[Pw_forum] Extracting the kinetic energy from the one-electron contribution

[Lorenzo Paulatto]

On Mon, May 18, 2009 14:04, Lorenzo Paulatto wrote:
>  On Mon, May 18, 2009 13:40, Passerone, Daniele wrote:
> >  So probably the kin. energy density, as output of pp.x would be the
> > best of all  worlds...

I report here, for future reference, what we've discussed in private: the
function plot_num=8 of pp.x, which plots the Electron Localization
Function, actually computes the local density of kinetic energy
(PP/elf.f90).

It lacks the ultrasoft ionic terms, which could be implemented in the
total kinetic energy but are not easily defined in the K density.

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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