Re: [cclib-devel] ADF output error again

[Karol L. <kar...@kn...>]

I'm not too well familiar with ADF, but also tried running Nuno's files 
through the parser.

For "Au2.out", besides the code that parses mocoeffs failing (the new output 
files don't have two lines of comment that were there before), there seems to 
be a problem with the number of MOs. Adding some debugging code before the 
mocoeffs section gives this:

>>from cclib.parser import ccopen
>>a = ccopen("Au2.out")
>>a.parse()
nbasis: 108
len(moenergies[0]) 170
len(mosyms[0]) 170
mosyms: [['SIGMAg', 'SIGMAu', 'SIGMAg', 'SIGMAu', 'PIu', 'PIu', 'PIu', 
 ....... more lines .....
 'SIGMAg', 'SIGMAu']]
[ADF Au2.out INFO] Creating attribute mocoeffs: array[]
Traceback (most recent call last):
  File "./test", line 6, in <module>
    a.parse()
  File 
"/home/langner/apps/python/lib/python2.5/site-packages/cclib/parser/logfileparser.py", 
line 118, in parse
    self.extract(inputfile, fupdate=fupdate, cupdate=cupdate)
  File 
"/home/langner/apps/python/lib/python2.5/site-packages/cclib/parser/adfparser.py", 
line 696, in extract
    self.mocoeffs[spin][aolist[i+base], row + symoffset] = float(cols[i + 1])
IndexError: invalid index

Notice that there are more MOs than basis functions (SFOs for ADF, I guess). 
Is this norml? Now, since mocoeffs is created as Numeric.zeros((self.nbasis, 
self.nbasis), "d") there will always be a problem with filling it in this 
particular case.

Hope this helps somehow,
Karol

-- 
written by Karol Langner
Tue Mar 20 21:10:26 CET 2007