Hi All,

In Psi4/Numpy it is possible to easily compute a potential (I assume xc remainder potential) for an arbitrary density matrix using VBase, per the example here.

Is there a similarly easy way to calculate the xc *energy*?

EDIT: If there is a similar way to obtain the total energy of a HF, DFT or hybrid-DFT approximation at arbitrary density matrix that would be as good or better!

Obviously I can do this using blocks, a grid, and direct calls to XC routines. But the internal C++ code will be faster and (hopefully) easier.

All the best,

Tim