[cclib-svn] SF.net SVN: cclib: [24] trunk/src/cclib/parser/logfileparser.py

[<bao...@us...>]

Revision: 24
Author:   baoilleach
Date:     2006-03-16 10:38:51 -0800 (Thu, 16 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=24&view=rev

Log Message:
-----------
Added hartree_to_eV method to convertor

Modified Paths:
--------------
    trunk/src/cclib/parser/logfileparser.py
Modified: trunk/src/cclib/parser/logfileparser.py
===================================================================
--- trunk/src/cclib/parser/logfileparser.py	2006-03-15 22:01:17 UTC (rev 23)
+++ trunk/src/cclib/parser/logfileparser.py	2006-03-16 18:38:51 UTC (rev 24)
@@ -27,6 +27,7 @@
     64524.8
     """
     _convertor = {"eV_to_cm-1": lambda x: x*8065.6,
+                  "hartree_to_eV": lambda x: x*27.2114,
                   "nm_to_cm-1": lambda x: 1e7/x,
                   "cm-1_to_nm": lambda x: 1e7/x}
 
@@ -67,7 +68,7 @@
         homos -- molecular orbital index of HOMO(s) (array[1])
         mocoeffs -- molecular orbital coefficients (array[3])
         moenergies -- orbital energies (array[2], eV)
-        mosyms -- orbital symmetries (array[2])
+        mosyms -- orbital symmetries (list[2])
         natom -- number of atoms (integer)
         nbasis -- number of basis functions (integer)
         nindep -- number of linearly-independent basis functions (integer)


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