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

[Guido Fratesi]

Well, apparently the added feature of sum_states.py over sumpdos.x was 
the possibility to sum k-resolved DOS (but loosing k-resolution) and to 
provide a plot immediately on screen. But generally I use sumpdos.x (and 
I use it a lot) within shell scripts, then plot and analyse the results 
by dedicated software. Personally I don't see the advantage of an 
immediate "preview", but this is just my point of view.
Guido


On 07/04/2016 22:11, Paolo Giannozzi wrote:
> 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 
> <mailto: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 <tel:%2B39%2002%20503%2017348>
>     email: guido.fratesi at unimi.it <mailto: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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-- 
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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