[Wien] radial derivative of core electron wave functions in lcore?

[Laurence Marks]

Use drho.f from SRC_lapw0 -- and edit it to just do the 1st derivatives.

On 6/21/07, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> I guess you must calculate this yourself numerically.
>
> Jorissen Kevin schrieb:
> > Hi everyone,
> >
> > does anyone know if the lcore program calculates the radial derivatives
> > of the radial wave functions of the core electrons?  Eg., d u / dr,
> > where u(r) would be the radial part of, say, the 1s wave function.
> > Seems like it should be somewhere in there, but the spaghetti is so hard
> > to read ...
> >
> > Thanks!
> >
> > Kevin.
> >
> >
> >
> > Kevin Jorissen
> > University of Washington
> > Dept. of Physics
> > Box 351560
> > Seattle, WA-98195-1560
> > U.S.A.
> >
> > phone +1 206 543 3904
> > fax +1 206 685 0635
> > e-mail kevin.jorissen at ua.ac.be <mailto:kevin.jorissen at ua.ac.be>
> > web page http://fraangelico.phys.washington.edu/~jorissen
> >
> >
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> >
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> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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-- 
Laurence Marks
Department of Materials Science and Engineering
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Northwestern University
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email: L-marks at northwestern dot edu
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