[Q-e-developers] Molecular DOS update

Paolo Giannozzi p.giannozzi at gmail.com
Wed Apr 20 18:34:36 CEST 2016

Sure it can be included. Maybe updated reference results? or is the new
picture enough?


On Wed, Apr 20, 2016 at 4:51 PM, Guido Fratesi <guido.fratesi at unimi.it>

> Dear QE developers,
> PP/src/molecularpdos.x currently computes the projection of the DOS of a
> system onto the orbitals of a molecule. I implemented a small extension so
> as to allow for k-resolved results (hence the projected bands can be
> determined as well, for example to get the HOMO/LUMO dispersion for an
> adsorbed molecule).
> Please find in attachment a patch (on top of QE 5.3.0) including a
> revision of the example: the current one (an H2 molecule interacting with
> an H2 chain) would be more representative of a typical situation of a
> molecule-on-surface, and shows k-summed and k-resolved results (see pdf).
> In PP/Doc, the reference to our recent paper where we published information
> about the algorithm and its use is also given.
> I hope this can be included in the official distribution [please let me
> know if refinements are needed], and thank you for your kind attention.
> 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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