[CPMD-list] cpmd2cube

[Ari.P.Seitsonen at iki.fi]

Dear Matteo,

> I would like to know some info about the bader keyword of
> cpmd2cube utility. thank you in advance

Ehmm, I think that I have to confess... That's most likely from me, I
once implemented a short program which calculates the Bader surface
via the method of Jonsson (JCP, I don't have the citation at hand just
now), using a (huge) number of small virtual particles diffusing. My
implementation was _pretty_ slow, and I seem to remember that at the
end I had a small problem, the number of electrons didn't integrate
exactly to the correct results, maybe e.g. 0.2 electrons missing out
of 50-100 or so. If someone wants to see the code I can send it, but
please do not expect too much from it (there would be some "trivial"
improvements that could be done, e.g. calculating the density/gradient
in real space instead of _discrete_, i.e. no Fast, Fourier transform,
this would speed up the code immensely for large systems; also the
code could be trivially parallellised).

    Greetings + have a nice weekend,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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