[cclib-svn] SF.net SVN: cclib: [43] trunk/src/cclib/parser/adfparser.py

[<ate...@us...>]

Revision: 43
Author:   atenderholt
Date:     2006-03-27 13:40:25 -0800 (Mon, 27 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=43&view=rev

Log Message:
-----------
homo in adfparser

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-03-27 20:27:30 UTC (rev 42)
+++ trunk/src/cclib/parser/adfparser.py	2006-03-27 21:40:25 UTC (rev 43)
@@ -191,7 +191,7 @@
 #                 self.geovalues.append(newlist)
 # 
             if line[1:29]=='Orbital Energies, all Irreps' and not hasattr(self,"mosyms"):
-#Extracting orbital symmetries and energies
+#Extracting orbital symmetries and energies, homos
               self.logger.info("Creating attribute mosyms[[]]")
               self.mosyms=[[]]
               
@@ -209,6 +209,9 @@
                 if len(info)==5: #this is restricted
                   self.mosyms[0].append(info[0])
                   self.moenergies[0].append(convertor(float(info[3]),'hartree','eV'))
+                  if info[2]=='0.00' and not hasattr(self,'homos'):
+                      self.logger.info("Creating attribute homos[]")
+                      self.homos=[len(self.moenergies[0])-2]
                   line=inputfile.next()
               self.moenergies=Numeric.array(self.moenergies,"f")
               


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