[QE-developers] Some questions about pp.x(elf.f90) code

[Paolo Giannozzi]

You are correct, the code is not. Once upon a time rho(:,1)=spin up,
rho(:,2)=spin down components, but then we moved to a different logic:
rho(:,1)=total charge, rho(:,2)=spin polarization. Apparently that piece of
code was forgotten. Thank you for reporting it

Paolo


On Sat, Jan 16, 2021 at 8:31 AM 杨 冬 <yangdong297056853 at hotmail.com> wrote:

> Hi, all
>
> I'm trying to add DORI analysis(DOI: 10.1021/ct500490b) and other
> functions into pp.x code(QE 6.7),  but I'm not sure that rho%of_r(:,1)(from
> PP/elf.f90) is the total electron density or the spin-up electron
> density. In my opnions, rho%of_r(:,1) means total electron density(by
> reading PP/punchplof.90) and there is no need to put the total (up+down)
> charge density in rho%of_r(:,1) in the subroutine do_elf and do_sl2rho. I
> am not sure whether I understand it correctly.
>
> Best regards,
>
> Dong Yang
>
> JSG
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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