[cclib-svn] SF.net SVN: cclib: [157] trunk/src/cclib/parser/gamessparser.py

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

Revision: 157
Author:   baoilleach
Date:     2006-05-24 12:43:41 -0700 (Wed, 24 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=157&view=rev

Log Message:
-----------
homos parsed correctly for both restricted and unrestricted calculations.

Modified Paths:
--------------
    trunk/src/cclib/parser/gamessparser.py
Modified: trunk/src/cclib/parser/gamessparser.py
===================================================================
--- trunk/src/cclib/parser/gamessparser.py	2006-05-24 19:16:00 UTC (rev 156)
+++ trunk/src/cclib/parser/gamessparser.py	2006-05-24 19:43:41 UTC (rev 157)
@@ -379,9 +379,22 @@
             if line.find("NUMBER OF OCCUPIED ORBITALS")>=0:
                 if not hasattr(self,"homos"):
                     self.logger.info("Creating attribute homos")
-                    temp = line.strip().split('=')
-                    self.homos = Numeric.array([int(temp[-1])-1],"i")
+                homos = [int(line.split()[-1])-1]
+                line = inputfile.next()
+                homos.append(int(line.split()[-1])-1)
+                # Note that we cannot trust this self.homos until we come to
+                # a line that contains the phrase:
+                # "SYMMETRIES FOR INITAL GUESS ORBITALS FOLLOW"
+                # which either is followed by "ALPHA" or "BOTH"
+                # at which point we can say for certain that it is an
+                # un/restricted calculations
+                self.homos = Numeric.array(homos,"i")
 
+            if line.find("SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW")>=0:
+                # Not unrestricted, so lop off the second index
+                if line.find("BOTH SET(S)")>=0:
+                    self.homos = Numeric.resize(self.homos,[1])
+
             if line.find("TOTAL NUMBER OF ATOMS")==1:
                 self.logger.info("Creating attribute natom")
                 self.natom = int(line.split()[-1])


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