Commit: 8c6e17922fb382e7ebce3b7c538f13d82af63df2 - MolDS (git)

Commit MetaInfo

• Révision: 8c6e17922fb382e7ebce3b7c538f13d82af63df2 (tree)
• l'heure: 2014-01-08 17:51:20
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

Swap DoDamp and DoDIIS #32869

DoDamp skews DIIS error vectors

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1623 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.cpp

Modification

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -610,11 +610,6 @@ void Cndo2::DoSCF(bool requiresGuess){
          }
          else{
             if(!isGuess){ 
-               this->DoDamp(rmsDensity, 
-                            hasAppliedDamping,
-                            this->orbitalElectronPopulation, 
-                            oldOrbitalElectronPopulation, 
-                            *this->molecule);
                this->DoDIIS(this->orbitalElectronPopulation,
                             oldOrbitalElectronPopulation,
                             diisStoredDensityMatrix,
@@ -627,6 +622,11 @@ void Cndo2::DoSCF(bool requiresGuess){
                             Parameters::GetInstance()->GetDiisNumErrorVectSCF(),
                             *this->molecule,
                             iterationStep);
+               this->DoDamp(rmsDensity,
+                            hasAppliedDamping,
+                            this->orbitalElectronPopulation,
+                            oldOrbitalElectronPopulation,
+                            *this->molecule);
             }
          }