Commit: 2f58139b365dae239ce06a812e1954e99ed04cc4 - MolDS (git)

Commit MetaInfo

• Révision: 2f58139b365dae239ce06a812e1954e99ed04cc4 (tree)
• l'heure: 2013-08-23 16:06:32
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

Limit the number of GEDIIS history entries. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1492 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

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

Modification

--- a/src/optimization/GEDIIS.cpp
+++ b/src/optimization/GEDIIS.cpp
@@ -251,7 +251,7 @@ void GEDIIS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStru
    MallocerFreer::GetInstance()->Free(&matrixGEDIISForce      , molecule.GetNumberAtoms(), CartesianType_end);
 }
 
-GEDIIS::GEDIISHistory::GEDIISHistory(){
+GEDIIS::GEDIISHistory::GEDIISHistory():maxEntryCount(5){
    this->SetMessages();
 }
 
@@ -272,6 +272,10 @@ void GEDIIS::GEDIISHistory::AddEntry(double energy,
                                      const MolDS_base::Molecule& molecule,
                                      double const* const* matrixForce){
    this->entryList.push_back(new Entry(energy, molecule, matrixForce));
+   if(this->entryList.size() > this->maxEntryCount){
+      delete this->entryList.front();
+      this->entryList.pop_front();
+   }
 }
 
 void GEDIIS::GEDIISHistory::DiscardEntries(){

--- a/src/optimization/GEDIIS.h
+++ b/src/optimization/GEDIIS.h
@@ -62,6 +62,7 @@ protected:
          double** matrixCoordinate;
          double** matrixForce;
       };
+      const int maxEntryCount;
       typedef std::list< const Entry* > entryList_t;
       entryList_t entryList;
       void SetMessages();