Changeset 3ff846 for pcp/src

Timestamp:

Apr 21, 2008, 2:17:47 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8ea7f8

Parents:

7b1792

git-author:

Frederik Heber <heber@…> (04/18/08 13:36:10)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:17:47)

Message:

UpdateActualPsiNo(): git-amend because of false commit

"UpdateActualPsiNo(): no more discerning of various R->CurrentMin for subsequent GramSch()" was breaking the minimisation and enforced using ortho_normalized_ wave functions also in MinimisePerturbed() with untested consequences. Hence, I used git commit --amend after undoing the change.

File:

• pcp/src/run.c (modified) (2 diffs)

pcp/src/run.c

@@ -147 +147 @@
   
   R->OldActualLocalPsiNo = R->ActualLocalPsiNo = 0;
+        R->UseForcesFile = 0;
   R->UseOldPsi = 1;
   R->MinStep = 0;
@@ -290 +291 @@
       SetGramSchOldActualPsi(P, &P->Lat.Psi, NotOrthogonal); 
     SpeedMeasure(P, GramSchTime, StartTimeDo);
-    if (R->CurrentMin <= UnOccupied)
-      GramSch(P, R->LevS, &P->Lat.Psi, Orthonormalize);
-    else
-      GramSch(P, R->LevS, &P->Lat.Psi, Orthogonalize); //Orthogonalize
+    //OrthogonalizePsis(P);
+    GramSch(P, R->LevS, &P->Lat.Psi, Orthonormalize);
     SpeedMeasure(P, GramSchTime, StopTimeDo);  
   }