def make_basis(R, params):
nuclei = [
hgto.Nucleus(1.0, [-R / 2, 0.0, 0.0]),
hgto.Nucleus(1.0, [R / 2, 0.0, 0.0]),
]
basis = []
for sigma in params:
for n in nuclei:
basis.append(hgto.HGTO(sigma, origin=n.position))
return basis, nuclei
def make_basis(params):
A = 1.7
R = A / numpy.sqrt(3.0)
nuclei = [
hgto.Nucleus(1.0, [R, 0.0, 0.0]),
hgto.Nucleus(1.0, [-R / 2, A / 2, 0.0]),
hgto.Nucleus(1.0, [-R / 2, -A / 2, 0.0]),
]
basis = []
for sigma in params:
for n in nuclei:
basis.append(hgto.HGTO(sigma, origin=n.position))
return basis, nuclei
def make_basis(R, params):
nuclei = [
hgto.Nucleus(2.0, [-R / 2, 0.0, 0.0]),
hgto.Nucleus(1.0, [R / 2, 0.0, 0.0]),
]
N = len(params) // 2
sigma_He = params[0:N]
sigma_H = params[N:]
basis = []
for sigma in sigma_He:
basis.append(hgto.HGTO(sigma, origin=nuclei[0].position))
for sigma in sigma_H:
basis.append(hgto.HGTO(sigma, origin=nuclei[1].position))
return basis, nuclei
def equation(basis):
B = len(basis)
H = numpy.zeros((B, B))
S = numpy.zeros((B, B))
n = hgto.Nucleus(1.0)
for i in range(B):
for j in range(B):
bi = basis[i]
bj = basis[j]
S[i, j] = hgto.overlap(bi, bj)
H[i, j] = hgto.kinetic(bi, bj) + hgto.nuclear_attraction(bi, bj, n)
return (H, S)