def test_rhf_func_gen():
rhf_objective, molecule, parameters, _, _ = make_h6_1_3()
ansatz, energy, _ = rhf_func_generator(rhf_objective)
assert np.isclose(molecule.hf_energy, energy(parameters))
ansatz, energy, _, opdm_func = rhf_func_generator(rhf_objective,
initial_occ_vec=[1] * 3 +
[0] * 3,
get_opdm_func=True)
assert np.isclose(molecule.hf_energy, energy(parameters))
test_opdm = opdm_func(parameters)
u = ansatz(parameters)
initial_opdm = np.diag([1] * 3 + [0] * 3)
final_odpm = u @ initial_opdm @ u.T
assert np.allclose(test_opdm, final_odpm)
result = rhf_minimization(rhf_objective, initial_guess=parameters)
assert np.allclose(result.x, parameters)
def test_energy_from_opdm():
"""Build test assuming sampling functions work"""
rhf_objective, molecule, parameters, obi, tbi = make_h6_1_3()
unitary, energy, _ = rhf_func_generator(rhf_objective)
parameters = np.array([0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9])
initial_opdm = np.diag([1] * 3 + [0] * 3)
final_opdm = unitary(parameters) @ initial_opdm @ unitary(
parameters).conj().T
test_energy = energy_from_opdm(final_opdm,
constant=molecule.nuclear_repulsion,
one_body_tensor=obi,
two_body_tensor=tbi)
true_energy = energy(parameters)
assert np.allclose(test_energy, true_energy)
# # now make a separate folder for each of 50 points along a line
bond_distances = numpy.linspace(0.5, 2.5, 6)
for bb in bond_distances:
print(bb)
local_dir = 'bond_distance_{:.1f}'.format(bb)
os.mkdir(local_dir)
os.chdir(local_dir)
molecule = molecule_generator[n](bb)
rhf_objective, S, HCore, TEI = make_rhf_objective(molecule)
numpy.save("overlap.npy", S)
numpy.save("h_core.npy", HCore)
numpy.save("tei.npy", TEI)
ansatz, energy, gradient = rhf_func_generator(rhf_objective)
scipy_result = rhf_minimization(rhf_objective)
print(molecule.hf_energy)
print(scipy_result.fun)
assert numpy.isclose(molecule.hf_energy, scipy_result.fun)
numpy.save("parameters.npy", numpy.asarray(scipy_result.x))
initial_opdm = numpy.diag([1] * rhf_objective.nocc +
[0] * rhf_objective.nvirt)
unitary = ansatz(scipy_result.x)
final_opdm = unitary @ initial_opdm @ numpy.conjugate(unitary).T
assert numpy.isclose(rhf_objective.energy_from_opdm(final_opdm),
scipy_result.fun)
numpy.save("true_opdm.npy", numpy.asarray(final_opdm))
molecule.filename = os.path.join(os.getcwd(), molecule.name)