[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 PWSCF users and developer.

I want to know the detail about UPF file.

In the UPF format,  in <PP_QIJ> tab,   the definition of

qfunc is  r**2 Q_nm(r) ?

Or the value of upf(nt)%qfunc(ir,nm) in the source code

is r**2 * Q_nm(r) ?

In the manual of UPF , it is written that qfunc is q_{ij}(r) for r >
rinner,

but the source codes of PWSCF/PW/realus,f90 and init_us_1.f90,  it seems

that qfunc is consistent that it is defined by r**2 * Q_nm(r).

And the values of qfunc in UPF file,  is it also written  the values of (r
< rinner)

Q^{rad}_nm(r)   though  it is not used when qfcoef  is defined ?


Sincerely,


Yukihiro Okuno