O_2 LDAΒΆ
[7]:
import numpy as np
from CADMium import Psgrid
from CADMium import Kohnsham
#Distance of the nucley from grid center
a = 2.27296258 / 2
#Nuclear charges on centers AB
Za = 8
Zb = 8
#Set polaization. 1 Unpolarized, 2 Polarized
pol = 1
Nmo = [[5], [3]]
N = [[10],[6]]
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 -209.13991 -3.72546e-01 +1.00000e+00
2 -201.12253 -5.20905e-01 +3.98632e-02
3 -193.50441 -6.26693e-01 +3.93692e-02
4 -186.97029 -7.17534e-01 +3.49474e-02
5 -181.38677 -7.95452e-01 +3.07824e-02
6 -176.61573 -8.61736e-01 +2.70137e-02
7 -172.53687 -9.17709e-01 +2.36405e-02
8 -169.04783 -9.64692e-01 +2.06394e-02
9 -166.06178 -1.00393e+00 +1.79815e-02
10 -163.50502 -1.03657e+00 +1.56372e-02
11 -161.31489 -1.06360e+00 +1.35767e-02
12 -159.43805 -1.08590e+00 +1.17716e-02
13 -157.82905 -1.10424e+00 +1.01946e-02
14 -156.44913 -1.11926e+00 +8.82029e-03
15 -155.26289 -1.11971e+00 +7.64015e-03
16 -154.21904 -1.14202e+00 +6.76865e-03
17 -153.35367 -1.14994e+00 +5.64299e-03
18 -152.60769 -1.15633e+00 +4.88821e-03
19 -151.96646 -1.16143e+00 +4.21954e-03
20 -151.40975 -1.16547e+00 +2.03707e-02
21 -150.78964 -1.16454e+00 +4.11242e-03
22 -150.43080 -1.16476e+00 +2.50885e-03
23 -150.18831 -1.17285e+00 +2.08325e-03
24 -149.88314 -1.17421e+00 +2.03602e-03
25 -149.62090 -1.17530e+00 +1.75270e-03
26 -149.39481 -1.17607e+00 +1.51338e-03
27 -149.19977 -1.17661e+00 +1.30723e-03
28 -149.03143 -1.17694e+00 +1.14984e-03
29 -148.88606 -1.17713e+00 +1.01961e-03
30 -148.76047 -1.17720e+00 +9.04154e-04
31 -148.65190 -1.17718e+00 +8.01792e-04
32 -148.55800 -1.17709e+00 +7.11035e-04
33 -148.47676 -1.17695e+00 +6.30566e-04
34 -148.40642 -1.17678e+00 +5.59219e-04
35 -148.34550 -1.17658e+00 +4.95956e-04
36 -148.29271 -1.17637e+00 +4.39861e-04
37 -148.24694 -1.17615e+00 +3.90117e-04
38 -148.20724 -1.17593e+00 +3.46004e-04
39 -148.17279 -1.17571e+00 +3.06882e-04
40 -148.14288 -1.17550e+00 +2.72188e-04
41 -148.11690 -1.17529e+00 +2.41420e-04
42 -148.09432 -1.17509e+00 +2.14132e-04
43 -148.07469 -1.17490e+00 +1.89930e-04
44 -148.05762 -1.17473e+00 +1.68464e-04
45 -148.04277 -1.17456e+00 +1.49424e-04
46 -148.02984 -1.17441e+00 +1.32534e-04
47 -148.01858 -1.17426e+00 +1.17552e-04
48 -148.00878 -1.17413e+00 +1.04261e-04
49 -148.00023 -1.17400e+00 +9.24698e-05
50 -147.99278 -1.17389e+00 +8.20077e-05
51 -147.98628 -1.17378e+00 +7.27236e-05
52 -147.98062 -1.17369e+00 +6.44838e-05
53 -147.97567 -1.17360e+00 +5.71691e-05
54 -147.97135 -1.17352e+00 +5.06739e-05
55 -147.96759 -1.17345e+00 +4.49041e-05
56 -147.96429 -1.17338e+00 +3.97762e-05
57 -147.96142 -1.17332e+00 +3.52154e-05
58 -147.95891 -1.17327e+00 +3.11555e-05
59 -147.95671 -1.17322e+00 +2.75372e-05
60 -147.95479 -1.17317e+00 +2.43085e-05
61 -147.95311 -1.17313e+00 +2.14232e-05
62 -147.95165 -1.17309e+00 +1.88417e-05
63 -147.95036 -1.17306e+00 +1.65305e-05
64 -147.94924 -1.17303e+00 +1.44625e-05
65 -147.94826 -1.17300e+00 +1.26173e-05
66 -147.94740 -1.17298e+00 +1.09793e-05
67 -147.94665 -1.17295e+00 +9.53651e-06
Total Energy: -147.94664735258655
Compare againts CCCBDB Energy: Etot = -149.650890