[QE-developers] bug in XSpectra

[Paolo Giannozzi]

Thank you for the report, You are right, a broadcast of Ef is missing. It
should be done inside the "image" communicator (or maybe the "intra_pool"
one) and not the "world" communicator, but it makes no difference in this
case.

>
> If this issue and bug fix are confirmed, shall I submit request to commit
> this change to the QE master branch?
>

not needed, thank you, I already applied the fix (
https://gitlab.com/QEF/q-e/-/merge_requests/1711)

 Another concern is in file plot_xanes_cross_sections.f90. When gathering
> the results from different pool, subroutine mp_sum (Intensity_coord,
> inter_pool_comm) is called. I am wondering if we need a mp_barrier before
> this call to synchronize all the pools to perform the mp_sum?
>

there is actually a (well hidden) call to mp_barrier inside mp_sum

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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