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Hi Sam,
<div class="ContentPasted0 elementToProof">interesting. Does your functional depend on parameters that you want to set directly from the QE input? Does it depend on external parameters that are 'scf-iteration' dependent? (sorry but at the moment I have no time
to go deeper by myself).<br>
</div>
<div class="ContentPasted0 elementToProof">I will give you the steps to follow in the simplest case, e.g. no dependence on external parameters. If you have any, just let us know here and I will provide you the additional infos.</div>
<div class="ContentPasted0 elementToProof">So in XClib:</div>
<div class="ContentPasted0">- go to qe_dft_list.f90, change the parameter ncc from 14 to 15, then add a functional label to the array 'dft_LDAc_name' in the 15th position;</div>
<div class="ContentPasted0 elementToProof">- go to qe_funct_corr_lda_lsda.f90 and add your LDA subroutine that gives the energy and potential for a given density point (please don't miss the directive !$acc routine seq needed to enable GPU acceleration). You
can put there the LSDA routine as well;</div>
<div class="ContentPasted0 elementToProof">- go to qe_drivers_lda_lsda.f90 and add the calls to your routines both in the xc_lda and xc_lsda drivers in the correlation blocks (the case index must be the last one, so 15);</div>
<div class="ContentPasted0 elementToProof">At this point you should be already able to use your functional with the 'composite' notation. For example if your functional is called ABC, a Slater plus ABC could be put in the input as: input_dft='SLA ABC', or,
in the index notation, input_dft='XC-001i-015i'.</div>
<div class="ContentPasted0 elementToProof">You can also add a 'full dft' name in the QE list as combination of various terms including yours. To do this just go to qe_dft_list.f90 and add the index combination you desire and the new dft name in the 'Full DFTs'
list, by following the present scheme.</div>
<div class="ContentPasted0">You should also update the 'references' list in the qe_dft_refs.f90 file, again, by following the present scheme.</div>
<div><br class="ContentPasted0">
</div>
<div class="ContentPasted0">Cheers,</div>
<div class="ContentPasted0">Fabrizio</div>
<div><br class="ContentPasted0">
</div>
CNR-IOM<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Sam Azadi <sam.azadi@physics.ox.ac.uk><br>
<b>Sent:</b> Thursday, April 20, 2023 11:10 AM<br>
<b>To:</b> developers@lists.quantum-espresso.org <developers@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-developers] New correlation functional</font>
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<p class="x_MsoNormal">Dear developers, </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">I have introduced a new LDA correlation functional satisfying the exact asymptotic behaviour at high density:</p>
<p class="x_MsoNormal"><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.L121105">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.L121105</a></p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">I’d like to test the parameterisation on real materials under pressure.
</p>
<p class="x_MsoNormal">Would you please guide me to implement the functional in the developer version of QE?</p>
<p class="x_MsoNormal">Would it be enough to just add a subroutine to “XClib/qe_funct_corr_lda_lsda.f90” ?</p>
<p class="x_MsoNormal"> </p>
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<p class="x_MsoNormal"><span style="color:black">Best wishes,</span></p>
<p class="x_MsoNormal"><span style="color:black">--</span></p>
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<p class="x_MsoNormal"><span style="color:black">Sam Azadi</span></p>
<p class="x_MsoNormal"><span style="color:black">University of Oxford</span></p>
<p class="x_MsoNormal"><span style="color:black"> </span></p>
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