About double counting correction in DFT-based calculations

Dear all,

I have a question regarding the example that uses FPLO to simulate NiO L-edge XAS found in the previous Heidelberg workshops (2019). I am working on photoelectron spectroscopy of cobaltates and nickelates and I am trying to use Quanty to perform cluster calculations starting from DFT calculations performed with Wien2k. By using Wien2wannier/wannier90 and some python coding, I can now obtain a tight binding hamiltonian correctly implemented in Quanty and, by following your very helpful example on NiO, I can simulate XPS spectra for these compounds. However, I still miss to correctly implement the double counting correction. Specifically, I don't understand how the function CalculateRho works and in general how to compute the mean field operators starting from a hamiltonian in the form of HDFTLarge. Could you please help me out in this task by specifying what CalculateRho does and what is the general idea behind it? Thanks for the attention.

With kind regards, Roberto Fantin