Commit: 2386d906de80ec68742c6d5d3fd2097a7a34a449 - MolDS (git)

Commit MetaInfo

• Revisão: 2386d906de80ec68742c6d5d3fd2097a7a34a449 (tree)
• Hora: 2012-06-03 16:16:13
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

Cndo2::reeDiatomicOverlapFirstDeriTemps is refactored #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@695 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

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

Diff

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -3373,25 +3373,25 @@ void Cndo2::CalcDiatomicOverlapFirstDerivative(double*** overlapFirstDeri,
                     pow(Cartesian[ZAxis],2.0) );
    
    double** diatomicOverlap = NULL;
-   double** rotatingMatrix = NULL;
    double** diaOverlapFirstDeri = NULL;
+   double** rotatingMatrix = NULL;
    double*** rotMatFirstDerivatives = NULL;
 
    try{
       MallocerFreer::GetInstance()->Malloc<double>(&diatomicOverlap, 
                                                    OrbitalType_end, 
                                                    OrbitalType_end);
+      MallocerFreer::GetInstance()->Malloc<double>(&diaOverlapFirstDeri, OrbitalType_end, OrbitalType_end);
       MallocerFreer::GetInstance()->Malloc<double>(&rotatingMatrix, 
                                                    OrbitalType_end, 
                                                    OrbitalType_end);
-      MallocerFreer::GetInstance()->Malloc<double>(&diaOverlapFirstDeri, OrbitalType_end, OrbitalType_end);
       MallocerFreer::GetInstance()->Malloc<double>(&rotMatFirstDerivatives, 
                                                    OrbitalType_end, 
                                                    OrbitalType_end, 
                                                    CartesianType_end);
       this->CalcDiatomicOverlapInDiatomicFrame(diatomicOverlap, atomA, atomB);
-      this->CalcRotatingMatrix(rotatingMatrix, atomA, atomB);
       this->CalcDiatomicOverlapFirstDerivativeInDiatomicFrame(diaOverlapFirstDeri, atomA, atomB);
+      this->CalcRotatingMatrix(rotatingMatrix, atomA, atomB);
       this->CalcRotatingMatrixFirstDerivatives(rotMatFirstDerivatives, atomA, atomB);
 
       // rotate
@@ -3424,25 +3424,25 @@ void Cndo2::CalcDiatomicOverlapFirstDerivative(double*** overlapFirstDeri,
    }
    catch(MolDSException ex){
       this->FreeDiatomicOverlapFirstDeriTemps(&diatomicOverlap,
-                                              &rotatingMatrix,
                                               &diaOverlapFirstDeri,
+                                              &rotatingMatrix,
                                               &rotMatFirstDerivatives);
       throw ex;
    }
    // free
    this->FreeDiatomicOverlapFirstDeriTemps(&diatomicOverlap,
-                                           &rotatingMatrix,
                                            &diaOverlapFirstDeri,
+                                           &rotatingMatrix,
                                            &rotMatFirstDerivatives);
 }
 
 void Cndo2::FreeDiatomicOverlapFirstDeriTemps(double*** diatomicOverlap, 
-                                              double*** rotatingMatrix,
                                               double*** diaOverlapFirstDeri,
+                                              double*** rotatingMatrix,
                                               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>(diaOverlapFirstDeri, OrbitalType_end, OrbitalType_end);
+   MallocerFreer::GetInstance()->Free<double>(rotatingMatrix, OrbitalType_end, OrbitalType_end);
    MallocerFreer::GetInstance()->Free<double>(rotMatFirstDerivatives, OrbitalType_end, OrbitalType_end, CartesianType_end);
 }
 

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -170,8 +170,8 @@ protected:
                                             const MolDS_base_atoms::Atom& atomA, 
                                             const MolDS_base_atoms::Atom& atomB) const;
    void FreeDiatomicOverlapFirstDeriTemps(double*** diatomicOverlap, 
-                                          double*** rotatingMatrix,
                                           double*** diaOverlapFirstDeri,
+                                          double*** rotatingMatrix,
                                           double**** rotMatFirstDerivatives) const;
    virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, 
                                               const MolDS_base::Molecule& molecule,