Changeset 9c02a8

Timestamp:

Oct 10, 2016, 9:34:57 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPartialCharges

Children:

4933e4

Parents:

9bb6e3

Message:

tempcommit: Merge with eaf08f2d

File:

• src/Actions/PotentialAction/FitFragmentPartialChargesAction.cpp (modified) (2 diffs)

src/Actions/PotentialAction/FitFragmentPartialChargesAction.cpp

@@ -662 +662 @@
       // set up matrix and calculate residual
       PartialNucleiChargeFitter fitter(fullpotential, fullpositions, params.radius.get());
+      VectorContent potential_norm = fitter.calculateResiduum();
       if (!fitter.setCharges(fullcharges)) {
         ELOG(1, "fullcharges and fullpositions do not coincide in size, internal error.");
@@ -668 +669 @@
       VectorContent residuum = fitter.calculateResiduum();
 
-      LOG(1, "INFO: At order " << i+1 << " we have an error of " << residuum.Norm());
+      LOG(1, "INFO: At order " << i+1 << " we have an error of " << residuum.Norm()
+          << " against the potential norm of " << potential_norm.Norm());
     }
   }