def hydrogen():
#Distance of the nucley from grid center
a = 1.0
#Nuclear charges on centers AB
Za = 1
Zb = 0
#Set polaization. 1 Unpolarized, 2 Polarized
pol = 1
Nmo = [[1]]
N = [[1]]
optKS = {
"interaction_type": "ni",
"SYM": False,
"FRACTIONAL": True,
}
#Grid Options
NP = 7 #Number of points per block
NM = [4, 4] #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()
return KS
#Nuclear charges on centers AB
Za = 1
Zb = 1
#Set polaization. 1 Unpolarized, 2 Polarized
pol = 1
Nmo = [[1]]
N = [[1]]
optKS = {
"interaction_type": "ni",
"SYM": True,
"FRACTIONAL": True,
}
#Grid Options
NP = 7 #Number of points per block
NM = [4, 4] #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(optKS)
print(f" Total Energy: {KS.E.E}")