I’ve got a python code that first runs a self-consistent DFT energy calculation with a density fitted range-separated hybrid, and then reoptimizes the excited state orbitals. The reoptimization uses a JK object based on the basis set from the original calculation.
I would like to use the JK object from the initial calculation for the later calculations to avoid doubling a large memory object. Despite looking everwhere, and despite being fairly confident it must be available, I could not seem to find out how to do this.
tl;dr - I have a DFT wfn and would like to access its existing JK object via python.
All the best,