Changeset f7754e for pcp

Timestamp:

Apr 21, 2008, 2:19:24 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

7853f74

Parents:

b70503

git-author:

Frederik Heber <heber@…> (04/18/08 15:31:06)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:24)

Message:

CalculateXCPotentialNoRT(): lots of commented-out lines added

File:

• pcp/src/excor.c (modified) (4 diffs)

pcp/src/excor.c

@@ -956 +956 @@
         i = nz*NUpz+Nz*NUpz*(ny*NUpy+Ny*NUpy*nx*NUpx);
         p = Dens->DensityArray[TotalDensity][i];
+        //if (isnan(p)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): p_%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
         if (PP->corecorr == CoreCorrected)
           p += Dens->DensityArray[CoreWaveDensity][i];
@@ -975 +976 @@
           ;
         }
+        //if (isnan(pUp)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): pUp_%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
+        //if (isnan(pDown)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): pDown_%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
         if ((p < 0) || (pUp < 0) || (pDown < 0)) {
           p = 0; 
@@ -996 +999 @@
         rsC = Calcrs(EC,p);
         zeta = CalcZeta(EC,pUp,pDown);
+        //if (isnan(rsC)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): rsC%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
+        //if (isnan(zeta)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): zeta%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
         switch (R->CurrentMin) {
           case UnOccupied:  // here epsilon appears instead of the potential in the integrand due to different variation
-            tmp = CalcSEXr(EC,Calcrs(EC, pUp),Calcrs(EC, pDown),pUp,pDown)/p;
-            //if (isnan(tmp)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): tmp_%i un= NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
+            tmp = CalcSEXr(EC,Calcrs(EC, pUp),Calcrs(EC, pDown),pUp,pDown);     // \todo ../p was here before test!
+            //if (isnan(tmp)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): tmp_%i = NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
             tmp += CalcSECr(EC, rsX,zeta, 1);  
-            //if (isnan(tmp)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): tmp_%i un+= NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
+            //if (isnan(tmp)) { fprintf(stderr,"WARNGING: CalculateXCPotentialNoRT(): tmp_%i += NaN!\n", i); Error(SomeError, "NaN-Fehler!"); }
             break;
           default:
@@ -1037 +1042 @@
   struct Density *Dens = Lev0->Dens;
   struct ExCor *EC = &P->ExCo;
-  double SumExc = 0;
+  double SumExc = 0.;
   double rsX=0.0, rsC, p = 0.0, pUp = 0.0, pDown = 0.0, zeta;
   double Factor = R->XCEnergyFactor/Lev0->MaxN;