[CP2K-user] How get squared MO-cubes?

Travis polla... at gmail.com
Wed Oct 14 22:37:25 UTC 2020


Modify the subtraction routine in cubecruncher to * instead of -. Recompile.





On Wednesday, October 14, 2020 at 3:32:02 PM UTC-4 Lucas Lodeiro wrote:

> Hi all,
> I compile cubecruncher, but I cannot find the way to get the density 
> probability of MO-cube... cubecrunches enables to subtract or multiply by a 
> given factor the different cubes... but not multiply a cube by itself.
> I need to obtain MO-density profiles, but only I can get is the 
> MO-amplitude probability profile.
> There is a simple way to obtain this?
> Regards
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