[Wien] Laplacian of the electron density in WIEN08.3

[Peter Blaha]

Hups!

Apparently this useful (but undocumented) option was gone when we
reorganized this subroutine, and I missed that it was thrown out.

Anyway, I suggest you put it in again as option 37 like :

....
       else IF (IGRAD .EQ. 36) THEN

       exu = 0d0
       exd = 0d0

       pi = 4d0*datan(1d0)
       vxu = (3d0/(8d0*pi*fu))**(1d0/3d0)
       vxd = (3d0/(8d0*pi*fd))**(1d0/3d0)

       RETURN
!
! potential option 37: for analysing (laplace rho)
!                      case.vns and case.vsp contains laplace rho in terms of YLM
!
       else IF(IGRAD.EQ.37) THEN
       vxu=g2u
       vxd=g2d
       exu=0.d0
       exd=0.d0
       RETURN
!
! potential option 40: HPBE GGA test
!
....



Georg Eickerling schrieb:
> Dear WIEN users,
> 
> I  recently upgraded from WIEN08.1 to version 08.3 and I am trying 
> to calculate the Laplacian of the electron density.
> 
> However, with the "old" strategy, putting option 36 and R2V in 
> case.in0 I obviously do not obtain the Laplacian of the electron 
> density in the r2v file.
> 
> I checked the sources of LAPW0 and the file vxclm2.f has been 
> changed at the position were before the option 36 was mentioned to 
> provide the Laplacian of rho.
> 
> Is there still a way to obtain nabla^2 rho on a grid?
> 
> 
> Thank you in advance for your help
> 
> Georg Eickerling
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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