--- branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp	2012/06/21 19:26:46	1760
+++ branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp	2013/02/20 15:39:39	1850
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -56,20 +56,17 @@ namespace OpenMD{
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
     potVec pot = curSnapshot->getLongRangePotentials();
     potVec exPot = curSnapshot->getExcludedPotentials();  
-    cerr << "val p= " <<   pot[ELECTROSTATIC_FAMILY] << "\n";
-    cerr << "val e= " << exPot[ELECTROSTATIC_FAMILY] << "\n";
   
     return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
   }
   
   void FluctuatingChargeObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) {
-    int shakeStatus;
     
     setCoor(x);     
     
     forceMan_->calcForces(); 
     fqConstraints_->applyConstraints();
-    cerr << "grad\n";
+
     getGrad(grad);      
   }
   
@@ -86,8 +83,6 @@ namespace OpenMD{
     Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
     potVec pot = curSnapshot->getLongRangePotentials();
     potVec exPot = curSnapshot->getExcludedPotentials();    
-    cerr << "vang p= " <<   pot[ELECTROSTATIC_FAMILY] << "\n";
-    cerr << "vang e= " << exPot[ELECTROSTATIC_FAMILY] << "\n";
 
     return pot[ELECTROSTATIC_FAMILY] + exPot[ELECTROSTATIC_FAMILY];
   }
@@ -106,7 +101,6 @@ namespace OpenMD{
            atom = mol->nextFluctuatingCharge(j)) {
        
         atom->setFlucQPos(x[index++]);
-        cerr << "setting charge = " << x[index -1] << "\n";
       }
     }    
   }
@@ -125,8 +119,7 @@ namespace OpenMD{
       for (atom = mol->beginFluctuatingCharge(j); atom != NULL;
            atom = mol->nextFluctuatingCharge(j)) {
 
-        grad[index++] = atom->getFlucQFrc();
-        cerr << "getting grad = " << grad[index -1] << "\n";
+        grad[index++] = -atom->getFlucQFrc();
       }
     }
   }