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

[yukihiro_okuno at fujifilm.co.jp]

Dear　Prof. Giannozzi.

Thank you for your reply.

>the "official" (so to speak) document describing the UPF file format
>is here:
http://www.quantum-espresso.org/wiki/index.php/
Unified_pseudopotential_format

I have see this page and it is simply written that

qfunc = q_{ij}(r)

But, in the source code (realus.f90, init_us_1.f90) ,

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

I want to make atomic charge density in each orbital chi_{l}(r) which is

USPP pseudo atomic orbital from UPF pseudo potential file, I need the

correct definition of UPF.

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 ?

Sincerely.

Yukihiro Okuno.