F_2 LDAΒΆ
[2]:
import numpy as np
from CADMium import Psgrid
from CADMium import Kohnsham
#Distance of the nucley from grid center
a = 2.61 / 2
#Nuclear charges on centers AB
Za = 9
Zb = 9
#Set polaization. 1 Unpolarized, 2 Polarized
pol = 1
Nmo = [[5], [4]]
N = [[10],[8]]
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(10./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" : 0.1
})
print(f" Total Energy: {KS.E.E}")
iter Total Energy HOMO Eigenvalue Res
-----------------------------------------------------------
1 -319.01838 +1.60351e-01 +1.00000e+00
2 -302.67085 +1.60118e-02 +5.40109e-02
3 -282.78688 -1.08019e-01 +7.03143e-02
4 -267.70349 -2.27884e-01 +5.63437e-02
5 -256.07324 -3.16335e-01 +4.54177e-02
6 -246.65516 -3.80504e-01 +3.81832e-02
7 -238.91135 -4.25934e-01 +3.24129e-02
8 -232.50125 -4.56875e-01 +2.75702e-02
9 -227.17430 -4.76684e-01 +2.34487e-02
10 -222.73492 -4.88035e-01 +1.99312e-02
11 -219.02643 -4.93047e-01 +1.69317e-02
12 -215.92174 -4.93396e-01 +1.43788e-02
13 -213.31697 -4.90393e-01 +1.22108e-02
14 -211.12693 -4.85059e-01 +1.03731e-02
15 -209.28154 -4.78182e-01 +8.81778e-03
16 -208.01295 -4.77901e-01 +6.09857e-03
17 -206.34999 -4.62871e-01 +8.05893e-03
18 -205.23835 -4.54225e-01 +5.41635e-03
19 -204.29112 -4.45680e-01 +1.58033e-02
20 -203.45379 -4.31665e-01 +4.11562e-03
21 -202.98892 -4.31521e-01 +2.29010e-03
22 -202.15114 -4.20401e-01 +4.14432e-03
23 -201.66665 -4.15125e-01 +2.40243e-03
24 -201.24346 -4.09109e-01 +2.10286e-03
25 -200.87369 -4.03246e-01 +1.84084e-03
26 -200.55233 -3.97815e-01 +1.60234e-03
27 -200.27343 -3.92862e-01 +1.39263e-03
28 -200.03116 -3.88367e-01 +1.21113e-03
29 -199.82045 -3.84301e-01 +1.05450e-03
30 -199.63695 -3.80632e-01 +9.19198e-04
31 -199.47694 -3.77326e-01 +8.02137e-04
32 -199.33727 -3.74354e-01 +7.00678e-04
33 -199.21523 -3.71685e-01 +6.12595e-04
34 -199.10851 -3.69291e-01 +5.36004e-04
35 -199.01511 -3.67147e-01 +4.69310e-04
36 -198.93331 -3.65227e-01 +4.11160e-04
37 -198.86164 -3.63510e-01 +3.60401e-04
38 -198.79881 -3.61975e-01 +3.16045e-04
39 -198.74371 -3.60604e-01 +2.77251e-04
40 -198.69537 -3.59379e-01 +2.43294e-04
41 -198.65295 -3.58285e-01 +2.13549e-04
42 -198.61571 -3.57310e-01 +1.87478e-04
43 -198.58302 -3.56439e-01 +1.64615e-04
44 -198.55432 -3.55662e-01 +1.44557e-04
45 -198.52912 -3.54969e-01 +1.26953e-04
46 -198.50698 -3.54352e-01 +1.11497e-04
47 -198.48755 -3.53801e-01 +9.79248e-05
48 -198.47048 -3.53310e-01 +8.60037e-05
49 -198.45549 -3.52872e-01 +7.55311e-05
50 -198.44233 -3.52482e-01 +6.63300e-05
51 -198.43077 -3.52134e-01 +5.84837e-05
52 -198.42062 -3.51823e-01 +5.19780e-05
53 -198.41171 -3.51547e-01 +4.61970e-05
54 -198.40389 -3.51300e-01 +4.10598e-05
55 -198.39703 -3.51080e-01 +3.64948e-05
56 -198.39101 -3.50884e-01 +3.24378e-05
57 -198.38572 -3.50710e-01 +2.88322e-05
58 -198.38109 -3.50554e-01 +2.56276e-05
59 -198.37702 -3.50415e-01 +2.27792e-05
60 -198.37345 -3.50291e-01 +2.02476e-05
61 -198.37033 -3.50181e-01 +1.79977e-05
62 -198.36759 -3.50082e-01 +1.59978e-05
63 -198.36519 -3.49995e-01 +1.42201e-05
64 -198.36308 -3.49916e-01 +1.26400e-05
65 -198.36124 -3.49846e-01 +1.12354e-05
66 -198.35963 -3.49784e-01 +9.98682e-06
Total Energy: -198.35962903765648
Compare against CCCBDB Enerty: Etot = -198.706387