[Pw_forum] Atomic rho

[Leonardo Matheus]

Hello,

I'm trying to calculate Hirshfeld charges as a postprocess. To do so,
I need to obtain the atomic rho for each atom, in real space. I've
seen that "atomic_rho.f90" calculates the total rho as a superposition
of the individual atomic ones, obtained from the pseudopotentials.
But I couldn't understand how this superposition is done, as the
internal loop is based on atomic types, and not on individual atoms. I
couldn't also find how the atomic coordinates are used (to "center"
the charge on the atomic position), and which variable stores them. I
saw that it was all done in reciprocal space, and probably this is
where I'm confusing myself.
Can someone please give me a hand?

Thanks,

Leonardo Matheus
Doctorate student - Physics Institute, University of São Paulo, Brazil
Nanomol group - http://nanomol.if.usp.br