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 S?o Paulo, Brazil Nanomol group - http://nanomol.if.usp.br
