selecting a few atoms (not all) for the ACBN0 method

[louis161789]

Dear developers,

I have a quick question: does the PAOFLOW package allow users to select which atomic orbitals to be used for the ACBN0 method?

For example, in the acbn0 example, we have MgO. It seems that the code automatically takes the pseudo atomic orbitals from both Mg and O atoms, and proceeds to compute the corresponding U and J terms.

Now if I have a material, let's say, ABO, and the projected density of states show that B and O atoms contribute the most to the bands near the Fermi energy (around the band gap), if I would like to only use B and O atoms for constructing U and J without taking A atom into account, is that doable in the PAOFLOW package in an easy way such that using an argument for the ACBN0 routine? or one needs to modify the codes, if so, which subroutines should I touch and modify?

I have tried to set the Hubbard U term of A atom to zero in each iteration, but I think this differs from the situation where the A atom is not taken into account at the beginning because the localized basis of A atom would not be entered into the electron repulsion integral.

Thank you for your time and effort in advance. I would appreciate it if there is any guidance on how to select a few specific atoms (not all the atoms) for the ACBN0 method.

Thanks, I-Te