Commit: 8253f95746f2a27a5a8fa034eba6e8a291c1aa5b - MolDS (git)

Commit MetaInfo

• Révision: 8253f95746f2a27a5a8fa034eba6e8a291c1aa5b (tree)
• l'heure: 2013-08-08 19:43:41
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

Factor out BFGS::CalcDisplacement. #31856

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1468 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/optimization/BFGS.cpp
• modified: src/optimization/BFGS.h

Modification

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -205,14 +205,8 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
          }
 
          //Calculate displacement (K_k at Eq. (15) in [SJTO_1983])
-         MallocerFreer::GetInstance()->Malloc(&matrixDisplacement, molecule.GetNumberAtoms(), CartesianType_end);
-         for(int i=0;i<molecule.GetNumberAtoms();i++){
-            const Atom*   atom = molecule.GetAtom(i);
-            const double* xyz  = atom->GetXyz();
-            for(int j=0;j<CartesianType_end;j++){
-               matrixDisplacement[i][j] = xyz[j] - matrixOldCoordinates[i][j];
-            }
-         }
+         this->CalcDisplacement(matrixDisplacement, matrixOldCoordinates, molecule);
+
          matrixForce = electronicStructure->GetForce(elecState);
          vectorForce = &matrixForce[0][0];
 
@@ -568,4 +562,18 @@ void BFGS::RollbackMolecularGeometry(MolDS_base::Molecule& molecule,
    }
    molecule.SetCanOutputLogs(tempCanOutputLogs);
 }
+
+void BFGS::CalcDisplacement(double      *      *& matrixDisplacement,
+                            double const* const*  matrixOldCoordinates,
+                            const MolDS_base::Molecule& molecule)const{
+   //Calculate displacement (K_k at Eq. (15) in [SJTO_1983])
+   MallocerFreer::GetInstance()->Malloc(&matrixDisplacement, molecule.GetNumberAtoms(), CartesianType_end);
+   for(int i=0;i<molecule.GetNumberAtoms();i++){
+      const Atom*   atom = molecule.GetAtom(i);
+      const double* xyz  = atom->GetXyz();
+      for(int j=0;j<CartesianType_end;j++){
+         matrixDisplacement[i][j] = xyz[j] - matrixOldCoordinates[i][j];
+      }
+   }
+}
 }

--- a/src/optimization/BFGS.h
+++ b/src/optimization/BFGS.h
@@ -56,6 +56,9 @@ protected:
                     double const* vectorForce,
                     const double maxNormStep,
                     const int dimension) const;
+   void CalcDisplacement(double      *      *& matrixDisplacement,
+                         double const* const*  matrixOldCoordinates,
+                         const MolDS_base::Molecule& molecule)const;
    void UpdateHessian(double**      matrixHessian,
                       const int     dimension,
                       double const* vectorForce,