[Q-e-developers] Molecular DOS update

[Guido Fratesi]

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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