Changeset f23d7d for molecuilder/src/moleculelist.cpp

Timestamp:

Feb 9, 2009, 11:17:38 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2218dca

Parents:

97c751

Message:

Basis for MPQC can now be specified via command line switch

• -B is ParseCommandLineOptions added
• configuration::basis added, set to 3-21G in constructor
• used in configuration::SaveMPQC()

File:

• molecuilder/src/moleculelist.cpp (modified) (2 diffs)

molecuilder/src/moleculelist.cpp

@@ -393 +393 @@
   int FragmentCounter = 0;
   ofstream output;
+  string basis("3-21G");
   
   // store the fragments as config and as xyz
@@ -404 +405 @@
 
     // correct periodic
-    ListOfMolecules[i]->ScanForPeriodicCorrection(out);
+    //ListOfMolecules[i]->ScanForPeriodicCorrection(out);
 
     // output xyz file