Commit: 90f952f152e173a6d7660efbe79f6bfea0d9aa39 - MolDS (git)

Commit MetaInfo

• Révision: 90f952f152e173a6d7660efbe79f6bfea0d9aa39 (tree)
• l'heure: 2012-07-03 03:12:39
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

vdw correction in Mndo::CalcHessianSCF is implemented. #28554

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@862 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/mndo/Mndo.cpp

Modification

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -1834,6 +1834,14 @@ void Mndo::CalcHessianSCF(double** hessianSCF) const{
                                                                                    atomCIndex, 
                                                                                    static_cast<CartesianType>(axisA), 
                                                                                    static_cast<CartesianType>(axisA2));
+                 
+                  // second derivative of van der waals corrections
+                  if(Parameters::GetInstance()->RequiresVdWSCF()){
+                     hessianSCF[k][l] += this->GetDiatomVdWCorrectionSecondDerivative(atomAIndex, 
+                                                                                      atomCIndex, 
+                                                                                      static_cast<CartesianType>(axisA), 
+                                                                                      static_cast<CartesianType>(axisA2));
+                  }
                }
             }
 
@@ -1847,6 +1855,13 @@ void Mndo::CalcHessianSCF(double** hessianSCF) const{
                                                                                    atomBIndex, 
                                                                                    static_cast<CartesianType>(axisA), 
                                                                                    static_cast<CartesianType>(axisB));
+                  // second derivative of van der waals corrections
+                  if(Parameters::GetInstance()->RequiresVdWSCF()){
+                     hessianSCF[k][l] -= this->GetDiatomVdWCorrectionSecondDerivative(atomAIndex, 
+                                                                                      atomBIndex, 
+                                                                                      static_cast<CartesianType>(axisA), 
+                                                                                      static_cast<CartesianType>(axisB));
+                  }
                
 
                   hessianSCF[l][k] = hessianSCF[k][l];