[Q-e-developers] dv_of_drho optional arguments

[Paolo Giannozzi]

On Fri, May 20, 2016 at 3:05 PM, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Paolo and Lorenzo,
>
> Finally I did a PHonon test on BG/Q of the latest SVN version of QE. It
> works fine, no problems with dv_of_drho.
>
> Best regards,
>
> Iurii
>
Good!

Since we are talking about LR codes: I have almost completed the first part
of the re-organization of indices "igk" in PW/ and PP/, which consists in:
- removing indices igk(i) from all Gamma-specific  (i.e. executed only for
k=0) routines (assuming of course igk(i)=i otherwise)
- replacing indices igk(i) (module wvfct) with igk_k(i,ik) (from module
klist), where ik is the index of k-point, with the following exception:
h_psi and routines called in h_psi (vloc_psi, vexx) still use igk, which
must be set to the appropriate value in the calling do-loop over k-points
AND ONLY THERE.
- indices igk_k are computed at startup, or when wavefunctions are read.
They are always stored in memory and should never be recomputed.
Moreover:
- all occurrences of "g2kin" are deleted or moved to a local variable,
EXCEPT when it is used by h_psi and called routines.

The original reason for this was to delete I/O of indices, but then I
realized that there was an absurd number of read/write/recompute everywhere
in QE and a lot of confusion with global variables that were not global at
all. The reason why I haven't extended it to h_psi is that h_psi might be
used by the phonon code with indices for k+q+G instead of k+G so it is
preferrable to think a little bit more before acting.

IMPORTANT NOTE: I cannot rule out the possibility of collateral damage to
some postprocessing codes, notably pw2wannier, pw2gw, pw2bgw, pw_export.

Anyway: I plan to do the same as above to the phonon code soon. Everybody
is invited to take notice and to behave accordingly.

Paolo

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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