Changeset 48cbc9 for pcp/src

Timestamp:

Apr 21, 2008, 3:37:30 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

1ce31f

Parents:

e24bbb

Message:

OutputVisIons(): Free() instead of free(), OutputVisAllOrbital(): second MeOutVis-check is unnecessary

File:

• pcp/src/output.c (modified) (2 diffs)

pcp/src/output.c ¶

@@ -1458 +1458 @@
     fclose(IonsDx);
   }
-  free(datnamef);
-  free(datnameZ);
-  free(posname);
+  Free(datnamef, "OutVisIons: datnamef");
+  Free(datnameZ, "OutVisIons: datnameZ");
+  Free(posname, "OutVisIons: posname");
   // open IonForces, IonZ and IonPosition file, write forces respectively positions for each ion of each type, close them
   if (OpenFileNo(P, &IonsDataF, suffixionfor, F->OutVisStep, "wb",P->Call.out[ReadOut])) {
@@ -1623 +1623 @@
       } // LPsiDatA is now set to the coefficients of OnePsi either stored or MPI_Received
 
-      if (P->Files.MeOutVis) {
-        P->Files.OutputPosType[P->Files.OutVisStep] = P->Lat.RT.ActualUse;
-        // recalculate density for the specific wave function ...
-        CalculateOneDensityR(Lat, LevS, Dens0, LPsiDatA, Dens0->DensityArray[ActualDensity], R->FactorDensityR, 0);
-        // ... and output (wherein ActualDensity is used instead of TotalDensity)
-        //OutputVis(P);
-        CreateDensityOutputGeneral(P, P->Par.me_comm_ST_Psi);
-        OutVisDensity(P, Dens0->DensityArray[ActualDensity]);
-        OutVisIons(P);
-        if(P->Call.out[NormalOut]) fprintf(stderr,"(%i) Written OutVisStep %i to disk\n", P->Par.me, P->Files.OutVisStep);
-        P->Files.OutVisStep+=increment;
-        P->Files.OutputPosType[P->Files.OutVisStep] = P->Lat.RT.ActualUse;  
-      }
+      P->Files.OutputPosType[P->Files.OutVisStep] = P->Lat.RT.ActualUse;
+      // recalculate density for the specific wave function ...
+      CalculateOneDensityR(Lat, LevS, Dens0, LPsiDatA, Dens0->DensityArray[ActualDensity], R->FactorDensityR, 0);
+      // ... and output (wherein ActualDensity is used instead of TotalDensity)
+      //OutputVis(P);
+      CreateDensityOutputGeneral(P, P->Par.me_comm_ST_Psi);
+      OutVisDensity(P, Dens0->DensityArray[ActualDensity]);
+      OutVisIons(P);
+      if(P->Call.out[NormalOut]) fprintf(stderr,"(%i) Written OutVisStep %i to disk\n", P->Par.me, P->Files.OutVisStep);
+      P->Files.OutVisStep+=increment;
+      P->Files.OutputPosType[P->Files.OutVisStep] = P->Lat.RT.ActualUse;  
     }
   }