[Pw_forum] Projected density of state onto isolated molecular orbital

[Guido Fratesi]

Dear Xiaochuan Ge,
not that directly, but you could possibly prepare a fake atomic_proj.xml 
file for the molecular part, where the projections of each molecular 
state are indeed the coefficients of the hybrid orbital over the atomic 
wavefunctions. If automated, that would also be interesting.
Guido

On 29/01/2015 14:49, xiaochuan Ge wrote:
> Thanks for the implementation, this is a very useful feature. I am also
> wondering that, apart from the atomic and molecular orbitals, at this
> stage is there any way to do the projection onto hybrid orbitals?
>

-- 
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
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