[Wien] fourier coefficients in lapw2

[Marcus Ekholm]

Ah, I see!

Thank you both!
________________________________
Från: Marcus Ekholm
Skickat: den 30 oktober 2019 14:15
Till: Wien at zeus.theochem.tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>
Ämne: fourier coefficients in lapw2

Hi!

I have a question on how lapw2 calculates the charge density in the interstitial region.

Inside fourir.F (line 294 in version 19.1) we call setfft1 as:

CALL setfft1(n,iff1,iff2,iff3,a(1,je1),fft,keigen)

where a(1,je1) is a single number.
But the subroutine setfft1 expects A to be an array of a different size:

!_REAL      REAL*8           A(nmat)
!_COMPLEX      COMPLEX*16           A(nmat)

and inside setfft1 we then loop over (some of) the elements in A, from 1 to n, to set the fft array.

Where do the elements A(2:n) in settfft1 come from? And in fourir.F why is only a(1, ...) passed to setfft1, why not a(2,...), etc ?


Best regards,
Marcus
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