Closed matthew-hennefarth closed 1 month ago
Currently MC-PDFT energy decomposition for hybrid functionals is not implemented (see these lines).
Should be implementable since the MC-PDFT energy, hybrid or not, is given by
$$ E^{PDFT} = V^{nuc} + E^{1e} + E^{coul} + \lambda E^{ncwfn} + (1-\lambda) E^{ot} $$
Here, $\lambda$ is the hybrid parameter. I believe the function can be generalized to this, but it should be documented properly if the values returned are $lambda$ scaled or not.
Currently MC-PDFT energy decomposition for hybrid functionals is not implemented (see these lines).
Should be implementable since the MC-PDFT energy, hybrid or not, is given by
$$ E^{PDFT} = V^{nuc} + E^{1e} + E^{coul} + \lambda E^{ncwfn} + (1-\lambda) E^{ot} $$
Here, $\lambda$ is the hybrid parameter. I believe the function can be generalized to this, but it should be documented properly if the values returned are $lambda$ scaled or not.