Inverse Participation Ratio

[JQ]

Dear CP2K developer,

As mentioned, I am interested to compute the Inverse Participation Ratio 
(IPR) of Molecular Orbital states. For example, ith MO state has its IPR 
as: 
\sum_{j} (c_{ij})^{4} / (\sum_{j} (c_{ij})^{2})^{2}, where c_{ij} refers to 
the expansion coefficient of the ith state in Gaussian-type orbital.

My question is that are the PDOS components given by CP2K basically the 
(c_{ij})^{2} of the MOs? 

If that is the case, I could print out all the components (px, py, pz and 
so on) of individual atom by FORCE_EVAL/DFT/PRINT/PDOS/COMPONENTS
Thereafter, I could compute the IPR required. 

Please correct me if I have made any mistake in my interpretation. It will 
be helpful if the other users could also point out how to print out the 
expansion coefficient of Kohn-Sham state in GTOs. Thank you.

On Wednesday, 3 June 2015 13:38:56 UTC+3, JQ wrote:
>
> Dear CP2K developer,
>
> Could I check with you that is there a ready made routine for the 
> computation of Inverse Participation Ratio (IPR) for the MO states?
>
> Thanks.
>
> Best,
> JQ
>
>
>
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