Commit: 57956c5db62c87f7ce2a19342e66cae88289ba1d - MolDS (git)

Commit MetaInfo

• Révision: 57956c5db62c87f7ce2a19342e66cae88289ba1d (tree)
• l'heure: 2012-11-28 13:40:12
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

tmp

Change Summary

• modified: src/optimization/GDIIS.cpp

Modification

--- a/src/optimization/GDIIS.cpp
+++ b/src/optimization/GDIIS.cpp
@@ -66,7 +66,7 @@ GDIIS::~GDIIS(){
    }
 }
 
-bool GDIIS::DoGDIIS(double* vectorError,
+bool GDIIS::TryGDIIS(double* vectorError,
                     double* vectorPosition,
                     double const* vectorRefStep){
    this->Update(vectorError, vectorPosition);
@@ -128,13 +128,19 @@ bool GDIIS::CalcGDIIS(double* vectorError,
    }
    matrixGDIIS[numErrors][numErrors] = 0;
 
+   // If only one error vector is given, following routine is meaningless.
+   if(numErrors <= 1){
+     return false;
+   }
+
    double*  vectorCoefs = NULL;
    try{
       // Solve DIIS equation
       MallocerFreer::GetInstance()->Malloc(&vectorCoefs, numErrors+1);
-      for(int i=0;i<numErrors;i++){
-         vectorCoefs[i]=0.0;
-      }
+      // Initialized in Malloc
+      // for(int i=0;i<numErrors;i++){
+      //    vectorCoefs[i]=0.0;
+      // }
       vectorCoefs[numErrors]=1.0;
       try{
          MolDS_wrappers::Lapack::GetInstance()->Dsysv(matrixGDIIS,
@@ -150,12 +156,6 @@ bool GDIIS::CalcGDIIS(double* vectorError,
          return false;
       }
 
-      // If only one error vector is given, following routine is meaningless.
-      if(numErrors <= 1){
-         MallocerFreer::GetInstance()->Free(&vectorCoefs, numErrors+1);
-         return false;
-      }
-
       // If Lagrange multiplier is too small;
       if(-vectorCoefs[numErrors] < 1e-8){
          this->OutputLog((formatTooSmallLagrangeMultiplier % -vectorCoefs[numErrors]).str());
@@ -177,23 +177,23 @@ bool GDIIS::CalcGDIIS(double* vectorError,
 
       // Calculate cosine of the angle between GDIIS step and vectorRefStep
       // and lengths of the vectors.
-      double innerprod = 0, norm2gdiis = 0, norm2ref = 0;
+      double innerprod = 0, normSquaregdiis = 0, normSquareref = 0;
       for(int i=0;i<this->sizeErrorVector;i++){
          double diff = vectorPosition[i] - listPositions.back()[i];
          innerprod  += diff * vectorRefStep[i];
-         norm2gdiis += diff * diff;
-         norm2ref   += vectorRefStep[i] * vectorRefStep[i];
+         normSquaregdiis += diff * diff;
+         normSquareref   += vectorRefStep[i] * vectorRefStep[i];
       }
-      double cosine = innerprod/sqrt(norm2gdiis*norm2ref);
+      double cosine = innerprod/sqrt(normSquaregdiis*normSquareref);
 
       // If length of the GDIIS step is larger than reference step * 10
-      if(norm2gdiis >= norm2ref * 100){
+      if(normSquaregdiis >= normSquareref * 100){
          // Rollback vectorPosition and vectorError to original value
          for(int i=0; i<this->sizeErrorVector; i++){
             vectorError[i]    = listErrors.back()[i];
             vectorPosition[i] = listPositions.back()[i];
          }
-         this->OutputLog((formatTooLargeGDIISStep % sqrt(norm2gdiis) % sqrt(norm2ref)).str());
+         this->OutputLog((formatTooLargeGDIISStep % sqrt(normSquaregdiis) % sqrt(normSquareref)).str());
          MallocerFreer::GetInstance()->Free(&vectorCoefs, numErrors+1);
          // and recalculate GDIIS step without the oldest data
          this->DiscardOldest();
@@ -223,7 +223,7 @@ bool GDIIS::CalcGDIIS(double* vectorError,
    return true;
 }
 
-bool GDIIS::DoGDIIS(double *vectorError, Molecule& molecule, double const* vectorRefStep){
+bool GDIIS::TryGDIIS(double *vectorError, Molecule& molecule, double const* vectorRefStep){
    double** matrixPosition = NULL;
    try{
       MallocerFreer::GetInstance()->Malloc(&matrixPosition, molecule.GetNumberAtoms(), CartesianType_end);
@@ -233,7 +233,7 @@ bool GDIIS::DoGDIIS(double *vectorError, Molecule& molecule, double const* vecto
             matrixPosition[i][j] = atom->GetXyz()[j];
          }
       }
-      if(this->DoGDIIS(vectorError,&matrixPosition[0][0],vectorRefStep)){
+      if(this->TryGDIIS(vectorError,&matrixPosition[0][0],vectorRefStep)==SUCCEED){
          for(int i=0;i<molecule.GetNumberAtoms();i++){
             Atom* atom = molecule.GetAtom(i);
             for(int j=0;j<CartesianType_end;j++){
@@ -255,6 +255,7 @@ bool GDIIS::DoGDIIS(double *vectorError, Molecule& molecule, double const* vecto
 }
 
 double GDIIS::MinCosine(){
+   //reference
    static const double inf = std::numeric_limits<double>::infinity();
    static const double mincos[] = {inf, inf, 0.97, 0.84, 0.71, 0.67, 0.62, 0.56, 0.49, 0.41};
    static const int nummincos = sizeof(mincos)/sizeof(mincos[0]);