updated inertial coordinate transformation

git-svn-id: https://pyquante.svn.sourceforge.net/svnroot/pyquante/trunk@115 64417113-1622-0410-aef8-ef15d1a3721e
certik · May 11, 2009 · 45f628f · 45f628f
1 parent 189f3fb
commit 45f628f
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/PyQuante/Molecule.py b/PyQuante/Molecule.py
@@ -195,6 +195,9 @@ def inertial(self):
             I[2,1] = I[1,2]
         E,U = eigh(I)
         print "Moments of inertial ",E
+        self.urotate(U)
+        print "New coordinates: "
+        print self
         return
 
     def urotate(self,U):