[Q-e-developers] Minor Update of funct.f90 for vdw-df2

[Michael Sullivan (IHPC)]

Hi QE developers:

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.

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.


  ! 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

!Changes below

  !              "vdw-df2"="sla+pw+rw86+vdw2"   = vdW-DF2
  !              "vdw-df-c09"="sla+pw+c09x+vdw1"
  !              "vdw-df2-c09"="sla+pw+c09x+vdw2"

Thanks for all your work on QE!

Michael Sullivan
Department Director, Materials Science & Engineering
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg<mailto:michael at ihpc.a-star.edu.sg>
http://www.sullivan.sg/
http://www.ihpc.a-star.edu.sg/





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