MC-PDFT Hybrid Energy Decomposition #76
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MatthewRHermes
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MC-PDFT Hybrid Energy Decomposition
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Address #65.
Now
get_energy_decompositionreturnse_nuc,e_1e,e_coul,e_otx/e_otxc,e_otc,e_ncwfn, but if the energy is computed with a hybrid functional, it returns the properly scalede_otx/e_otxc,e_otc,e_ncwfnterms such that the energy of each state is the sum of all elements returned.Note that
get_energy_decompositionfor non-hybrid functional returns the fulle_ncwfnand the energy of each state is equal to the sum of elements excepte_ncwfn(prior behavior).