Changeset e6a2ef for src/Potentials/PartialNucleiChargeFitter.hpp

Timestamp:

Mar 24, 2017, 10:12:23 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError

Children:

fa2c89

Parents:

a3d08c

git-author:

Frederik Heber <heber@…> (10/10/16 12:34:32)

git-committer:

Frederik Heber <heber@…> (03/24/17 10:12:23)

Message:

Extracted PartialNucleiChargeFitter::calculateResiduum().

File:

• src/Potentials/PartialNucleiChargeFitter.hpp (modified) (2 diffs)

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
+    * \return false - if charges does not match in size with internal positions
+    */
+   bool setCharges(const charges_t &_charges);
+
+   /** Calculates the residuum for the currently set charges.
+    *
+    * \return residual for every charge
+    */
+   VectorContent calculateResiduum();
 
 private:
@@ -132 +149 @@
        const Vector &grid_position) const;
 
+   /** Helper function to allocate memory for charges.
+    *
+    * \param _size size to allocate
+    */
+   void prepareCharges(const size_t _size);
+
 private:
    //!> grid dimensions per axis for internal use