提交: 9fc28b3838554ef223e395d3bbd7b789dffd505b - MolDS (git)

Commit MetaInfo

• 修订版: 9fc28b3838554ef223e395d3bbd7b789dffd505b (tree)
• 时间: 2013-02-07 21:54:28
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

tmp levelshift

更改概述

• modified: src/cndo/Cndo2.cpp

差异

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -585,6 +585,27 @@ void Cndo2::DoSCF(bool requiresGuess){
          this->OutputLog(boost::format("SCF Iter=%d: RMS commutator [F,D]=%f\n") % iterationStep
                                                                                  % sqrt(normSquaredCommutatorFD));
 
+         // Level Shift
+         double levelShifter = 2.0;
+         if(iterationStep > 0){
+            stringstream ompErrors;
+#pragma omp parallel for schedule(auto)
+            for(int i = 0; i < totalAONumber; i++){
+               try{
+                  for(int j = 0; j < totalAONumber; j++){
+                     this->fockMatrix[i][j] -= levelShifter * oldOrbitalElectronPopulation[i][j] / 2.0;
+                  }
+               }
+               catch(MolDSException ex){
+#pragma omp critical
+                  ompErrors << ex.what() << endl;
+               }
+            }
+            if(!ompErrors.str().empty()){
+               throw MolDSException(ompErrors.str());
+            }
+         }
+
          // diagonalization of the Fock matrix
          bool calcEigenVectors = true;
          MolDS_wrappers::Lapack::GetInstance()->Dsyevd(this->fockMatrix, 
@@ -606,6 +627,27 @@ void Cndo2::DoSCF(bool requiresGuess){
                                                                hasAppliedDIIS);
          if(hasConverged){
             this->OutputLog(this->messageSCFMetConvergence);
+
+            // Re-calculate without any level-shift
+            this->CalcFockMatrix(this->fockMatrix,
+                                 *this->molecule,
+                                 this->overlapAOs,
+                                 this->gammaAB,
+                                 this->orbitalElectronPopulation,
+                                 this->atomicElectronPopulation,
+                                 this->twoElecTwoCore,
+                                 isGuess);
+
+            bool calcEigenVectors = true;
+            MolDS_wrappers::Lapack::GetInstance()->Dsyevd(this->fockMatrix,
+                                                          this->energiesMO,
+                                                          this->molecule->GetTotalNumberAOs(),
+                                                          calcEigenVectors);
+
+            this->CalcOrbitalElectronPopulation(this->orbitalElectronPopulation,
+                                                *this->molecule,
+                                                this->fockMatrix);
+
             this->CalcSCFProperties();
             this->OutputSCFResults();
             break;