i[2] -= fk[2];
-      
-      int k = bondk->tag;
-      forces[k][0] += fk[0];
-      forces[k][1] += fk[1];
-      forces[k][2] += fk[2];
-      
-      if(evflag) {
-	double delta_ij[3];
-	double delta_ik[3];
-	delta_ij[0] = bondj.del[0] * rij;
-	delta_ij[1] = bondj.del[1] * rij;
-	delta_ij[2] = bondj.del[2] * rij;
-	delta_ik[0] = bondk->del[0] * rik;
-	delta_ik[1] = bondk->del[1] * rik;
-	delta_ik[2] = bondk->del[2] * rik;
-	ev_tally3(i, j, k, 0.0, 0.0, fj, fk, delta_ij, delta_ik);
-      }
-    }
-    
-    forces[i][0] -= forces_j[0];
-    forces[i][1] -= forces_j[1];
-    forces[i][2] -= forces_j[2];
-    forces[j][0] += forces_j[0];
-    forces[j][1] += forces_j[1];
-    forces[j][2] += forces_j[2];
-  }
-  
-  forces[i][0] += forces_i[0];
-  forces[i][1] += forces_i[1];
-  forces[i][2] += forces_i[2];
-}
-
-void PairMEAMSpline::compute_two_body_pair_interactions() {
-  double** const x = atom->x;
-  double** forces = atom->f;
-
-  for(int ii = 0; ii < listhalf->inum; ii++) {
-    int i = listhalf->ilist[ii];
-    
-    for(int jj = 0; jj < listhalf->numneigh[i]; jj++) {
-      int j = listhalf->firstneigh[i][jj];
-      j &= NEIGHMASK;
-      
-      double jdel[3];
-      jdel[0] = x[j][0] - x[i][0];
-      jdel[1] = x[j][1] - x[i][1];
-      jdel[2] = x[j][2] - x[i][2];
-      double rij_sq = jdel[0]*jdel[0] + jdel[1]*jdel[1] + jdel[2]*jdel[2];
-      
-      if(rij_sq < cutoff*cutoff) {
-        double rij = sqrt(rij_sq);
-
-        double rho_prime_i,rho_prime_j;
-        rhos[i_to_potl(i)].eval(rij,rho_prime_i);
-        rhos[i_to_potl(j)].eval(rij,rho_prime_j);
-        double fpair = rho_prime_j * Uprime_values[i] + rho_prime_i*Uprime_values[j];
-        double pair_pot_deriv;
-        double pair_pot = phis[ij_to_potl(i,j)].eval(rij, pair_pot_deriv);
-
-          fpair += pair_pot_deriv;
-
-        // Divide by r_ij to get forces from gradient
-
-        fpair /= rij;
-
-        forces[i][0] += jdel[0]*fpair;
-        forces[i][1] += jdel[1]*fpair;
-        forces[i][2] += jdel[2]*fpair;
-        forces[j][0] -= jdel[0]*fpair;
-        forces[j][1] -= jdel[1]*fpair;
-        forces[j][2] -= jdel[2]*fpair;
-        if (evflag) ev_tally(i, j, atom->nlocal, force->newton_pair,
-                             pair_pot, 0.0, -fpair, jdel[0], jdel[1], jdel[2]);
-      }
-    }
-  }
-}
-
 /* ----------------------------------------------------------------------
    helper functions to map atom types to potential array indices
 ------------------------------------------------------------------------- */

src/USER-MISC/pair_meam_spline.h

@@ -52,11 +52,6 @@ public:
   
   // helper functions for compute()
   
-  double compute_three_body_contrib_to_charge_density(int i, int& numBonds); // returns rho_value and returns numBonds by reference
-  double compute_embedding_energy_and_deriv(int eflag, int i, double rho_value); // returns the derivative of the embedding energy Uprime_i
-  void compute_three_body_contrib_to_forces(int i, int numBonds, double Uprime_i);
-  void compute_two_body_pair_interactions();
-  
   int ij_to_potl(int i, int j);
   int i_to_potl(int i);