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

[Paolo Giannozzi]

By the way:  may somebody provide a (simple) example for ELF? I do not see
any in QE

On Sat, Jan 16, 2021 at 9:31 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
>

-- 
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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