Changeset 8ea7f8

Timestamp:

Apr 21, 2008, 2:19:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

02ba60

Parents:

3ff846

git-author:

Frederik Heber <heber@…> (04/18/08 13:38:10)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:23)

Message:

UpdateToNewWaves(): No extra calcs for UnOccupied or DoPerturbation

File:

• pcp/src/run.c (modified) (3 diffs)

pcp/src/run.c ¶

@@ -470 +470 @@
   struct Psis *Psi = &Lat->Psi;
   struct Energy *E = Lat->E;
-  int i,type;
+  int i;//,type;
   R->OldActualLocalPsiNo = R->ActualLocalPsiNo = 0;
   //if (isnan((double)R->LevS->LPsi->LocalPsi[R->OldActualLocalPsiNo][0].re)) { fprintf(stderr,"(%i) WARNING in UpdateGramSchActualPsiNo(): LPsi->LocalPsi[%i]_[%i] = NaN!\n", P->Par.me, R->OldActualLocalPsiNo, 0); Error(SomeError, "NaN-Fehler!"); }
@@ -492 +492 @@
   CalculateEwald(P, 0);
   EnergyAllReduce(P);
-  if (R->DoUnOccupied) {
+/*  if (R->DoUnOccupied) {
           SetCurrentMinState(P,UnOccupied);
-          InitPsiEnergyCalculation(P,UnOccupied); /* STANDARTLEVEL */
-          CalculateGapEnergy(P); /* STANDARTLEVEL */    
+          InitPsiEnergyCalculation(P,UnOccupied); 
+          CalculateGapEnergy(P);        
           EnergyAllReduce(P);
   }
@@ -501 +501 @@
     for(type=Perturbed_P0;type <=Perturbed_RxP2;type++) {
       SetCurrentMinState(P,type);
-      InitPerturbedEnergyCalculation(P,1); /* STANDARTLEVEL */
+      InitPerturbedEnergyCalculation(P,1);
       EnergyAllReduce(P);
     }
-  SetCurrentMinState(P,Occupied);
+  SetCurrentMinState(P,Occupied);*/
   E->TotalEnergyOuter[0] = E->TotalEnergy[0];
   EnergyOutput(P,0);