[cclib-svn] SF.net SVN: cclib: [77] trunk/src/cclib/parser/adfparser.py

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

Revision: 77
Author:   atenderholt
Date:     2006-04-20 18:02:57 -0700 (Thu, 20 Apr 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=77&view=rev

Log Message:
-----------
Some work on the ADF parser. Still passes the dvb_gopt test, parses dvb_sp and dvb_sp_b, but work on dvb_un_sp is incomplete (ie it fails). Since that is what is being worked on and it has no tests yet, I figure it can be safely committed.

Modified Paths:
--------------
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-04-17 20:44:09 UTC (rev 76)
+++ trunk/src/cclib/parser/adfparser.py	2006-04-21 01:02:57 UTC (rev 77)
@@ -234,6 +234,9 @@
               underline2=inputfile.next()
               line=inputfile.next()
               
+              homoa=None
+              homob=None
+              
               while len(line)>1:
                 info=line.split()
                 if len(info)==5: #this is restricted
@@ -243,6 +246,29 @@
                       self.logger.info("Creating attribute homos[]")
                       self.homos=[len(self.moenergies[0])-2]
                   line=inputfile.next()
+                elif len(info)==6: #this is unrestricted
+                  self.moenergies.append([])
+                  self.mosyms.append([])
+                  if info[2]=='A':
+                    self.mosyms[0].append(self.normalisesym(info[0]))
+                    self.moenergies[0].append(convertor(float(info[4]),'hartree','eV'))
+                    if info[3]=='0.00' and homoa==None:
+                      homoa=len(self.moenergies[0])-2
+                      
+                  if info[2]=='B':
+                    self.mosyms[1].append(self.normalisesym(info[0]))
+                    self.moenergies[1].append(convertor(float(info[4]),'hartree','eV'))
+                    if info[3]=='0.00' and homob==None:
+                      homob=len(self.moenergies[1])-2
+                      
+                  line=inputfile.next()
+                  
+                else: #different number of lines
+                  print "Error",info
+              if len(info)==6: #still unrestricted, despite being out of loop
+                self.logger.info("Creating attribute homos[]")
+                self.homos=[homoa,homob]
+                    
               self.moenergies=Numeric.array(self.moenergies,"f")
               
 #             if line[1:19]=='Orbital symmetries' and not hasattr(self,"mosyms"):


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