Commit: e1c98c3c214717d50677ff4a1230475b6c0586e0 - MolDS (git)

Commit MetaInfo

• Revision: e1c98c3c214717d50677ff4a1230475b6c0586e0 (tree)
• Time: 2013-01-21 15:36:27
• Author: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

tmp output diis/damp

Change Summary

• modified: src/cndo/Cndo2.cpp

Incremental Difference

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -885,6 +885,7 @@ void Cndo2::DoDIIS(double** orbitalElectronPopulation,
       }
 
       if(diisNumErrorVect <= step && diisEndError<eMax && eMax<diisStartError){
+         cout << "Using DIIS" << endl;
          MolDS_wrappers::Lapack::GetInstance()->Dsysv(diisErrorProducts, 
                                                       diisErrorCoefficients, 
                                                       diisNumErrorVect+1);
@@ -907,6 +908,7 @@ void Cndo2::DoDamp(double rmsDensity,
    double dampingThresh = Parameters::GetInstance()->GetDampingThreshSCF();
    double dampingWeight = Parameters::GetInstance()->GetDampingWeightSCF();
    if(0.0 < dampingWeight && dampingThresh < rmsDensity){
+      cout << "Using Damp" << endl;
       stringstream ompErrors;
 #pragma omp parallel for schedule(auto)
       for(int j=0; j<molecule.GetTotalNumberAOs(); j++){