[CP2K-user] Hartree Potential in Terms of AO Matrix

Jason Gray grayj... at gmail.com
Fri Oct 2 00:41:44 UTC 2020


I need to determine the external potential in the atomic orbital basis. I
know that V_Kohn_Sham = V_Hartree + V_XC + V_External, and I see that I can
print the Kohn Sham matrix and the XC matrix in the atomic orbital basis
with AO_MATRICES. Is it possible to do the same with the Hartree potential,
so that I can simply subtract away from V_Kohn_Sham to get V_External? I
see that I can print the "POTENTIAL_ENERGY" in the AO_MATRICES section, but
is this the Hartree energy?

All the best,
Jason Gray

B.S. Physics from Virginia Tech
Physics PhD. Student at Rensselaer Polytechnic Institute
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