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<div>Hi QE developers:</div>
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<div>I know it's only in the comments, but I was wondering if you'd like to update the Modules/funct.f90 file to accurately describe what's happening with the dft_shortname. I've updated the last 3 lines below (I think they're lines 101-103) based on the check
of special names later in the file.</div>
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<div>It seems there's an error in the vdw-df2 comment (replace rpb with rw86) and I've added the info for vdw-df?-c09.</div>
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<pre> ! dft is the exchange-correlation functional, described by
! one of the following keywords ("dft_shortname"):
! "pz" = "sla+pz" = Perdew-Zunger LDA
! "bp" = "b88+p86" = Becke-Perdew grad.corr.
! "pw91" = "sla+pw+ggx+ggc" = PW91 (aka GGA)
! "blyp" = "sla+b88+lyp+blyp" = BLYP
! "pbe" = "sla+pw+pbx+pbc" = PBE
! "revpbe"= "sla+pw+rpb+pbc" = revPBE (Zhang-Yang)
! "pbesol"= "sla+pw+psx+psc" = PBEsol
! "q2d" = "sla+pw+q2dx+q2dc" = PBEQ2D
! "hcth" = "nox+noc+hcth+hcth" = HCTH/120
! "olyp" = "nox+lyp+optx+blyp" = OLYP
! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen
! "sogga = "sla+pw+sox+pbec" = SOGGA
! "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA
! "m06l" = "nox+noc+m6lx+m6lc" = M06L Meta-GGA
! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0
! "hse" = "sla+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof HSE 06
! "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
! "vdw-df"= "sla+pw+rpb+vdw1" = vdW-DF</pre>
<pre>!Changes below</pre>
<pre> ! "vdw-df2"="sla+pw+rw86+vdw2" = vdW-DF2
! "vdw-df-c09"="sla+pw+c09x+vdw1"
! "vdw-df2-c09"="sla+pw+c09x+vdw2"</pre>
<div>Thanks for all your work on QE!</div>
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<div><br class="Apple-interchange-newline">
Michael Sullivan</div>
<div>Department Director, Materials Science & Engineering</div>
<div>Institute of High Performance Computing, Singapore</div>
<div><a href="mailto:michael@ihpc.a-star.edu.sg">michael@ihpc.a-star.edu.sg</a></div>
<div><a href="http://www.sullivan.sg/">http://www.sullivan.sg/</a></div>
<div><a href="http://www.ihpc.a-star.edu.sg/">http://www.ihpc.a-star.edu.sg/</a></div>
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