Li2 FOO PDFT InversionΒΆ
[1]:
import numpy as np
import matplotlib.pyplot as plt
from CADMium import Pssolver, Psgrid, Partition, Inverter
import CADMium
a = 2/2
Za, Zb = 1,1
pol = 2
#Set up grid
NP = 7
NM = [4,4]
L = np.arccosh(10/a)
loc = np.array(range(-4,5)) #Stencil outline
grid = Psgrid(NP, NM, a, L, loc)
grid.initialize()
# ALPHA FRAGMENT
Nmo_a = [[1 ,0]];
N_a = [[0.5,0]];
nu_a = 1.0
#Fragment b electrons
Nmo_b = [[1 ,0]];
N_b = [[0.5,0]];
nu_b = 1.0
#Molecular elctron configuration
Nmo_m = [[1,0]]
N_m = [[1,0]]
part = Partition(grid, Za, Zb, pol, Nmo_a, N_a, nu_a, Nmo_b, N_b, nu_b, { "AB_SYM" : True,
"fractional" : True,
# "ENS_SPIN_SYM" : False,
"interaction_type" : "dft",
"kinetic_part_type" : "libxcke",
"hxc_part_type" : "exact",
"k_family" : "gga",
"ke_func_id" : 500,
})
#Setup inverter object
mol_solver = Pssolver(grid, Nmo_m, N_m)
part.inverter = Inverter(grid, mol_solver, { "AB_SYM" : True,
# "ENS_SPIN_SYM" : False,
"use_iterative" : False,
"invert_type" : "wuyang",
"DISP" : False,
})
part.optPartition.isolated = True
part.scf({"disp" : True,
"alpha" : [0.6],
"e_tol" : 1e-8})
part.optPartition.isolated = False
part.scf({"disp" : True,
"alpha" : [0.6],
"max_iter" : 200,
"e_tol" : 2e-8,
"iterative" : False,
"continuing" : True})
----> Begin SCF calculation for *Isolated* Fragments
Total Energy (a.u.)
__________________
Iteration A B res
_______________________________________________________
1 -0.27584 -0.27584 1.000e+00
2 -0.28369 -0.28369 2.330e-01
3 -0.28699 -0.28699 8.915e-02
4 -0.28837 -0.28837 3.597e-02
5 -0.28895 -0.28895 1.482e-02
6 -0.28919 -0.28919 6.158e-03
7 -0.28929 -0.28929 2.568e-03
8 -0.28933 -0.28933 1.073e-03
9 -0.28935 -0.28935 4.485e-04
10 -0.28935 -0.28935 1.876e-04
11 -0.28936 -0.28936 7.847e-05
12 -0.28936 -0.28936 3.283e-05
13 -0.28936 -0.28936 1.374e-05
14 -0.28936 -0.28936 5.752e-06
15 -0.28936 -0.28936 2.408e-06
16 -0.28936 -0.28936 1.008e-06
17 -0.28936 -0.28936 4.223e-07
18 -0.28936 -0.28936 1.769e-07
19 -0.28936 -0.28936 7.410e-08
20 -0.28936 -0.28936 3.105e-08
21 -0.28936 -0.28936 1.301e-08
22 -0.28936 -0.28936 5.454e-09
----> Begin SCF calculation for *Interacting* Fragments
Total Energy (a.u.)
__________________
Iteration A B res
_______________________________________________________
1 -0.25277 -0.25277 1.000e+00
2 -0.26283 -0.26283 1.013e-01
3 -0.26799 -0.26799 4.251e-02
4 -0.27025 -0.27025 1.715e-02
5 -0.27121 -0.27121 6.872e-03
6 -0.27160 -0.27160 2.746e-03
7 -0.27177 -0.27177 1.096e-03
8 -0.27184 -0.27184 4.368e-04
9 -0.27186 -0.27186 1.740e-04
10 -0.27187 -0.27187 6.934e-05
11 -0.27188 -0.27188 2.765e-05
12 -0.27188 -0.27188 1.103e-05
13 -0.27188 -0.27188 4.411e-06
14 -0.27188 -0.27188 1.766e-06
15 -0.27188 -0.27188 7.088e-07
16 -0.27188 -0.27188 2.851e-07
17 -0.27188 -0.27188 1.150e-07
18 -0.27188 -0.27188 4.650e-08
19 -0.27188 -0.27188 1.886e-08