Re: [cclib-users] A question about LPA

[Karol M. L. <kar...@gm...>]

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