[cclib-svn] SF.net SVN: cclib: [28] trunk/src/cclib/parser/g03parser.py

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

Revision: 28
Author:   baoilleach
Date:     2006-03-19 11:51:04 -0800 (Sun, 19 Mar 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=28&view=rev

Log Message:
-----------
Corrected 'type' errors.

Modified Paths:
--------------
    trunk/src/cclib/parser/g03parser.py
Modified: trunk/src/cclib/parser/g03parser.py
===================================================================
--- trunk/src/cclib/parser/g03parser.py	2006-03-18 21:43:47 UTC (rev 27)
+++ trunk/src/cclib/parser/g03parser.py	2006-03-19 19:51:04 UTC (rev 28)
@@ -144,11 +144,10 @@
             if line[1:9]=='SCF Done':
 # Note: this needs to follow the section where 'SCF Done' is used to terminate
 # a loop when extracting SCF convergence information
-                if hasattr(self,"scfenergies"):
-                    self.scfenergies.append(line.split()[4])
-                else:
-                    self.scfenergies = [line.split()[4]]
+                if not hasattr(self,"scfenergies"):
                     self.logger.info("Creating attribute scfenergies[]")
+                    self.scfenergies = []
+                self.scfenergies.append(self.float(line.split()[4]))
 
             if line[49:59]=='Converged?':
 # Extract Geometry convergence information
@@ -182,7 +181,7 @@
                 i = 0
                 while len(line)>18 and line[17]=='(':
                     if line.find('Virtual')>=0:
-                        self.homos = Numeric.array([i-1],"d") # 'HOMO' indexes the HOMO in the arrays
+                        self.homos = Numeric.array([i-1],"i") # 'HOMO' indexes the HOMO in the arrays
                         self.logger.info("Creating attribute homos[]")
                     parts = line[17:].split()
                     for x in parts:
@@ -218,7 +217,7 @@
                             assert HOMO==self.homos[0]
                         else:
                             self.logger.info("Creating attribute homos[]")
-                            self.homos = Numeric.array([HOMO],"d")
+                            self.homos = Numeric.array([HOMO],"i")
                     part = line[28:]
                     i = 0
                     while i*10+4<len(part):
@@ -337,8 +336,6 @@
                 self.etenergies = Numeric.array(self.etenergies,"f")
                 self.etoscs = Numeric.array(self.etoscs,"f")
 
-
-
             if line[1:52]=="<0|r|b> * <b|rxdel|0>  (Au), Rotatory Strengths (R)":
 # Extract circular dichroism data
                 self.etrotats = []


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