Changeset 53b5b6 for pcp

Timestamp:

Apr 22, 2008, 8:56:11 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

ce81a3a

Parents:

88e890

Message:

CalculateForce(): ParseIonForce() commented back in, fprintf commented in

File:

• pcp/src/run.c (modified) (3 diffs)

pcp/src/run.c

@@ -1169 +1169 @@
   if (P->Call.ForcesFile != NULL) { // if we parse forces from file, values are written over (in case of DoOutVis)
     fprintf(stderr, "Parsing Forces from file.\n");
-    //ParseIonForce(P); 
+    ParseIonForce(P); 
     //CalculateIonForce(P);
   }
@@ -1178 +1178 @@
     OutputVisAllOrbital(P,0,1,Occupied);
   }
-
   //OutputNorm(P);
   //fprintf(stderr,"(%i) DoubleG: %p, CArray[22]: %p, OldLocalPsi: %p\n", P->Par.me, R->LevS->DoubleG, R->Lev0->Dens->DensityCArray[22], R->LevS->LPsi->OldLocalPsi);
@@ -1428 +1427 @@
       if (P->Par.me == 0) fprintf (stderr,"(%i) converged to minimum at\n", P->Par.me);
 
-    //if (P->Call.out[NormalOut]) fprintf(stderr,"(%i) Commencing '%s' step %i ... \n",P->Par.me, gsl_multimin_fdfminimizer_name(s), P->R.StructOptStep);
+    if (P->Call.out[NormalOut]) fprintf(stderr,"(%i) Commencing '%s' step %i ... \n",P->Par.me, gsl_multimin_fdfminimizer_name(s), P->R.StructOptStep);
     if ((P->Call.out[NormalOut]) && (P->Par.me == 0)) fprintf (stderr, "(%i) %5d %10.5f\n", P->Par.me, (int)iter, s->f);
     //gsl_vector_fprintf(stderr, s->dx, "%lg");