Changeset 6c8ee7 for pcp

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

b70503

Parents:

f2ce71c

git-author:

Frederik Heber <heber@…> (04/18/08 15:28:22)

git-committer:

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

Message:

CalculateXCEnergyNoRT(): some comment-out lines added (todo with GradientDensity)

File:

• pcp/src/excor.c (modified) (6 diffs)

pcp/src/excor.c

@@ -518 +518 @@
     break;
   case SpinDouble:
-    res = /*EC->fac1213**/VCR_unpol;
+    res = VCR_unpol; /*EC->fac1213**/
     break;
   }
@@ -735 +735 @@
   struct ExCor *EC = &P->ExCo;
   double SumEc = 0;
+  //double SumEx_GC = 0.; // Gradient correction part according to Becke '92
   double rs, p = 0.0, pUp = 0.0, pDown = 0.0, zeta, rsUp, rsDown, SumEx=0.0;
   double Factor = R->XCEnergyFactor/Lev0->MaxN;
+  //double Dp, DpUp, DpDown;
   int i;
   
@@ -742 +744 @@
     // put (corecorrected) densities in p, pUp, pDown  
     p = Dens->DensityArray[TotalDensity][i];
+    //Dp = DensityGradient(Dens->DensityArray[TotalDensity], i, Lev0, Lat);
     if (R->CurrentMin > UnOccupied)
     if (PP->corecorr == CoreCorrected)
       p += Dens->DensityArray[CoreWaveDensity][i];
     switch (Psi->PsiST) {
+    default:
     case SpinDouble:
       pUp = 0.5*p; 
       pDown = 0.5*p;
+      //DpUp = 0.5*Dp; 
+      //DpDown = 0.5*Dp;
       break;
     case SpinUp:  
@@ -754 +760 @@
       pUp = Dens->DensityArray[TotalUpDensity][i];
       pDown = Dens->DensityArray[TotalDownDensity][i];
+      //DpUp = DensityGradient(Dens->DensityArray[TotalUpDensity], i, Lev0, Lat);
+      //DpDown = DensityGradient(Dens->DensityArray[TotalDownDensity], i, Lev0, Lat);
       if (PP->corecorr == CoreCorrected) {
                                 pUp += 0.5*Dens->DensityArray[CoreWaveDensity][i];
@@ -759 +767 @@
       }
       break;
-    default:
-      ;
     }
     // set all to zero if one of them is negative
@@ -776 +782 @@
     zeta = CalcZeta(EC,pUp,pDown);
     SumEc += CalcSECr(EC, rs, zeta, p);
+    //SumEx_GC += CalcSE_GC(EC, pUp, DpUp);
+    //SumEx_GC += CalcSE_GC(EC, pDown, DpDown);
   }
   E->AllLocalDensityEnergy[CorrelationEnergy] = Factor*SumEc;
-  E->AllLocalDensityEnergy[ExchangeEnergy] = Factor*SumEx;
+  E->AllLocalDensityEnergy[ExchangeEnergy] = Factor*(SumEx); // - SumEx_GC);
 }