Cleanup of style (removing all tabs, shortened long lines).

src/USER-MISC/pair_meam_spline.cpp

@@ -14,8 +14,8 @@
 /* ----------------------------------------------------------------------
    Contributing author: Alexander Stukowski (LLNL), alex@stukowski.com
                         Will Tipton (Cornell), wwt26@cornell.edu
-			Dallas R. Trinkle (UIUC), dtrinkle@illinois.edu
-			Pinchao Zhang (UIUC)
+                        Dallas R. Trinkle (UIUC), dtrinkle@illinois.edu
+                        Pinchao Zhang (UIUC)
    see LLNL copyright notice at bottom of file
 ------------------------------------------------------------------------- */
 
@@ -157,29 +157,29 @@ void PairMEAMSpline::compute(int eflag, int vflag)
       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++;
+        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++;
       }
     }
 
@@ -191,9 +191,9 @@ void PairMEAMSpline::compute(int eflag, int vflag)
     Uprime_values[i] = Uprime_i;
     if(eflag) {
       if(eflag_global)
-	eng_vdwl += embeddingEnergy;
+        eng_vdwl += embeddingEnergy;
       if(eflag_atom)
-	eatom[i] += embeddingEnergy;
+        eatom[i] += embeddingEnergy;
     }
 
     // Compute three-body contributions to force
@@ -210,57 +210,57 @@ void PairMEAMSpline::compute(int eflag, int vflag)
       
       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);
-	}
+        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];
@@ -304,7 +304,7 @@ void PairMEAMSpline::compute(int eflag, int vflag)
         double pair_pot_deriv;
         double pair_pot = phis[ij_to_potl(i,j)].eval(rij, pair_pot_deriv);
 
-	fpair += pair_pot_deriv;
+        fpair += pair_pot_deriv;
 
         // Divide by r_ij to get forces from gradient
 
@@ -406,18 +406,18 @@ void PairMEAMSpline::coeff(int narg, char **arg)
     // old style: we only have one species, so we're either "NULL" or we match.
     for (i = 3; i < narg; i++)
       if (strcmp(arg[i],"NULL") == 0)
-	map[i-2] = -1;
+        map[i-2] = -1;
       else
-	map[i-2] = 0;
+        map[i-2] = 0;
   } else {
     for (i = 3; i < narg; i++) {
       if (strcmp(arg[i],"NULL") == 0) {
-	map[i-2] = -1;
-	continue;
+        map[i-2] = -1;
+        continue;
       }
       for (j = 0; j < nelements; j++)
-	if (strcmp(arg[i],elements[j]) == 0)
-	  break;
+        if (strcmp(arg[i],elements[j]) == 0)
+          break;
       if (j < nelements) map[i-2] = j;
       else error->all(FLERR,"No matching element in EAM potential file");
     }
@@ -460,7 +460,7 @@ void PairMEAMSpline::read_file(const char* filename)
     char line[MAXLINE];
     fgets(line, MAXLINE, fp);
     
-    // Second line holds potential type (currently just "meam/spline") in new potential format.
+    // Second line holds potential type ("meam/spline") in new potential format.
     bool isNewFormat;
     long loc = ftell(fp);
     fgets(line, MAXLINE, fp);
@@ -471,22 +471,22 @@ void PairMEAMSpline::read_file(const char* filename)
       const char *sep = " ,;:-\t\n"; // overkill, but safe
       word = strsep(&linep, sep);
       if (! *word)
-	error->one(FLERR, "Need to include number of atomic species on meam/spline line in potential file");
+        error->one(FLERR, "Need to include number of atomic species on meam/spline line in potential file");
       int n = atoi(word);
       if (n<1)
-	error->one(FLERR, "Invalid number of atomic species on meam/spline line in potential file");
+        error->one(FLERR, "Invalid number of atomic species on meam/spline line in potential file");
       nelements = n;
       elements = new char*[n];
       for (int i=0; i<n; ++i) {
-	word = strsep(&linep, sep);
-	if (! *word)
-	  error->one(FLERR, "Not enough atomic species in meam/spline\n");
-	elements[i] = new char[strlen(word)+1];
-	strcpy(elements[i], word);
+        word = strsep(&linep, sep);
+        if (! *word)
+          error->one(FLERR, "Not enough atomic species in meam/spline\n");
+        elements[i] = new char[strlen(word)+1];
+        strcpy(elements[i], word);
       }
     } else {
       isNewFormat = false;
-      nelements = 1; // old format only handles one species anyway; this is for backwards compatibility
+      nelements = 1; // old format only handles one species; (backwards compatibility)
       elements = new char*[1];
       elements[0] = new char[1];
       strcpy(elements[0], "");
@@ -607,7 +607,8 @@ double PairMEAMSpline::init_one(int i, int j)
 
