Oxygen LDA

import numpy as np
from CADMium import Psgrid
from CADMium import Kohnsham

#Distance of the nucley from grid center
a =  1.0

#Nuclear charges on centers AB
Za  = 8
Zb = 0

#Set polaization. 1 Unpolarized, 2 Polarized
pol = 1

Nmo = [[2],[2]]
N   = [[4],[4]]

optKS = {
         "interaction_type" : "dft",
         "SYM" : False,
         "FRACTIONAL" : False,
         }

#Grid Options
NP = 7 #Number of points per block
NM =  [10,10] #Number of blocks [angular, radial]
L = np.arccosh(15./a) #Maximum radial coordinate value
loc = np.array(range(-4,5)) #Non inclusive on upper bound

#Create and initialize grid object
grid = Psgrid(NP, NM, a, L, loc)
grid.initialize()

#Kohn Sham object
KS = Kohnsham(grid, Za, Zb, pol, Nmo, N, optKS)
KS.scf()

print(f" Total Energy: {KS.E.E}")

 iter    Total Energy     HOMO Eigenvalue         Res

-----------------------------------------------------------

    1      -97.38518      +4.09431e-02       +1.00000e+00
    2      -76.76286      -1.19860e+00       +2.68650e-01
    3      -76.25430      -6.74205e-01       +1.30179e-02
    4      -75.29033      -4.76172e-01       +1.28034e-02
    5      -74.76910      -3.92386e-01       +6.97111e-03
    6      -74.63917      -3.53979e-01       +1.74087e-03
    7      -74.46442      -3.36203e-01       +2.34675e-03
    8      -74.43862      -3.27945e-01       +4.49173e-04
    9      -74.42824      -3.24290e-01       +2.42419e-04
   10      -74.42553      -3.22561e-01       +1.28093e-04
   11      -74.42502      -3.21757e-01       +6.66725e-05
   12      -74.42513      -3.21380e-01       +3.42829e-05
   13      -74.42533      -3.21204e-01       +1.74472e-05
   14      -74.42549      -3.21121e-01       +8.80796e-06
 Total Energy: -74.42549267778712

Compare againts NIST Energy: -74.473077