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)
def equation(basis, nuclei):
B = len(basis)
H = numpy.zeros((B, B))
S = numpy.zeros((B, B))
total_nuclear_repulsion = 0.0
for i in range(len(nuclei)):
for j in range(i + 1, len(nuclei)):
total_nuclear_repulsion += hgto.nuclear_repulsion(
nuclei[i], nuclei[j])
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)
for n in nuclei:
H[i, j] += hgto.nuclear_attraction(bi, bj, n)
H[i, j] += S[i, j] * total_nuclear_repulsion
return (H, S)