[Wien] The Fast Fourier Transform of a step-function

[Mohammad Reza Rasoulian]

Dear users
Hello
I use  WIEN2k_08.1.

I want to find  theta(G) (The Fast Fourier Transform of a step-function. I
call the step-function theta(r) and it is equal to zero in the spheres and
is equal to 1 at the interstitial region. G is the reciprocal lattice
vector.)
I need theta(Gi-Gj) [the FFT of the step-function] to calculate the overlap
matrix:
I saw the mailing list and it's comments.
I checked the rean0.F it  calculate the  theta(G) , but i think it is in the
mofintin sphere because  1- the calculations is with spherical symmetry
2-the extent of the  calculations is RMT.
now please guid me
thanks.






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Mohammad Reza Rasoulian
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Iran

Tel lab: +98 311 391 3731     Fax Office: +98311 391 3746
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