Changeset fdbf0c for pcp/src/run.c

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

File:

• pcp/src/run.c (modified) (2 diffs)

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