 /* ---------------------------------------------------------------------- */
 
-int PairMEAMSpline::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+int PairMEAMSpline::pack_forward_comm(int n, int *list, double *buf,
+				      int pbc_flag, int *pbc)
 {
   int* list_iter = list;
   int* list_iter_end = list + n;
@@ -646,7 +647,8 @@ double PairMEAMSpline::memory_usage()
 
 
 /// Parses the spline knots from a text file.
-void PairMEAMSpline::SplineFunction::parse(FILE* fp, Error* error, bool isNewFormat)
+void PairMEAMSpline::SplineFunction::parse(FILE* fp, Error* error,
+					   bool isNewFormat)
 {
   char line[MAXLINE];
   
@@ -761,7 +763,8 @@ void PairMEAMSpline::SplineFunction::communicate(MPI_Comm& world, int me)
 /// Writes a Gnuplot script that plots the spline function.
 ///
 /// This function is for debugging only!
-void PairMEAMSpline::SplineFunction::writeGnuplot(const char* filename, const char* title) const
+void PairMEAMSpline::SplineFunction::writeGnuplot(const char* filename,
+						  const char* title) const
 {
   FILE* fp = fopen(filename, "w");
   fprintf(fp, "#!/usr/bin/env gnuplot\n");

src/USER-MISC/pair_meam_spline.h

@@ -28,10 +28,12 @@ PairStyle(meam/spline,PairMEAMSpline)
 
 namespace LAMMPS_NS {
 
-/// Set this to 1 if you intend to use MEAM potentials with non-uniform spline knots.
-/// Set this to 0 if you intend to use only MEAM potentials with spline knots on a uniform grid.
-///
-/// With SUPPORT_NON_GRID_SPLINES == 0, the code runs about 50% faster.
+// Set this to 1 if you intend to use MEAM potentials with
+//   non-uniform spline knots.
+// Set this to 0 if you intend to use only MEAM potentials with
+//   spline knots on a uniform grid.
+//
+// With SUPPORT_NON_GRID_SPLINES == 0, the code runs about 50% faster.
 
