Wrong equations for the MLCT on-site energies

[mretegan]

The starting equations used to derive the on-site energies are wrong. The correct equations are:

e_3d_i = U_3d_3d_i * (-NElectrons_3d + 1) / 2
e_L2_i = Delta_3d_L2_i + U_3d_3d_i * NElectrons_3d / 2 - U_3d_3d_i / 2

e_3d_f = -(U_3d_3d_f * NElectrons_3d^2 + 11 * U_3d_3d_f * NElectrons_3d + 60 * U_2p_3d_f) / (2 * NElectrons_3d + 12)
e_2p_f = NElectrons_3d * (U_3d_3d_f * NElectrons_3d + U_3d_3d_f - 2 * U_2p_3d_f * NElectrons_3d - 2 * U_2p_3d_f) / (2 * (NElectrons_3d + 6))
e_L2_f = (2 * Delta_3d_L2_f * NElectrons_3d + 12 * Delta_3d_L2_f  +  U_3d_3d_f * NElectrons_3d^2 - U_3d_3d_f * NElectrons_3d - 12 * U_3d_3d_f  + 12 * U_2p_3d_f * NElectrons_3d  + 12 * U_2p_3d_f) / (2 * (NElectrons_3d + 6))

Thanks to Stefano Agrestini for spotting this!