Merge pull request #1132 from martok/meam-init

Small fixes to MEAM/C

src/USER-MEAMC/meam_dens_init.cpp

@@ -101,7 +101,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
   double xjtmp, yjtmp, zjtmp, delxik, delyik, delzik, rik2 /*,rik*/;
   double xktmp, yktmp, zktmp, delxjk, delyjk, delzjk, rjk2 /*,rjk*/;
   double xik, xjk, sij, fcij, sfcij, dfcij, sikj, dfikj, cikj;
-  double Cmin, Cmax, delc, /*ebound,*/ rbound, a, coef1, coef2;
+  double Cmin, Cmax, delc, /*ebound,*/ a, coef1, coef2;
   double dCikj;
   double rnorm, fc, dfc, drinv;
 
@@ -129,6 +129,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
     rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
     rij = sqrt(rij2);
 
+    const double rbound = this->ebound_meam[elti][eltj] * rij2;
     if (rij > this->rc_meam) {
       fcij = 0.0;
       dfcij = 0.0;
@@ -138,7 +139,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
       sij = 1.0;
 
       //     if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
-      const double rbound = this->ebound_meam[elti][eltj] * rij2;
       for (kn = 0; kn < numneigh_full; kn++) {
         k = firstneigh_full[kn];
         eltk = fmap[type[k]];
@@ -193,7 +193,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
     if (iszero(sfcij) || iszero(sfcij - 1.0))
       goto LABEL_100;
 
-    rbound = this->ebound_meam[elti][eltj] * rij2;
     for (kn = 0; kn < numneigh_full; kn++) {
       k = firstneigh_full[kn];
       if (k == j) continue;

src/USER-MEAMC/meam_funcs.cpp

@@ -87,7 +87,7 @@ MEAM::dG_gam(const double gamma, const int ibar, double& dG) const
         //         e.g. gsmooth_factor is 99, {:
         //         gsmooth_switchpoint = -0.99
         //         G = 0.01*(-0.99/gamma)**99
-        double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
+        G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
         G = sqrt(G);
         dG = -gsmooth_factor * G / (2.0 * gamma);
         return G;

src/USER-MEAMC/meam_impl.cpp

@@ -34,6 +34,19 @@ MEAM::MEAM(Memory* mem)
 
   maxneigh = 0;
   scrfcn = dscrfcn = fcpair = NULL;
+  
+  neltypes = 0;
+  for (int i = 0; i < maxelt; i++) {
+    Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] = 
+      beta1_meam[i]= beta2_meam[i] = beta3_meam[i] = 
+      t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] = 
+      rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;
+    for (int j = 0; j < maxelt; j++) {
+      lattce_meam[i][j] = FCC;
+      Ec_meam[i][j] = re_meam[i][j] = alpha_meam[i][j] = delta_meam[i][j] = Ec_meam[i][j] = ebound_meam[i][j] = attrac_meam[i][j] = repuls_meam[i][j] = 0.0;
+      nn2_meam[i][j] = zbl_meam[i][j] = eltind[i][j] = 0;
+    }
+  }
 }
 
 MEAM::~MEAM()

src/USER-MEAMC/pair_meamc.cpp

@@ -206,7 +206,7 @@ void PairMEAMC::settings(int narg, char **/*arg*/)
 
 void PairMEAMC::coeff(int narg, char **arg)
 {
-  int i,j,m,n;
+  int m,n;
 
   if (!allocated) allocate();
 
@@ -222,7 +222,7 @@ void PairMEAMC::coeff(int narg, char **arg)
   // elements = list of unique element names
 
   if (nelements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
     delete [] elements;
     delete [] mass;
   }
@@ -231,7 +231,7 @@ void PairMEAMC::coeff(int narg, char **arg)
   elements = new char*[nelements];
   mass = new double[nelements];
 
-  for (i = 0; i < nelements; i++) {
+  for (int i = 0; i < nelements; i++) {
     n = strlen(arg[i+3]) + 1;
     elements[i] = new char[n];
     strcpy(elements[i],arg[i+3]);
@@ -247,8 +247,9 @@ void PairMEAMC::coeff(int narg, char **arg)
   // read args that map atom types to MEAM elements
   // map[i] = which element the Ith atom type is, -1 if not mapped
 
-  for (i = 4 + nelements; i < narg; i++) {
+  for (int i = 4 + nelements; i < narg; i++) {
     m = i - (4+nelements) + 1;
+    int j;
     for (j = 0; j < nelements; j++)
       if (strcmp(arg[i],elements[j]) == 0) break;
     if (j < nelements) map[m] = j;