[Pw_forum] Definition of qfunc in UPF file and the source code realus, f90 and init_us_1.f90

[Paolo Giannozzi]

On Jan 9, 2009, at 1:51 , yukihiro_okuno at fujifilm.co.jp wrote:

> it seems that qfunc is treated as r**2 * q_{ij}(r).

they are. For the Q(r), we used the same convention as in the
ultrasoft pseudopotential generation code by David Vanderbilt.
Thank you for remarking this.

> Is it possible to constract atomic orbital charge by qfunc in the
> region r < rinner instead of construct the pseudo polynominal
> form of pseudo Q_{ij} from qfcoef ?


The Q(r) should be good also for r<rinner (but you may want to
verify this) in al cases. Only David Vanderbilt's code performs
the further pseudization of the Q(r) for r<rinner (see the comments
in subroutine read_van, Modules/read_uspp.f90); the "atomic" code
in q-e doesn't.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy