Commit: 7e67ef6457279a352ebd25c20f0969c328dfbe11 - MolDS (git)

Commit MetaInfo

• Revision: 7e67ef6457279a352ebd25c20f0969c328dfbe11 (tree)
• Time: 2011-01-28 19:26:06
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

comment for dammping is added

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@71 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/cndo/Cndo2.h

Incremental Difference

--- a/src/cndo/Cndo2.h
+++ b/src/cndo/Cndo2.h
@@ -320,7 +320,7 @@ void Cndo2::DoesSCF(){
                                                                  this->molecule->GetTotalNumberAOs(), 
                                                                  calcEigenVectors);
 
-         // calc. electron population
+         // calc. electron population in each orbital
          this->CalcOrbitalElectronPopulation(this->orbitalElectronPopulation, 
                                              this->molecule, 
                                              this->fockMatrix);
@@ -336,6 +336,7 @@ void Cndo2::DoesSCF(){
             }
          }
 
+         // calc. electron population in each atom.
          this->CalcAtomicElectronPopulation(this->atomicElectronPopulation, 
                                             this->orbitalElectronPopulation, 
                                             this->molecule);