[cclib-svn] SF.net SVN: cclib: [53] trunk/src/cclib/parser/gamessparser.py

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

Revision: 53
Author:   baoilleach
Date:     2006-04-04 01:33:23 -0700 (Tue, 04 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=53&view=rev

Log Message:
-----------
Fixed handling of MO symmetries and evalues for unrestricted calculations

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-04-03 20:09:44 UTC (rev 52)
+++ trunk/src/cclib/parser/gamessparser.py	2006-04-04 08:33:23 UTC (rev 53)
@@ -215,7 +215,7 @@
                 if not hasattr(self,"moenergies"):
                     self.logger.info("Creating attributes moenergies, mosyms")
                 self.moenergies = [[]]
-                self.mosyms = []
+                self.mosyms = [[]]
                 if not hasattr(self,"nindep"):
                     self.logger.info("Creating attribute nindep with default value")
                     self.nindep = self.nbasis
@@ -227,7 +227,7 @@
                     line = inputfile.next()
                     self.moenergies[0].extend([convertor(float(x),"hartree","eV") for x in line.split()])
                     line = inputfile.next()
-                    self.mosyms.extend(line.split())
+                    self.mosyms[0].extend(line.split())
                     for i in range(self.nbasis):
                         line = inputfile.next()
                         if base==0: # Just do this the first time 'round
@@ -254,15 +254,17 @@
 #                      1          2          3          4          5
 
                     self.mocoeffs.resize((2,self.nindep,self.nbasis))
+                    self.moenergies.append([])
+                    self.mosyms.append([])
                     for i in range(5):
                         line = inputfile.next()
                     for base in range(0,self.nindep,5):
                         blank = inputfile.next()
                         line = inputfile.next() # Eigenvector no
                         line = inputfile.next()
-                        self.moenergies.extend(map(float,line.split()))
+                        self.moenergies[1].extend([convertor(float(x),"hartree","eV") for x in line.split()])
                         line = inputfile.next()
-                        self.mosyms.extend(line.split())
+                        self.mosyms[1].extend(line.split())
                         for i in range(self.nbasis):
                             line = inputfile.next()
                             temp = line[15:] # Strip off the crud at the start


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