Re: [cclib-users] A question about LPA

[Martin R. <mar...@gm...>]

Hi Karol,

Interesting. I'm using Python 2.7.1, so different but newer than yours,
with GCC 4.2.1, if that matters. cclib is 1.01 (the latest), and finally,
Numpy 1.5.1, which also is newer than yours.

It's all on a OS X 10.6.8 machine.

Clearly there are some external differences, however, going back to older
versions are cumbersome. Does this mean one always have to use older
packages to be sure, or is there a possibility to make cclib work with the
new ones?

Thanks again for your hard work & with best regards,
Martin

On Fri, Jan 27, 2012 at 4:51 PM, Karol M. Langner
<kar...@gm...>wrote:

> Hi Martin,
>
> I've come around to this issue. First of all, in this case I don't get
> the complex number error your report, and my fragcharges sum up nicely.
> That is a good thing, because it means the cause is perhaps external
> to cclib.
>
> I'm using Python 2.6 here, but I assume that would not be a problem.
> My NumPy version is 1.4.1 and I'm using the latest cclib revision from svn.
> What are your version?
>
> - Karol
>
> On Jan 12 2012, Martin Rahm wrote:
> > Hello again,
> >
> > I've come across another case of the "complex number" error. This time
> in a
> > very small diatomic.
> >
> > Running LPA on a M062X/cc-pwCV5Z wave function of ClF, and gets this
> error:
> >
> > [LPA <cclib.parser.data.ccData object at 0x1015ba1d0> INFO] Creating
> > attribute aoresults: [array[2]]
> >
> /Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/cclib/method/lpa.py:99:
> > ComplexWarning: Casting complex values to real discards the imaginary
> part
> >   self.aoresults[spin][i] = numpy.multiply(temp1, temp2).astype("d")
> >
> > This is quite cumbersome, since there is really no way of breaking
> symmetry
> > of a linear molecule (which solved the problem for larger molecules)!
> >
> > I've attached my log file, and also my script just in case.
> >
> > I hope you have a quick fix :)
> >
> > Best regards,
> > Martin
>
> > Archive:  /tmp/ClF-M06-cc-pwCV5Z.log.zip
> >   Length      Date    Time    Name
> > ---------  ---------- -----   ----
> >   8430472  2012-01-11 09:10   ClF-M06-cc-pwCV5Z.log
> > ---------                     -------
> >   8430472                     1 file
>
>
> >
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> --
> written by Karol Langner
> Sat Jan 28 01:46:35 CET 2012
>