 #define SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES 0
 
@@ -114,33 +116,35 @@ protected:
     {
       x -= xmin;
       if(x <= 0.0) {  // Left extrapolation.
-	return Y[0] + deriv0 * x;
+        return Y[0] + deriv0 * x;
       }
       else if(x >= xmax_shifted) {  // Right extrapolation.
-	return Y[N-1] + derivN * (x - xmax_shifted);
+        return Y[N-1] + derivN * (x - xmax_shifted);
       }
       else {
 #if SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES
-	// Do interval search.
-	int klo = 0;
-	int khi = N-1;
-	while(khi - klo > 1) {
-	  int k = (khi + klo) / 2;
-	  if(Xs[k] > x) khi = k;
-	  else klo = k;
-	}
-	double h = Xs[khi] - Xs[klo];
-	// Do spline interpolation.
-	double a = (Xs[khi] - x)/h;
-	double b = 1.0 - a; // = (x - X[klo])/h
-	return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0;
+        // Do interval search.
+        int klo = 0;
+        int khi = N-1;
+        while(khi - klo > 1) {
+          int k = (khi + klo) / 2;
+          if(Xs[k] > x) khi = k;
+          else klo = k;
+        }
+        double h = Xs[khi] - Xs[klo];
+        // Do spline interpolation.
+        double a = (Xs[khi] - x)/h;
+        double b = 1.0 - a; // = (x - X[klo])/h
+        return a * Y[klo] + b * Y[khi] +
+	  ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi])*(h*h)/6.0;
 #else
-	// For a spline with grid points, we can directly calculate the interval X is in.
-	int klo = (int)(x / h);
-	int khi = klo + 1;
-	double a = Xs[khi] - x;
-	double b = h - a;
-	return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);
+        // For a spline with regular grid, we directly calculate the interval X is in.
+        int klo = (int)(x / h);
+        int khi = klo + 1;
+        double a = Xs[khi] - x;
+        double b = h - a;
+        return Y[khi] - a * Ydelta[klo] +
+	  ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);
 #endif
       }
     }
@@ -150,37 +154,43 @@ protected:
     {
       x -= xmin;
       if(x <= 0.0) {  // Left extrapolation.
-	deriv = deriv0;
-	return Y[0] + deriv0 * x;
+        deriv = deriv0;
+        return Y[0] + deriv0 * x;
       }
       else if(x >= xmax_shifted) {  // Right extrapolation.
-	deriv = derivN;
-	return Y[N-1] + derivN * (x - xmax_shifted);
+        deriv = derivN;
+        return Y[N-1] + derivN * (x - xmax_shifted);
       }
       else {
 #if SPLINE_MEAM_SUPPORT_NON_GRID_SPLINES
-	// Do interval search.
-	int klo = 0;
-	int khi = N-1;
-	while(khi - klo > 1) {
-	  int k = (khi + klo) / 2;
-	  if(Xs[k] > x) khi = k;
-	  else klo = k;
-	}
-	double h = Xs[khi] - Xs[klo];
-	// Do spline interpolation.
-	double a = (Xs[khi] - x)/h;
-	double b = 1.0 - a; // = (x - X[klo])/h
-	deriv = (Y[khi] - Y[klo]) / h + ((3.0*b*b - 1.0) * Y2[khi] - (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0;
-	return a * Y[klo] + b * Y[khi] + ((a*a*a - a) * Y2[klo] + (b*b*b - b) * Y2[khi]) * (h*h) / 6.0;
+        // Do interval search.
+        int klo = 0;
+        int khi = N-1;
+        while(khi - klo > 1) {
+          int k = (khi + klo) / 2;
+          if(Xs[k] > x) khi = k;
+          else klo = k;
+        }
+        double h = Xs[khi] - Xs[klo];
+        // Do spline interpolation.
+        double a = (Xs[khi] - x)/h;
+        double b = 1.0 - a; // = (x - X[klo])/h
+        deriv = (Y[khi] - Y[klo]) / h +
+	  ((3.0*b*b - 1.0) * Y2[khi] -
+	   (3.0*a*a - 1.0) * Y2[klo]) * h / 6.0;
+        return a * Y[klo] + b * Y[khi] +
+	  ((a*a*a - a) * Y2[klo] +
+	   (b*b*b - b) * Y2[khi]) * (h*h) / 6.0;
 #else
-	// For a spline with grid points, we can directly calculate the interval X is in.
-	int klo = (int)(x / h);
-	int khi = klo + 1;
-	double a = Xs[khi] - x;
-	double b = h - a;
-	deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi] - (3.0*a*a - hsq) * Y2[klo]);
-	return Y[khi] - a * Ydelta[klo] + ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);
+        // For a spline with regular grid, we directly calculate the interval X is in.
+        int klo = (int)(x / h);
+        int khi = klo + 1;
+        double a = Xs[khi] - x;
+        double b = h - a;
+        deriv = Ydelta[klo] + ((3.0*b*b - hsq) * Y2[khi]
+			       - (3.0*a*a - hsq) * Y2[klo]);
+        return Y[khi] - a * Ydelta[klo] +
+	  ((a*a - hsq) * a * Y2[klo] + (b*b - hsq) * b * Y2[khi]);
 #endif
       }
     }
@@ -198,20 +208,20 @@ protected:
     void communicate(MPI_Comm& world, int me);
 
   private:
-    double* X;                                // Positions of spline knots
-    double* Xs;                                // Shifted positions of spline knots
-    double* Y;                                // Function values at spline knots
-    double* Y2;                                // Second derivatives at spline knots
-    double* Ydelta;                        // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h
-    int N;                                        // Number of spline knots
-    double deriv0;                        // First derivative at knot 0
-    double derivN;                        // First derivative at knot (N-1)
-    double xmin;                        // The beginning of the interval on which the spline function is defined.
-    double xmax;                        // The end of the interval on which the spline function is defined.
-    int isGridSpline;                // Indicates that all spline knots are on a regular grid.
-    double h;                                // The distance between knots if this is a grid spline with equidistant knots.
-    double hsq;                                // The squared distance between knots if this is a grid spline with equidistant knots.
-    double xmax_shifted;        // The end of the spline interval after it has been shifted to begin at X=0.
+    double* X;       // Positions of spline knots
+    double* Xs;      // Shifted positions of spline knots
+    double* Y;       // Function values at spline knots
+    double* Y2;      // Second derivatives at spline knots
+    double* Ydelta;  // If this is a grid spline, Ydelta[i] = (Y[i+1]-Y[i])/h
+    int N;           // Number of spline knots
+    double deriv0;   // First derivative at knot 0
+    double derivN;   // First derivative at knot (N-1)
+    double xmin;     // The beginning of the interval on which the spline function is defined.
+    double xmax;     // The end of the interval on which the spline function is defined.
+    int isGridSpline;// Indicates that all spline knots are on a regular grid.
+    double h;        // The distance between knots if this is a grid spline with equidistant knots.
+    double hsq;      // The squared distance between knots if this is a grid spline with equidistant knots.
+    double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0.
   };
   
