About the 'atomic_dipole.npy' file #3209
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SeyongChoi
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Hi, I have question about the 'atomic_dipole.npy' file format to use dipole(polar) model or long-range DP model.
I am wondering how to make the 'atomic_dipole.npy' file.
I've checked the 'atomic_dipole.npy' file in
/examples/water_tensor/
as well, but I did not exactly understand what it included.Is it the meaning of the dipole moment of each atom in the systems? or Wanniner centroid?
If it is, how do I get the atomic dipole moment?
$\mu=e\sum_{i}Z_{i}r_{i}-2e\sum_{k}w_{k}$
Does it come from the equation below? (ref. Phys. Chem. Chem. Phys., 2020, 22, 10592)
or is it just dividing the total dipole moment vectors of systems like what I do get the DP model for energy?
And in the example folder, the 'coord.npy' file shape [80, 576] is not the same as the 'atomic_dipole.npy' file shape [80, 192] why it is different?
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