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Perhaps I can provide some examples for ELF or other real space functions. It seems that spin polarised form is not included in the ELF subroutine, I doubt that it will underestimate the localization of some magnetic systems. </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>发送时间:</b> 2021年1月16日 8:31<br>
<b>收件人:</b> General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>抄送:</b> yangdong297056853@hotmail.com <yangdong297056853@hotmail.com><br>
<b>主题:</b> Re: [QE-developers] Some questions about pp.x(elf.f90) code</font>
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<div>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
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<div>Paolo<br>
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<div dir="ltr" class="x_gmail_attr">On Sat, Jan 16, 2021 at 8:31 AM 杨 冬 <<a href="mailto:yangdong297056853@hotmail.com">yangdong297056853@hotmail.com</a>> wrote:<br>
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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">DOI: 10.1021/ct500490b</span>) and other functions into pp.x code(<span style="background-color:rgb(255,255,255); display:inline">QE 6.7</span>), but I'm not sure
that rho%of_r(:,1)(<span style="background-color:rgb(255,255,255); display:inline">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">rho%of_r(:,1)
means <span style="background-color:rgb(255,255,255); display:inline">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"></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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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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