Changeset fdbf0c

Timestamp:

Sep 11, 2008, 1:27:26 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

5a78f5, c99adf

Parents:

4917ddd

Message:

pcp now only performs the wannier minimisation in the non-perturbative case only if explicitely s
tated in the config file: DoWannier

Location:

pcp/src

Files:

• init.c (modified) (1 diff)
• run.c (modified) (2 diffs)
• run.h (modified) (1 diff)

pcp/src/init.c

@@ -1587 +1587 @@
   if (R->UseAddGramSch > 2) R->UseAddGramSch = 2;
   if(P->Call.out[ReadOut]) fprintf(stderr,"(%i)UseAddGramSch = %i\n",me,R->UseAddGramSch);
+  if(!ParseForParameter(P->Call.out[ReadOut],file,"DoWannier", 0, 1, 1, int_type, &R->DoWannier, 1, optional)) {
+    R->DoWannier = 0;
+  } else {
+    if (R->DoWannier < 0) R->DoWannier = 0;
+    if (R->DoWannier > 1) R->DoWannier = 1;
+  }
   if(!ParseForParameter(P->Call.out[ReadOut],file,"CommonWannier", 0, 1, 1, int_type, &R->CommonWannier, 1, optional)) {
     R->CommonWannier = 0;

pcp/src/run.c

@@ -1091 +1091 @@
       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 (((R->DoPerturbation) || (R->DoWannier)) && (((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
@@ -1100 +1100 @@
         // join Wannier orbital to groups with common centres under certain conditions
         //debug (P,"Changing Wannier Centres according to CommonWannier");
-        ChangeWannierCentres(P); 
+        if (R->DoPerturbation)
+          ChangeWannierCentres(P); 
         OutputVisSrcFiles(P, Occupied); // rewrite now localized orbitals
         

pcp/src/run.h

@@ -67 +67 @@
   int DoFullCurrent;              //!< whether in current density \f$\Delta j_k(r')\f$ is always (1), never (0) or when needed (2) calculated and added
   int DoPerturbation;             //!< States whether an external magnetic field is applied and perturbed wave functions, energies and derivated currents shall be calculated
+  int DoWannier;                  //!< States in the non-perturbation case whether we still have to calculate wannier functions (1) or not (0)
   int CommonWannier;               //!< Defines whether the same Wannier centre for all orbitals (1), individual (0) or combined ones in regard to spread (2) shall be used
   int VectorPlane;                //!< output current vector plane perpendicular to this axis (0,1,2, -1=don't)