CO LDA

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

#Distance of the nucley from grid center
a =  2.12707573 / 2

#Nuclear charges on centers AB
Za  = 8
Zb = 6

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

Nmo = [[5], [2]]
N   = [[10],[4]]

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

#Grid Options
NP = 7 #Number of points per block
NM =  [16,16] #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({
        "alpha" : 0.2
      })

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

 iter    Total Energy     HOMO Eigenvalue         Res

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

    1      -166.17653      +3.85098e-02       +1.00000e+00
    2      -152.61827      -7.58870e-02       +8.88377e-02
    3      -142.19491      -2.30085e-01       +7.33033e-02
    4      -133.59140      -3.34899e-01       +6.44017e-02
    5      -126.89214      -3.58781e-01       +5.27949e-02
    6      -122.55250      -3.74701e-01       +3.54105e-02
    7      -119.66968      -3.81800e-01       +2.40898e-02
    8      -117.68735      -3.82429e-01       +1.68441e-02
    9      -116.28788      -3.79183e-01       +1.20345e-02
   10      -115.28271      -3.74072e-01       +8.71919e-03
   11      -114.66753      -3.73817e-01       +5.36495e-03
   12      -113.99060      -3.63055e-01       +5.93845e-03
   13      -113.61324      -3.58188e-01       +3.32144e-03
   14      -113.32633      -3.53767e-01       +2.53172e-03
   15      -113.11276      -3.50057e-01       +1.88810e-03
   16      -112.95364      -3.47006e-01       +1.40870e-03
   17      -112.83465      -3.44524e-01       +1.05462e-03
   18      -112.74541      -3.42523e-01       +7.91480e-04
   19      -112.67837      -3.40919e-01       +5.95013e-04
   20      -112.62792      -3.39639e-01       +4.47876e-04
   21      -112.58993      -3.38622e-01       +3.37426e-04
   22      -112.56130      -3.37816e-01       +2.54361e-04
   23      -112.53971      -3.37178e-01       +1.91802e-04
   24      -112.52344      -3.36674e-01       +1.44638e-04
   25      -112.51117      -3.36276e-01       +1.09054e-04
   26      -112.50192      -3.35963e-01       +8.21957e-05
   27      -112.49496      -3.35715e-01       +6.19189e-05
   28      -112.48971      -3.35520e-01       +4.66115e-05
   29      -112.48577      -3.35367e-01       +3.50581e-05
   30      -112.48281      -3.35246e-01       +2.64905e-05
   31      -112.48058      -3.35151e-01       +2.14108e-05
   32      -112.47892      -3.35076e-01       +1.72917e-05
   33      -112.47767      -3.35017e-01       +1.39547e-05
   34      -112.47674      -3.34970e-01       +1.12533e-05
   35      -112.47604      -3.34934e-01       +9.06948e-06
 Total Energy: -112.47604334096278

Compare againts CCCBDB LDA Energy: Etot -112.748985