Commit: 491f2638fae54e9c4a81ad9bb49c7a2bacc03d59 - MolDS (git)

Commit MetaInfo

• Revisión: 491f2638fae54e9c4a81ad9bb49c7a2bacc03d59 (tree)
• Tiempo: 2012-06-03 15:31:34
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Rename Cndo2::FreeDiatomicOverlapDeriTemps to Cndo2::FreeDiatomicOverlapFirstDeriTemps. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@692 1136aad2-a195-0410-b898-f5ea1d11b9d8

Cambiar Resumen

• modified: src/cndo/Cndo2.cpp
• modified: src/cndo/Cndo2.h

Diferencia incremental

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -3423,23 +3423,23 @@ void Cndo2::CalcDiatomicOverlapFirstDerivative(double*** overlapFirstDeri,
       }
    }
    catch(MolDSException ex){
-      this->FreeDiatomicOverlapDeriTemps(&diatomicOverlap,
-                                         &rotatingMatrix,
-                                         &diaOverlapDeriR,
-                                         &rotMatFirstDerivatives);
+      this->FreeDiatomicOverlapFirstDeriTemps(&diatomicOverlap,
+                                              &rotatingMatrix,
+                                              &diaOverlapDeriR,
+                                              &rotMatFirstDerivatives);
       throw ex;
    }
    // free
-   this->FreeDiatomicOverlapDeriTemps(&diatomicOverlap,
-                                      &rotatingMatrix,
-                                      &diaOverlapDeriR,
-                                      &rotMatFirstDerivatives);
+   this->FreeDiatomicOverlapFirstDeriTemps(&diatomicOverlap,
+                                           &rotatingMatrix,
+                                           &diaOverlapDeriR,
+                                           &rotMatFirstDerivatives);
 }
 
-void Cndo2::FreeDiatomicOverlapDeriTemps(double*** diatomicOverlap, 
-                                         double*** rotatingMatrix,
-                                         double*** diaOverlapDeriR,
-                                         double**** rotMatFirstDerivatives) const{
+void Cndo2::FreeDiatomicOverlapFirstDeriTemps(double*** diatomicOverlap, 
+                                              double*** rotatingMatrix,
+                                              double*** diaOverlapDeriR,
+                                              double**** rotMatFirstDerivatives) const{
    MallocerFreer::GetInstance()->Free<double>(diatomicOverlap, OrbitalType_end, OrbitalType_end);
    MallocerFreer::GetInstance()->Free<double>(rotatingMatrix, OrbitalType_end, OrbitalType_end);
    MallocerFreer::GetInstance()->Free<double>(diaOverlapDeriR, OrbitalType_end, OrbitalType_end);

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -166,10 +166,10 @@ protected:
    void CalcDiatomicOverlapFirstDerivative(double*** overlapFirstDeri, 
                                            const MolDS_base_atoms::Atom& atomA, 
                                            const MolDS_base_atoms::Atom& atomB) const;
-   void FreeDiatomicOverlapDeriTemps(double*** diatomicOverlap, 
-                                     double*** rotatingMatrix,
-                                     double*** diaOverlapDeriR,
-                                     double**** rotMatFirstDerivatives) const;
+   void FreeDiatomicOverlapFirstDeriTemps(double*** diatomicOverlap, 
+                                          double*** rotatingMatrix,
+                                          double*** diaOverlapDeriR,
+                                          double**** rotMatFirstDerivatives) const;
    virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, 
                                               const MolDS_base::Molecule& molecule, 
                                               double const* const* fockMatrix,