Commit: 373ce2ac7bbf2ad9ade0a3e14d8c49743a5013d8 - MolDS (git)

Commit MetaInfo

• Revision: 373ce2ac7bbf2ad9ade0a3e14d8c49743a5013d8 (tree)
• Zeit: 2012-12-17 14:43:15
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Bug for the timing of setting the molecule is fixed. #30327

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1190 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/cndo/Cndo2.cpp

Diff

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -252,14 +252,11 @@ TheoryType Cndo2::GetTheoryType() const{
 }
 
 void Cndo2::SetMolecule(Molecule* molecule){
-   // check of number of valence electrons
+   this->molecule = molecule;
    this->CheckNumberValenceElectrons(*molecule);
-
-   // check enable atom type
    this->CheckEnableAtomType(*molecule);
 
-   // set molecule and malloc
-   this->molecule = molecule;
+   // malloc
    MallocerFreer::GetInstance()->Malloc<double>(&this->fockMatrix,
                                                 this->molecule->GetTotalNumberAOs(), 
                                                 this->molecule->GetTotalNumberAOs());