[Wien] ELF calculation

[Víctor Luaña Cabal]

* Bon, Marta <Marta.Bon at empa.ch> [2018-06-11 10:09:37 +0000]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic energy density).
> 
> Is there anyone that can tell me how to print this quantity out? (Wien2K v. 13.1 PBE+U calculation).
> 
> This is the section in the Critic2 manual for the ELF calculation:
> 
> load rho.clmsum
> load tau.clmsum
> load as "0.348282306469781*$1^(-5/3)" n1 n2 n3
> load as "0.125 * $g1^2 / $1" n1 n2 n3
> load as "$1^(5/3) * ($2 - $4)" n1 n2 n3
> load as "1/(1+$5^2)" n1 n2 n3
> cube grid field 6 file elf.cube
> 
> where n1, n2 and n3 are the number of points in the new grid. 
> 
Marta,

The load orders in critic2 are exactly that: load the files written by
ither codes. In this case wien2k is the creator of data and critic2 uses
the data. In our jargon (QTAIM speak) rho is the electron density, but I
don't recognize right now what is tau for. Maybe are you trying to use
\eta (the ELF common designation)?

With the "load as" orders you are manipilating algrebraically the
properties. The $1 designates the data first read in (rho in your case)
and (n1,n2,n3) defines the new grid you want to create with your data.

Alberto Otero-de-la-Roza is the genial programmer of the new capacities
of critic2. He may add to my answer.

Good luck using critic,
                      Víctor Luaña
--
    .  .    "Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===================================+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:  <victor at fluor.quimica.uniovi.es>  ! a comitee equals the CI of its
! phone: +34-984080927    fax: +34-985103125 ! worst divided by the number
+--------------------------------------------+ of members
 GroupPage: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: 0000-0003-4585-4627; RID: H-2045-2015