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

[Lorenzo Paulatto]

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...

Grepping a bit I've found that the postprocessing and totally unrelated
utility pw2casino *does* compute the kinetic energy: you can use it to
postprocess you data and get the total kinetic energy.

If you want it as a density, I think it should be feasible to combine the
pw2casino part of the code with the local_dos.f90 code used by pp.x to
plot wavefunction-related quantities. The latter has grown a bit messy,
though: I can't understand half of what it's doing myself.

>  then one could integrate over all space, layer by layer, etc...

This would be nice, let's wait a bit and see if someone has done it
already... I've seen it happening more than once.

regards

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



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