Changeset 6df7db

Timestamp:

May 30, 2008, 9:06:35 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

9e831e

Parents:

08e223

Message:

StructOpts and Perturbation can now be combined, parsed src densities may be used with a different CommonWannier value (ChangeWannierCentres() is now externally callable)

StructOpt 1 with MaxOuterStep something and DoPerturbation 1 will now perform a structure optimization and subsequently the perturbation on the optimized structure. For this to work we needed a new enumerator ParseSrcDensities, which discerns between reading only occupied and all src densities. Thus, after the optimization is done, we read the written src densities and then immediately step on to to the perturbation minimisation.
This also allows for later perturbation with different CommonWannier values without re-minimisaition of occupied src densities.

File:

• pcp/src/run.c (modified) (4 diffs)

pcp/src/run.c

@@ -721 +721 @@
   struct Lattice *Lat = &P->Lat;
   struct Psis *Psi = &Lat->Psi;
+  struct Ions *I = &P->Ion;
   //struct FileData *F = &P->Files;
 //  int i;
@@ -745 +746 @@
   ResetBrent(P,Psi);
   *Stop = 0;
-  if (P->Call.ReadSrcFiles != DoNotParse) {
+  if ((P->Call.ReadSrcFiles != DoNotParse) && (!I->StructOpt)) {
     if (!ReadSrcPsiDensity(P,Occupied,1, R->LevSNo)) {  // if file for level exists and desired, read from file
       P->Call.ReadSrcFiles = DoNotParse; // -r was bogus, remove it, have to start anew
@@ -776 +777 @@
     EnergyOutput(P,0);
   } 
-  if ((P->Call.ReadSrcFiles != DoReadAllSrcDensities) && (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities)) {  // otherwise minimise oneself
+  if ((I->StructOpt) || ((P->Call.ReadSrcFiles != DoReadAllSrcDensities) && (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities))) {  // otherwise minimise oneself
     if(P->Call.out[LeaderOut]) fprintf(stderr,"(%i)Beginning minimisation of type %s ...\n", P->Par.me, R->MinimisationName[Occupied]);
     while (*Stop != 1) {  // loop testing condition over all Psis
@@ -1086 +1087 @@
       MinimiseOccupied(P, &Stop, &SuperStop);
       if (!I->StructOpt) {
-        if (((P->Call.ReadSrcFiles != DoReadAllSrcDensities) || (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities)) || (!ParseWannierFile(P))) { // only localize and store if they have just been minimised (hence don't come solely from file), otherwise read stored values from file (if possible)
+        if (((P->Call.ReadSrcFiles != DoReadAllSrcDensities) && (P->Call.ReadSrcFiles != DoReadOccupiedSrcDensities)) || (!ParseWannierFile(P))) { // only localize and store if they have just been minimised (hence don't come solely from file), otherwise read stored values from file (if possible)
           SpeedMeasure(P, WannierTime, StartTimeDo);
           ComputeMLWF(P);   // localization of orbitals
           SpeedMeasure(P, WannierTime, StopTimeDo);
-          OutputVisSrcFiles(P, Occupied); // rewrite now localized orbitals
     //      if (!TestReadnWriteSrcDensity(P,Occupied))
     //        Error(SomeError,"TestReadnWriteSrcDensity failed!");
         }
-      
+        // join Wannier orbital to groups with common centres under certain conditions
+        //debug (P,"Changing Wannier Centres according to CommonWannier");
+        ChangeWannierCentres(P); 
+        OutputVisSrcFiles(P, Occupied); // rewrite now localized orbitals
+        
+
 //      // plot psi cuts
 //      for (i=0; i < Psi->MaxPsiOfType; i++)  // go through all wave functions (here without the extra ones for each process)