[CP2K-user] [CP2K:18367] extract hamiltonian from CP2K

Binquan Luan bqluan at gmail.com
Fri Jan 20 18:21:23 UTC 2023

Dear all, please help provide pointers to the following question:
Is it possible to extract the electronic structure Hamiltonian from CP2K 
for a PBC calculation such that we get the one body and two body integrals 
along with any energy shifts to reconstruct the Hamiltonian? 

Thanks a lot!

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