def __init__(self,
l=10,
grid_length=10,
num_grid_points=201,
alpha=1.0,
a=0.25,
Omega=0.25,
omega=2,
epsilon0=1,
nparticles=2,
antisymmetrize=True):
self.potential = ODQD.HOPotential(Omega)
odho = ODQD(l,
grid_length,
num_grid_points,
a,
alpha,
potential=self.potential)
self.system = GeneralOrbitalSystem(n=nparticles,
basis_set=odho,
anti_symmetrize=antisymmetrize)
self.nparticles = nparticles
self.Omega = Omega
self.omega = omega
self.epsilon0 = epsilon0
def __init__(self,
l=10,
grid_length=10,
num_grid_points=201,
alpha=1.0,
a=0.25,
Omega=0.25,
omega=2,
epsilon0=1,
nparticles=2,
potential=None,
antisymmetrize=False):
self.potential = ODQD.HOPotential(Omega)
self.system = ODQD(l,
grid_length,
num_grid_points,
a,
alpha,
potential=self.potential)
self.nparticles = nparticles
self.Omega = Omega
self.omega = omega
self.epsilon0 = epsilon0
def get_odho():
n = 2
l = 10
grid_length = 5
num_grid_points = 1001
omega = 1
odho = GeneralOrbitalSystem(
n,
ODQD(
l, grid_length, num_grid_points, potential=ODQD.HOPotential(omega)
),
)
return odho
def test_spin_squared():
n = 2
l = 2
dim = 2
spas = SpatialOrbitalSystem(n, RandomBasisSet(l, dim))
spas = SpatialOrbitalSystem(
n, ODQD(l, 8, 1001, potential=ODQD.HOPotential(1)))
gos = spas.construct_general_orbital_system(a=[1, 0], b=[0, 1])
overlap = spas.s
overlap_sq = np.einsum("pr, qs -> pqrs", overlap, overlap)
a = gos._basis_set.a
b = gos._basis_set.b
aa = np.kron(a, a)
ab = np.kron(a, b)
ba = np.kron(b, a)
bb = np.kron(b, b)
triplets = [aa, 1 / np.sqrt(2) * (ab + ba), bb]
singlet = [1 / np.sqrt(2) * (ab - ba)]
# S^2 with alpha = [1, 0]^T and beta = [0, 1]^T
S_sq_spin = np.zeros((4, 4))
S_sq_spin[0, 0] = 2
S_sq_spin[3, 3] = 2
S_sq_spin[1, 1] = 1
S_sq_spin[2, 2] = 1
S_sq_spin[1, 2] = 1
S_sq_spin[2, 1] = 1
S_sq_spin = S_sq_spin.reshape(2, 2, 2, 2)
for trip in triplets:
# Check that the eigenvalue of all triplet states is 2
np.testing.assert_allclose(trip.T @ S_sq_spin.reshape(4, 4) @ trip, 2)
# Check that the eigenvalue of the singlet state is 0
np.testing.assert_allclose(
singlet[0].T @ S_sq_spin.reshape(4, 4) @ singlet[0], 0)
def save_data(system, system_name):
np.save(f"{system_name}_dipole_moment", system.dipole_moment)
np.save(f"{system_name}_h", system.h)
np.save(f"{system_name}_u", system.u)
np.save(f"{system_name}_spf", system.spf)
n = 2
l = 20
grid_length = 5
num_grid_points = 1001
omega = 1
odho = ODQD(n, l, grid_length, num_grid_points)
odho.setup_system(potential=ODQD.HOPotential(omega))
save_data(odho, "odho")
length_of_dw = 5
oddw = ODQD(n, l, 6, num_grid_points)
oddw.setup_system(potential=ODQD.DWPotential(omega, length_of_dw))
save_data(oddw, "oddw")
weight = 1
center = 0
deviation = 2.5
odgauss = ODQD(n, l, 20, num_grid_points)
odgauss.setup_system(
potential=ODQD.GaussianPotential(weight, center, deviation, np=np))