[Wien] ELF calculation

[Víctor Luaña Cabal]

* tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> [2018-06-06 14:11:22 +0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo <http://www.escb2oviedo.com/en/>
and sending abstracts to Sagamore-2018 ends this friday:
<http://www.sagamore2018.ca/abstract-submission/>.

Best regards,
             Víctor Luaña
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