[Q-e-developers] extension of PP/src/sumpdos.f90

[Paolo Giannozzi]

Hi Guido, thank you. Your change looks ok and I am going to commit it. Do
you think that "sum_states.py" is useless and can be removed?

Paolo


On Thu, Apr 7, 2016 at 3:48 PM, Guido Fratesi <guido.fratesi at unimi.it>
wrote:

> Dear QE developers,
>
> the program PP/src/sumpdos.f90 currently allows one to sum projected
> density of states, integrated over the full Brillouin zone, as computed by
> PP/src/projwfc.x.
> I have modified it slightly so as to sum also the k-resolved DOS files
> (always from projwfc, with kresolveddos=.true.).
> [notice that the pyton script in PP/tools/sum_states.py is useless in this
> respect because it also sums over k]
>
> I tested it and it works both for standard and k-resolved files.
> The output format has been made more similar to that of the files written
> by projwfc.x and read by the program.
>
> Is it sufficient to attach it here, so as to include it in the QE
> distribution?
> Thank you for your kind attention.
>
> Best regards,
> Guido
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
> Phone: +39 02 503 17348
> email: guido.fratesi at unimi.it
> web:   https://sites.google.com/site/guidofratesi/
>
>
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>


-- 
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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