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Hi, all</div>
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I'm trying to add DORI analysis(<span style="background-color:rgb(255, 255, 255);display:inline !important">DOI: 10.1021/ct500490b</span>) and other functions into pp.x code(<span style="background-color:rgb(255, 255, 255);display:inline !important">QE 6.7</span>),
but I'm not sure that rho%of_r(:,1)(<span style="background-color:rgb(255, 255, 255);display:inline !important">from PP/elf.f90</span>) is the total electron density or the spin-up electron density. In my opnions, <span style="background-color:rgb(255, 255, 255);display:inline !important">rho%of_r(:,1)
means <span style="background-color:rgb(255, 255, 255);display:inline !important">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.</span></span><span style="background-color:rgb(255, 255, 255);display:inline !important"></span></div>
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Best regards,
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<div>Dong Yang</div>
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<div>JSG</div>
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