Commit JT 030419

- correction of pair_spin calculations
- corrects an error between i and ii lists in single/pair calc.

src/SPIN/pair_spin_dmi.cpp

@@ -329,7 +329,9 @@ void PairSpinDmi::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
 {
@@ -341,24 +343,49 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
  
-  i = ilist[ii];
-  itype = type[i];
+  // check if interaction applies to type of ii
 
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  //i = ilist[ii];
+  if (locflag == 1) {
+
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
 
     for (int jj = 0; jj < jnum; jj++) {
 
@@ -382,11 +409,10 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
       local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
 
       if (rsq <= local_cut2) {
-      compute_dmi(i,j,eij,fmi,spj);
+        compute_dmi(ii,j,eij,fmi,spj);
+      }
     }
-
   }
-
 }
 
 /* ----------------------------------------------------------------------

src/SPIN/pair_spin_exchange.cpp

@@ -318,7 +318,6 @@ void PairSpinExchange::compute(int eflag, int vflag)
 
 void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
 {
-
   int *type = atom->type;
   double **x = atom->x;
   double **sp = atom->sp;
@@ -327,24 +326,48 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  i = ilist[ii];
-  itype = type[i];
+  // check if interaction applies to type of ii
 
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  if (locflag == 1) {
+    
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
 
     for (int jj = 0; jj < jnum; jj++) {
 
@@ -363,10 +386,10 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
       rsq = delx*delx + dely*dely + delz*delz;
 
       if (rsq <= local_cut2) {
-      compute_exchange(i,j,rsq,fmi,spj);
+        compute_exchange(ii,j,rsq,fmi,spj);
+      }
     }
   }	
-
 }
 
 /* ----------------------------------------------------------------------
@@ -528,3 +551,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp)
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
+

src/SPIN/pair_spin_magelec.cpp

@@ -319,7 +319,9 @@ void PairSpinMagelec::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
 {
@@ -331,30 +333,48 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
   double delx,dely,delz;
   double spj[3];
 
-  int i,j,inum,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  inum = list->inum;
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
  
-  // compute pair if  
+  // check if interaction applies to type of ii
 
-  if (ii < inum) {
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-    i = ilist[ii];
-    itype = type[i];
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
 
-    xi[0] = xi[1] = xi[2] = 0.0;
-    xi[0] = x[i][0];
-    xi[1] = x[i][1];
-    xi[2] = x[i][2];
+  if (locflag == 1) {
     
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
+    
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
     
     for (int jj = 0; jj < jnum; jj++) {
     
@@ -377,12 +397,10 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
       eij[2] = -inorm*delz;
     
       if (rsq <= local_cut2) {
-        compute_magelec(i,j,eij,fmi,spj);
+        compute_magelec(ii,j,eij,fmi,spj);
       }
     }
-  
   }
-
 }
 
 /* ---------------------------------------------------------------------- */

src/SPIN/pair_spin_neel.cpp

@@ -330,7 +330,9 @@ void PairSpinNeel::compute(int eflag, int vflag)
 
 }
 
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   update the pair interactions fmi acting on the spin ii
+------------------------------------------------------------------------- */
 
 void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
 {
@@ -342,30 +344,54 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
   double xi[3], rij[3], eij[3];
   double spi[3], spj[3];
 
-  int i,j,jnum,itype,jtype;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i,j,jnum,itype,jtype,ntypes;
+  int k,locflag;
+  int *jlist,*numneigh,**firstneigh;
 
   double rsq, inorm;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
   
-  i = ilist[ii];
-  itype = type[i];
+  // check if interaction applies to type of ii
 
-  spi[0] = sp[i][0];
-  spi[1] = sp[i][1];
-  spi[2] = sp[i][2];
+  itype = type[ii];
+  ntypes = atom->ntypes;
+  locflag = 0;
+  k = 1;
+  while (k <= ntypes) {
+    if (k <= itype) {
+      if (setflag[k][itype] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else if (k > itype) {
+      if (setflag[itype][k] == 1) {
+	locflag =1;
+	break;
+      }
+      k++;
+    } else error->all(FLERR,"Wrong type number");
+  }
 
-  xi[0] = x[i][0];
-  xi[1] = x[i][1];
-  xi[2] = x[i][2];
+  // if interaction applies to type ii, 
+  // locflag = 1 and compute pair interaction
+
+  if (locflag == 1) {
+
+    spi[0] = sp[ii][0];
+    spi[1] = sp[ii][1];
+    spi[2] = sp[ii][2];
+
+    xi[0] = x[ii][0];
+    xi[1] = x[ii][1];
+    xi[2] = x[ii][2];
 
     eij[0] = eij[1] = eij[2] = 0.0;
 
-  jlist = firstneigh[i];
-  jnum = numneigh[i];
+    jlist = firstneigh[ii];
+    jnum = numneigh[ii];
 
     for (int jj = 0; jj < jnum; jj++) {
 
@@ -389,10 +415,10 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
       eij[2] = inorm*rij[2];
 
       if (rsq <= local_cut2) {
-      compute_neel(i,j,rsq,eij,fmi,spi,spj);
+        compute_neel(ii,j,rsq,eij,fmi,spi,spj);
+      }
     }
   }
-
 }
 
 /* ---------------------------------------------------------------------- */