Dipole moment from Wannier functions

Rahul verma rv01... at gmail.com
Wed Jan 31 11:19:57 UTC 2018

Hello Users,

I have performed a BOMD simulation of liquid water using cp2k. I obtained 
128 Wannier centers corresponding to 4 electrons pairs for each of 32 water 
molecules ( 4 * 32).
I have figured out that of these 4 Wannier centers corresponding to valence 
electrons in outer shell of H2O,  2 are around oxygen and 2 are centered 
near hydrogens. I want 
to calculate the dipole moment of OH mode of the each water molecule. I 
would be glad if someone can guide me with the mathematical details ( or 
expression) for the 
calculation of dipole moment of an OH bond (or mode) using these wannier 

Best Regards,
Rahul Verma 
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