Changeset fdc567

Timestamp:

Oct 10, 2016, 12:34:32 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPartialCharges

Children:

eb40e3

Parents:

213f9d

Message:

Extracted PartialNucleiChargeFitter::calculateResiduum().

Location:

src/Potentials

Files:

• PartialNucleiChargeFitter.cpp (modified) (2 diffs)
• PartialNucleiChargeFitter.hpp (modified) (1 diff)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -305 +305 @@
 }
 
+VectorContent PartialNucleiChargeFitter::calculateResiduum()
+{
+  // need to reconstruct matrix as it was overwritten by SVD
+  if (PotentialFromCharges == NULL)
+    constructMatrix();
+
+  // calculate residual vector
+  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+
+  return residuum;
+}
+
 double PartialNucleiChargeFitter::operator()()
 {
@@ -327 +339 @@
   LOG(2, "DEBUG: Norm of right-hand side is " << SampledPotential.Norm());
 
-  // need to reconstruct matrix as it was overwritten by SVD
-  constructMatrix();
-
-  // calculate residual vector
-  VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
+  // calculate residuum (force matrix reconstruction)
+  delete PotentialFromCharges;
+  VectorContent residuum = calculateResiduum();
 
 #ifndef NDEBUG

src/Potentials/PartialNucleiChargeFitter.hpp

@@ -105 +105 @@
    charges_t getSolutionAsCharges_t() const;
 
+   /** Helper function to construct the discretized Coulomb operator for the
+    * nuclei charges.
+    *
+    */
    void writeMatrix();
+
+   /** Setter for solution as charges_t
+    *
+    * \param _charges solution vector x as type charges_t
+    */
+   void setCharges(const charges_t &_charges) const;
+
+   /** Calculates the residuum for the currently set charges.
+    *
+    * \return residual for every charge
+    */
+   VectorContent calculateResiduum();
 
 private: