[Wien] inverse participation ratio

[Víctor Luaña Cabal]

Pavel,

If you can compute the electron density on a grid of points in
any region you can integrate it to get the total charge. You can
do the sampling of the grid using wien2k. For the integration
you can use critic2:

integration of the density:
Yu, M. and Trinkle, D., J. Chem. Phys. 134 (2011) 064111.

critic2:
Otero-de-la-Roza, A. et al., Comput. Phys. Commun. 180 (2009) 157–166.
Otero-de-la-Roza, A. et al., Comput. Phys. Commun. 185 (2014) 2232--2248.

critic2 is distributed free in source code by the CPC. If you
don't have access to the CPC ask for the code.

critic let's you analyze the electron density and integrate it.
With a good grid you can use vsd to plot the density in a 3D space.

Regards,
       Dr. Víctor Luaña
--
       \|/a "Oh, The cheapness of mindless calculation in modern age"
      |^.^|      (Roger Penrose, The Emperor's new mind)
+-!OO--\_/--OO!------------------------------+-----------------------
!            Dr. Víctor Luaña                  !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
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