def test_system_derivative_psi_term_3d():
num_particles = 1
num_dimensions = 3
alpha = 1.0
beta = 1.0
a = 0.0
s = System(num_particles, num_dimensions, alpha, beta, a)
positions = np.zeros(shape=(num_particles, num_dimensions))
for _ in range(50):
alpha = np.random.uniform(1e-3, 10)
beta = np.random.uniform(1e-3, 10)
s.alpha = alpha
s.beta = beta
x = np.random.uniform(-20, 20)
y = np.random.uniform(-20, 20)
z = np.random.uniform(-20, 20)
positions[0, 0] = x
positions[0, 1] = y
positions[0, 2] = z
wf = s.derivative_psi_term(positions)
assert wf == pytest.approx((-x**2 - y**2 - beta * z**2), abs=1e-12)
def test_system_wavefunction_3d():
num_particles = 1
num_dimensions = 3
alpha = 1.0
beta = 1.0
a = 0.0
s = System(num_particles, num_dimensions, alpha, beta, a)
positions = np.zeros(shape=(num_particles, num_dimensions))
for _ in range(50):
alpha = np.random.uniform(1e-3, 10)
beta = np.random.uniform(1e-3, 10)
s.alpha = alpha
s.beta = beta
x = np.random.uniform(-20, 20)
y = np.random.uniform(-20, 20)
z = np.random.uniform(-20, 20)
positions[0, 0] = x
positions[0, 1] = y
positions[0, 2] = z
wf = s.single_particle_function(positions)
assert wf == pytest.approx(np.exp(-alpha *
(x**2 + y**2 + beta * z**2)),
abs=1e-14)
