提交: c5ae46b810735e050407e4cfed0eeb081aaab857 - MolDS (git)

Commit MetaInfo

• 修订版: c5ae46b810735e050407e4cfed0eeb081aaab857 (tree)
• 时间: 2013-01-22 05:48:45
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

tmp output diis/damp

更改概述

• modified: src/cndo/Cndo2.cpp

差异

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -889,6 +889,7 @@ 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);
@@ -911,6 +912,7 @@ 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++){