[Wien] (no subject)

[Peter Blaha]

Hi,
I know that various people have already done some work for Compton profiles,
but aparently nothing was done in general or was kept privat.

Many years ago I also started something, but it was never finished.
Anyway, your starting point should be SRC_lapw2.
Look into l2main.F and search for   momentum   or MODUS (=ALM).
You will see that all those lines are commented out, so they may not work
anymore exactly as programmed, but they should give you some hints what
you would need to extract for later use in a "momentum"-program.

Basically the radial functions RRAD1 and RADE1 (u and u-dot) and the
radial function for the local orbitals A1LO are printed, as well as the weights
and the ALM,BLM and CLM for each eigenvalue.


At some point you will need a FT of these radial functions, and this can be 
done by multiplication with Besselfunctions and radial integration. A
good integration package for that is included in SRC_lapw3 (which calculates
X-ray structure factors, i.e. the FT of the density (instead of the
wave function).

Hope this helps for the moment. 

PS: I'd highly appreciate if you develop a workable Compton profile code, 
that you share it with the WIEN community.

> I'm a bit of a newbie when it comes to using Wien2k and have the following problem. I'd like to extract the wavefunction in reciprocal space with the final aim of finding a Compton profile. 
> 
> After doing a bit of maths, I think it can be shown that if the wavefunction in real-space is separable then so is the momentum-space wavefunction. So to solve this problem I need to know the radial part of the wavefunction for each quantum number l and m. The momentum-space angular part is related to a spherical harmonic and defined by the quantum numbers l and m, so it can be calculated analytically. Please could someone show me how to extract the radial part of the real-space wavefunction from Wien2k for various l and m?
> 
> Any input would be greatly appreciated and thank you in advance. 
> 
> Kind regards,
> Chris. 
> 
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                                      P.Blaha
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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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