Changeset fdc567 for src/Potentials/PartialNucleiChargeFitter.hpp

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().

File:

• src/Potentials/PartialNucleiChargeFitter.hpp (modified) (1 diff)

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: