[CP2K-user] dipole moment calculation in CP2K

[kris Gu]

Dear all,

I was calculating dielectric constant of water these days using the TIP3P 
water model, but the dipole moment calculated directly by CP2K under

 CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / MM 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/PRINT.html> / DIPOLE 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/PRINT/DIPOLE.html>

can not give me the same number when I use the sum(point 
charge*coordination), and unluckily neither of the dipole moments can give 
me a reasonable  dielectric constant, which I am still debugging ...

Thus I was wondering what kind of method is used in CP2K to calculate the 
dipole, after knowing that maybe I can have a better view of my debugging 
peogress.

Thanks in advance!

Chris
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