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

[Paolo Giannozzi]

On Jan 8, 2009, at 11:08 , yukihiro_okuno at fujifilm.co.jp wrote:

> I want to know the detail about UPF file.

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

> 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 ?

This requires some investigation

P.
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Paolo Giannozzi, Democritos and University of Udine, Italy