Changeset 963310a for pcp/src

Timestamp:

Apr 21, 2008, 2:19:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2026d4

Parents:

5712cb

git-author:

Frederik Heber <heber@…> (04/18/08 14:02:54)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:23)

Message:

CalculateForce(): commented-stuff thrown out after FillDeltaCurrent...(), DoOutCurr only in uppermost level (now really)

File:

• pcp/src/run.c (modified) (3 diffs)

pcp/src/run.c

@@ -1121 +1121 @@
             if ((R->DoFullCurrent == 1) || ((R->DoFullCurrent == 2) && (CheckOrbitalOverlap(P) == 1))) { //test to check whether orbitals have mutual overlap and thus \\DeltaJ_{xc} must not be dropped
               R->DoFullCurrent = 1; // set to 1 if it was 2 but Check...() yielded necessity
-              debug(P,"Filling with Delta j ...");
+              //debug(P,"Filling with Delta j ...");
               FillDeltaCurrentDensity(P);
-            }// else
-              //debug(P,"There is no overlap between orbitals.");
-            //debug(P,"Filling with j ...");
-            //FillCurrentDensity(P);
+            }
           }
           SpeedMeasure(P, CurrDensTime, StopTimeDo);
@@ -1132 +1129 @@
           TestCurrent(P,1);
           TestCurrent(P,2);
-          if (F->DoOutCurr) {
-            debug(P,"OutputCurrentDensity");
+          if (F->DoOutCurr && R->Lev0->LevelNo == 0)  // only output in uppermost level)
             OutputCurrentDensity(P);
-          }
-          if (R->VectorPlane != -1) { 
-            debug(P,"PlotVectorPlane");
+          if (R->VectorPlane != -1)
             PlotVectorPlane(P,R->VectorPlane,R->VectorCut);
-          }
-          fprintf(stderr,"(%i) ECut [L%i] = %e Ht\n", P->Par.me, R->Lev0->LevelNo, pow(2*M_PI*M_PI/Lat->Volume*R->Lev0->TotalAllMaxG, 2./3.));
           CalculateMagneticSusceptibility(P);
           debug(P,"Normal calculation of shielding over R-space");
@@ -1153 +1145 @@
 
       if ((!I->StructOpt) && (!R->MaxOuterStep))  // print intermediate levels energy results if we don't do MD or StructOpt
-              EnergyOutput(P, 1);
+            EnergyOutput(P, 1);
       // next level
       ChangeToLevUp(P, &Stop);