I’ve been trying for ages to work out how to do the following:
calcuate energy and wfn object from one SCF method (DFA1)
read the wfn object in and then calculate the non-SCF energy only using a different method (DFA2)
e.g. some pseudo-code would be
EHF, wf = energy(‘HF’, return_wfn=True)
EPBE = energy(‘PBE’, read_wfn=wf, maxiter=1)
Sadly, I can’t work out how to do the second step. Any help would be very much appreciated.
All the best,