"quadrupole" corrections for non-neutral systems?

[Peng]

Hi all,

I'm wondering if it's currently possible with CP2K to apply a correction for
non-neutral periodic system as in Eq. 14 of G. Makov & M. C. Payne, Phys 
Rev B
51 4014 (1995), which involves determining the center of charge as well as 
an
integration: \int_cell dr^3 \rho(r) r^2. I assume the first part is just 
related
to the total system dipole calculated with respect to the origin of the
coordinate system (CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS / 
REFERENCE =
0), but how should I go about computing the integral? If it's not directly
supported, can someone please give some quick pointers on where and how to 
hook
into the each MD step to implement this? Any suggestions would be really
helpful. Thank you very much!

Best regards,

Peng
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