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

[杨 冬]

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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