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: [email protected] web: https://sites.google.com/site/guidofratesi/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
