[cclib-devel] Fwd: [cclib-users] cclib.method

[Adam T. <ate...@gm...>]

Any thoughts? It's a bit hard since we don't have the actual logfile.

Adam



Begin forwarded message:

> From: Chengju Wang <fra...@gm...>
> Date: January 12, 2012 11:20:05 PM PST
> To: Adam Tenderholt <ate...@gm...>
> Cc: ccl...@li...
> Subject: Re: [cclib-users] cclib.method
> 
> Hi, Adam and other folks.
> 
> Attached please find the requested file, which was given by
> "
> >>> f=open("aonames.txt",'w')
> >>> import pickle
> >>> pickle.dump(ps.aonames,f)
> >>> f.close()
> "
> following the previous email.
> 
> By tail this file, one will get
> " tail aonames.txt
> p3711
> aS'H40_S'
> p3712
> aS'H40_X'
> p3713
> aS'H40_Y'
> p3714
> aS'H40_Z'
> p3715
> a."
> 
> This file is incomplete. I think this is problem but I don't how to solve it. :P
> 
> thanks for your attention.
> 
> Best.
> 
> Chengju
> 
> On Wed, Jan 4, 2012 at 3:24 PM, Adam Tenderholt <ate...@gm...> wrote:
> Hi Chengju,
> 
> Sorry for the late reply. Your error is a bit odd, and I'm not sure
> where the code is failing. Can you send us the aonames parsed by
> cclib? If that's not available, send fonames.
> 
> Cheers,
> 
> Adam
> 
> 
> On Thu, Dec 29, 2011 at 9:30 PM, Chengju Wang
> <fra...@gm...> wrote:
> > Dear all.
> >
> > I hope someone here can help me to analysis my GAMESS log file. Thank you.
> >
> > I tried to use cclib to extract the pdos, but have met with the following
> > problem.
> >
> >  >>> from cclib.parser import GAMESS
> >  >>> from cclib.method import CSPA
> >  >>> s=GAMESS("test.log")
> >  >>> ps=s.parse()
> >  [GAMESS test.log INFO] Creating attribute atomcoords[]
> >  [GAMESS test.log INFO] Creating attribute atomnos[]
> >  [GAMESS test.log INFO] Creating attribute gbasis[]
> >  [GAMESS test.log INFO] Creating attribute nbasis: 2343
> >  [GAMESS test.log INFO] Creating attribute charge: 0
> >  [GAMESS test.log INFO] Creating attribute mult: 1
> >  [GAMESS test.log INFO] Creating attribute homos[]
> >  [GAMESS test.log INFO] Creating attribute natom: 340
> >  [GAMESS test.log INFO] Creating attribute aooverlaps[]
> >  [GAMESS test.log INFO] Creating attribute scftargets[]
> >  [GAMESS test.log INFO] Creating attribute scfvalues[]
> >  [GAMESS test.log INFO] Creating attribute scfenergies[]
> >  [GAMESS test.log INFO] Creating attribute moenergies[]
> >  [GAMESS test.log INFO] Creating attribute mosyms[]
> >  [GAMESS test.log INFO] Creating attribute nmo: 2343
> >  [GAMESS test.log INFO] Creating attribute mocoeffs[]
> >  [GAMESS test.log INFO] Creating attribute atombasis[]
> >  [GAMESS test.log INFO] Creating attribute aonames[]
> >  [GAMESS test.log INFO] Creating attribute coreelectrons[]
> >  >>> m=CSPA(ps)
> >  >>>>>> len(m.fragresults[0])
> >  2343
> >  >>> len(m.fragresults[0][0])
> >  204
> >
> > Why is it not 340 here?
> >
> >
> > Sorry, the log file is too big to be attached.
> >
> >
> > My input key words:
> >
> >  $CONTRL SCFTYP=RHF RUNTYP=ENERGY MAXIT=60 MULT=1 $END
> >  $CONTRL MOLPLT=.TRUE. PLTORB=.TRUE. NPRINT=3 $END
> >  $SYSTEM TIMLIM=525600 MWORDS=9000 $END
> >  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
> >  $SCF DIRSCF=.TRUE. $END
> >  $STATPT OPTTOL=0.0001 NSTEP=2000 $END
> >  $DATA
> >
> > There is no such problem found for my testing runs on smaller systems
> > (~100), i.e.: len(m.fragresults[0][0] always equals to natom.
> >
> >
> >
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