Changeset 7e294d for pcp/src

Timestamp:

Apr 22, 2008, 9:22:59 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2399875

Parents:

9a9fee9

Message:

InitPerturbedEnergyCalculation() and UpdatePerturbedEnergyCalculation() don't need to call CalculateNonLocalEnergyNoRT()

CalculateNonLocalEnergyNoRT() commented out in both functions

File:

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

pcp/src/perturbed.c

@@ -111 +111 @@
   struct Lattice *Lat = &P->Lat;
   struct Psis *Psi = &Lat->Psi;
-  int type;
+  int type, flag = 0;//,i;
   
   for (type=Perturbed_P0;type<=Perturbed_RxP2;type++) {  // go through each perturbation group separately //
@@ -119 +119 @@
     R->PsiStep = R->MaxPsiStep; // reset in-Psi-minimisation-counter, so that we really advance to the next wave function
     UpdateActualPsiNo(P, type); // step on to next perturbed one
+
     if(P->Call.out[MinOut]) fprintf(stderr, "(%i) Re-initializing perturbed psi array for type %s ", P->Par.me, R->MinimisationName[type]);
-    if (P->Call.ReadSrcFiles && ReadSrcPsiDensity(P,type,1, R->LevS->LevelNo)) {
+    if (P->Call.ReadSrcFiles && (flag = ReadSrcPsiDensity(P,type,1, R->LevS->LevelNo))) {// in flag store whether stored Psis are readible or not
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       if(P->Call.out[MinOut]) fprintf(stderr,"from source file of recent calculation\n");
@@ -135 +136 @@
       SpeedMeasure(P, InitSimTime, StopTimeDo);  
     }
-    if (P->Call.ReadSrcFiles != 1) {
+    if ((P->Call.ReadSrcFiles != 1) || (!flag)) {  // read and don't minimise only if SrcPsi were parsable!
       SpeedMeasure(P, InitSimTime, StartTimeDo);  
       ResetGramSchTagType(P, Psi, type, NotOrthogonal); // perturbed now shall be orthonormalized
-      if (P->Call.ReadSrcFiles != 2) {
+      if ((P->Call.ReadSrcFiles != 2) || (!flag)) {
         if (R->LevSNo == Lat->MaxLevel-1) { // is it the starting level? (see InitRunLevel())
           if(P->Call.out[MinOut]) fprintf(stderr, "randomly.\n");
@@ -256 +257 @@
   for (p=Lat->Psi.TypeStartIndex[state]; p < Lat->Psi.TypeStartIndex[state+1]; p++) {
     //if (p < 0 || p >= Lat->Psi.LocalNo) Error(SomeError,"InitPerturbedEnergyCalculation: p out of range");
-    CalculateNonLocalEnergyNoRT(P, p); // recalculating non-local form factors which are coefficient dependent!
+    //CalculateNonLocalEnergyNoRT(P, p); // recalculating non-local form factors which are coefficient dependent!
     CalculatePsiEnergy(P,p,1);
     CalculatePerturbedEnergy(P, p, 0, first);
@@ -294 +295 @@
   if (p != p_old) {
     //if (p_old < 0 || p_old >= Lat->Psi.LocalNo) Error(SomeError,"UpdatePerturbedEnergyCalculation: p_old out of range");
-    CalculateNonLocalEnergyNoRT(P, p_old);
+    //CalculateNonLocalEnergyNoRT(P, p_old);
     CalculatePsiEnergy(P,p_old,0);
     CalculatePerturbedEnergy(P, p_old, 0, 0);
@@ -301 +302 @@
   //if (p < 0 || p >= Lat->Psi.LocalNo) Error(SomeError,"InitPerturbedEnergyCalculation: p out of range");
   // recalculating non-local form factors which are coefficient dependent!
-  CalculateNonLocalEnergyNoRT(P,p);
+  //CalculateNonLocalEnergyNoRT(P,p);
   CalculatePsiEnergy(P,p,0);
   CalculatePerturbedEnergy(P, p, 1, 0);