Changeset 36f85c

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

e6a122

Parents:

774ae8

git-author:

Frederik Heber <heber@…> (04/18/08 15:23:27)

git-committer:

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

Message:

added some comment-out fprintf lines to CalculateGapEnergy()

File:

• pcp/src/energy.c (modified) (9 diffs)

pcp/src/energy.c

@@ -410 +410 @@
   SetArrayToDouble0((double *)HG,2*Dens->TotalSize);
 
+  //if (isnan(HG[0].re)) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): HG[%i]_%i = NaN!\n", 0, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
   SpeedMeasure(P, GapTime, StartTimeDo);
   // === Calculate exchange and correlation energy ===
@@ -415 +416 @@
     // put (corecorrected) densities in p, pUp, pDown  
     p = Dens->DensityArray[TotalDensity][i];
+    //if (isnan(p)) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): Dens->DensityArray[TotalUpDensity][%i]_%i = NaN!\n", i, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
     switch (Psi->PsiST) {
     case SpinDouble:
@@ -459 +461 @@
       c_im(vp) += (c_im(I->I[it].SFactor[0])*PP->phi_ps_loc[it][0]);
     }
+    //if (isnan(c_re(Dens->DensityCArray[GapDensity][Index]))) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): Dens->DensityArray[GapDensity][%i]_%i.re = NaN!\n", Index, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
     SumEPS += (c_re(Dens->DensityCArray[GapDensity][Index])*c_re(vp) +
          c_im(Dens->DensityCArray[GapDensity][Index])*c_im(vp))*R->HGcFactor; 
@@ -476 +479 @@
       c_im(rp) += (c_im(I->I[it].SFactor[g])*PP->FacGauss[it][g]);
     }
+    //if (isnan(c_re(Dens->DensityCArray[TotalDensity][Index]))) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): Dens->DensityArray[TotalDensity][%i]_%i.re = NaN!\n", Index, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
     c_re(rhog) = c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_re(rp);
     c_im(rhog) = c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_im(rp);
     c_re(rhoe) = c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
     c_im(rhoe) = c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
+    //if (isnan(c_re(Dens->DensityCArray[GapDensity][Index]))) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): Dens->DensityArray[GapDensity][%i]_%i.re = NaN!\n", Index, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
     c_re(rhoe_gap) = c_re(Dens->DensityCArray[GapDensity][Index])*R->HGcFactor;
     c_im(rhoe_gap) = c_im(Dens->DensityCArray[GapDensity][Index])*R->HGcFactor;
@@ -486 +491 @@
     c_re(HG[Index]) = c_re(vp) + Fac * (c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_re(rp));
     c_im(HG[Index]) = c_im(vp) + Fac * (c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_im(rp));
+    //if (isnan(c_re(HG[Index]))) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): HG[%i]_%i.re = NaN!\n", Index, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
+    //if (isnan(c_im(HG[Index]))) { fprintf(stderr,"WARNGING: CalculateGapEnergy(): HG[%i]_%i.im = NaN!\n", Index, R->ActualLocalPsiNo); Error(SomeError, "NaN-Fehler!"); }
     /*if (P->first) */
     //SumEG += Fac*(c_re(rp)*c_re(rp)+c_im(rp)*c_im(rp));             // Coulomb energy
@@ -507 +514 @@
   
   // === Calculate Gradient ===
+  //if (isnan(P->R.LevS->LPsi->LocalPsi[P->R.ActualLocalPsiNo][0].re)) { fprintf(stderr,"(%i) WARNING in CalculateGapEnergy(): ActualLocalPsi_%i[%i] = NaN!\n", P->Par.me, P->R.ActualLocalPsiNo, 0); Error(SomeError, "NaN-Fehler!"); }
   CalculateGradientNoRT(P, 
       LevS->LPsi->LocalPsi[R->ActualLocalPsiNo], 
@@ -515 +523 @@
       P->Grad.GradientArray[OldActualGradient],  
       P->Grad.GradientArray[HcGradient]);
+  //if (isnan(P->Grad.GradientArray[ActualGradient][0].re)) { fprintf(stderr,"(%i) WARNING in CalculateGapEnergy(): ActualGradient_%i[%i] = NaN!\n", P->Par.me, P->R.ActualLocalPsiNo, 0); Error(SomeError, "NaN-Fehler!"); }
 }
 
@@ -713 +722 @@
         fprintf(convergence,"%e\t%e\t%i\t%i\t%i\t%i\t%e\t%e\t%e\t%e\t%e\t%e\t%e\t%e\t%e\t%e\t",     
           Lat->ECut,
-          Lat->RealBasisQ[0], LevS->TotalAllMaxG, Lev0->Plan0.plan->N[0], Lev0->Plan0.plan->N[1], Lev0->Plan0.plan->N[2],      
+          sqrt(Lat->RealBasisSQ[0]), LevS->TotalAllMaxG, Lev0->Plan0.plan->N[0], Lev0->Plan0.plan->N[1], Lev0->Plan0.plan->N[2],      
           I->I[0].chi[0+0*NDIM], I->I[0].chi[1+1*NDIM], I->I[0].chi[2+2*NDIM], 
           Lat->Energy[Perturbed_P0].TotalEnergy[0], Lat->Energy[Perturbed_P1].TotalEnergy[0], Lat->Energy[Perturbed_P2].TotalEnergy[0], 
@@ -742 +751 @@
         fprintf(convergence,"%e\t%e\t%i\t%i\t%i\t%i\t%e\t%e\t%i\t%e\n",     
           Lat->ECut,
-          Lat->RealBasisQ[0], LevS->TotalAllMaxG, Lev0->Plan0.plan->N[0], Lev0->Plan0.plan->N[1], Lev0->Plan0.plan->N[2],      
+          sqrt(Lat->RealBasisSQ[0]), LevS->TotalAllMaxG, Lev0->Plan0.plan->N[0], Lev0->Plan0.plan->N[1], Lev0->Plan0.plan->N[2],      
           Lat->Energy[Occupied].TotalEnergy[0],
           Lat->Volume, Lev0->Plan0.plan->N[0]*Lev0->Plan0.plan->N[1]*Lev0->Plan0.plan->N[2],