Commit: d51d744f71173991e4a401f4d94e6f436f3045ec - MolDS (git)

Commit MetaInfo

• Revisão: d51d744f71173991e4a401f4d94e6f436f3045ec (tree)
• Hora: 2013-08-06 19:14:34
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Mensagem de Log

Refactoring of Mndo::CalcDiatomicTwoElecTwoCore to avoid huge number of calling the critical section in MallocerFreer::AddCurrentMalloced. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1459 1136aad2-a195-0410-b898-f5ea1d11b9d8

Mudança Sumário

• modified: src/mndo/Mndo.cpp
• modified: src/mndo/Mndo.h

Diff

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -3430,13 +3430,15 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
 #pragma omp parallel
    {
       double**** diatomicTwoElecTwoCore = NULL;
+      double**   tmpRotMat              = NULL;
       try{
          MallocerFreer::GetInstance()->Malloc<double>(&diatomicTwoElecTwoCore, dxy, dxy, dxy, dxy);
+         MallocerFreer::GetInstance()->Malloc<double>(&tmpRotMat, OrbitalType_end, OrbitalType_end);
          // note that terms with condition a==b are not needed to calculate. 
 #pragma omp for schedule(auto)
          for(int a=0; a<molecule.GetNumberAtoms(); a++){
             for(int b=a+1; b<molecule.GetNumberAtoms(); b++){
-               this->CalcDiatomicTwoElecTwoCore(diatomicTwoElecTwoCore, a, b);
+               this->CalcDiatomicTwoElecTwoCore(diatomicTwoElecTwoCore, tmpRotMat, a, b);
                for(int mu=0; mu<dxy; mu++){
                   for(int nu=mu; nu<dxy; nu++){
                      for(int lambda=0; lambda<dxy; lambda++){
@@ -3462,6 +3464,7 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
          ex.Serialize(ompErrors);
       }
       MallocerFreer::GetInstance()->Free<double>(&diatomicTwoElecTwoCore, dxy, dxy, dxy, dxy);
+      MallocerFreer::GetInstance()->Free<double>(&tmpRotMat, OrbitalType_end, OrbitalType_end);
    }
    // Exception throwing for omp-region
    if(!ompErrors.str().empty()){
@@ -3476,7 +3479,7 @@ void Mndo::CalcTwoElecTwoCore(double****** twoElecTwoCore,
 // Note that atomA != atomB.
 // Note taht d-orbital cannot be treated, 
 // that is, matrix[dxy][dxy][dxy][dxy] cannot be treatable.
-void Mndo::CalcDiatomicTwoElecTwoCore(double**** matrix, int indexAtomA, int indexAtomB) const{
+void Mndo::CalcDiatomicTwoElecTwoCore(double**** matrix, double** tmpRotMat, int indexAtomA, int indexAtomB) const{
    const Atom& atomA = *this->molecule->GetAtom(indexAtomA);
    const Atom& atomB = *this->molecule->GetAtom(indexAtomB);
    if(indexAtomA == indexAtomB){
@@ -3513,20 +3516,9 @@ void Mndo::CalcDiatomicTwoElecTwoCore(double**** matrix, int indexAtomA, int ind
          }
       }
    }
-
    // rotate matirix into the space frame
-   double** rotatingMatrix = NULL;
-   try{
-      MallocerFreer::GetInstance()->Malloc<double>(&rotatingMatrix,
-                                                   OrbitalType_end, OrbitalType_end);
-      this->CalcRotatingMatrix(rotatingMatrix, atomA, atomB);
-      this->RotateDiatomicTwoElecTwoCoreToSpaceFrame(matrix, rotatingMatrix);
-   }
-   catch(MolDSException ex){
-      MallocerFreer::GetInstance()->Free<double>(&rotatingMatrix, OrbitalType_end, OrbitalType_end);
-      throw ex;
-   }
-   MallocerFreer::GetInstance()->Free<double>(&rotatingMatrix, OrbitalType_end, OrbitalType_end);
+   this->CalcRotatingMatrix(tmpRotMat, atomA, atomB);
+   this->RotateDiatomicTwoElecTwoCoreToSpaceFrame(matrix, tmpRotMat);
 
    /* 
    this->OutputLog("(mu, nu | lambda, sigma) matrix\n");

--- a/src/mndo/Mndo.h
+++ b/src/mndo/Mndo.h
@@ -296,7 +296,10 @@ private:
                                                  int nu, 
                                                  double const* const* const* const* const* diatomicTwoElecTwoCore1stDerivatives,
                                                  MolDS_base::CartesianType axisA) const;
-   void CalcDiatomicTwoElecTwoCore(double**** matrix, int indexAtomA, int indexAtomB) const;
+   void CalcDiatomicTwoElecTwoCore(double**** matrix, 
+                                   double**   tmpRotMat,
+                                   int        indexAtomA, 
+                                   int        indexAtomB) const;
    void CalcDiatomicTwoElecTwoCore1stDerivatives(double***** matrix, 
                                                  double**    tmpRotMat,
                                                  double***   tmpRotMat1stDerivs,