   /// Helper data structure for potential routine.
@@ -222,19 +232,19 @@ protected:
     double del[3];
   };
   
-  SplineFunction* phis;                        // Phi_i(r_ij)
-  SplineFunction* rhos;                        // Rho_ij(r_ij)
-  SplineFunction* fs;                        // f_i(r_ij)
-  SplineFunction* Us;                        // U_i(rho)
-  SplineFunction* gs;                        // g_ij(cos_theta)
-  double* zero_atom_energies;        // Shift embedding energy by this value to make it zero for a single atom in vacuum.
+  SplineFunction* phis; // Phi_i(r_ij)
+  SplineFunction* rhos; // Rho_ij(r_ij)
+  SplineFunction* fs;   // f_i(r_ij)
+  SplineFunction* Us;   // U_i(rho)
+  SplineFunction* gs;   // g_ij(cos_theta)
+  double* zero_atom_energies; // Shift embedding energy by this value to make it zero for a single atom in vacuum.
   
-  double cutoff;              // The cutoff radius
+  double cutoff;          // The cutoff radius
   
-  double* Uprime_values;                // Used for temporary storage of U'(rho) values
-  int nmax;                                        // Size of temporary array.
-  int maxNeighbors;                        // The last maximum number of neighbors a single atoms has.
-  MEAM2Body* twoBodyInfo;                // Temporary array.
+  double* Uprime_values;  // Used for temporary storage of U'(rho) values
+  int nmax;               // Size of temporary array.
+  int maxNeighbors;       // The last maximum number of neighbors a single atoms has.
+  MEAM2Body* twoBodyInfo; // Temporary array.
   
   void read_file(const char* filename);
   void allocate();

src/USER-OMP/pair_meam_spline_omp.cpp

@@ -140,25 +140,21 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         nextTwoBodyInfo->tag = j;
         nextTwoBodyInfo->r = rij;
-        // nextTwoBodyInfo->f = f.eval(rij, nextTwoBodyInfo->fprime);
-	nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime);
+        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 = myTwoBodyInfo[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);
-          // 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 * g.eval(cos_theta);
+          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 += rho.eval(rij);
-	rho_value += rhos[i_to_potl(j)].eval(rij);
+        rho_value += rhos[i_to_potl(j)].eval(rij);
 
         numBonds++;
         nextTwoBodyInfo++;
@@ -167,7 +163,6 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
 
     // Compute embedding energy and its derivative.
     double Uprime_i;
-    // double embeddingEnergy = U.eval(rho_value, Uprime_i) - zero_atom_energy;
     double embeddingEnergy = Us[i_to_potl(i)].eval(rho_value, Uprime_i)
       - zero_atom_energies[i_to_potl(i)];
     Uprime_thr[i] = Uprime_i;
@@ -195,8 +190,7 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
                                   + bondj.del[1]*bondk->del[1]
                                   + bondj.del[2]*bondk->del[2]);
         double g_prime;
-        // double g_value = g.eval(cos_theta, g_prime);
-	double g_value = gs[ij_to_potl(j,bondk->tag)].eval(cos_theta, g_prime);
+        double g_value = gs[ij_to_potl(j,bondk->tag)].eval(cos_theta, g_prime);
         const double f_rik_prime = bondk->fprime;
         const double f_rik = bondk->f;
 
@@ -301,20 +295,15 @@ void PairMEAMSplineOMP::eval(int iifrom, int iito, ThrData * const thr)
       if(rij_sq < cutforcesq) {
         double rij = sqrt(rij_sq);
 
-        // double rho_prime;
-        // rho.eval(rij, rho_prime);
-        // double fpair = rho_prime * (Uprime_values[i] + Uprime_values[j]);
         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 = phi.eval(rij, pair_pot_deriv);
+        
         double pair_pot_deriv;
         double pair_pot = phis[ij_to_potl(i,j)].eval(rij, pair_pot_deriv);
 
-	fpair += pair_pot_deriv;
+        fpair += pair_pot_deriv;
 
         // Divide by r_ij to get forces from gradient.
         fpair /= rij;