import numpy as np
from openfermioncirq.experiments.hfvqe.gradient_hf import (rhf_func_generator,
rhf_minimization)
from openfermioncirq.experiments.hfvqe.molecular_example import make_h6_1_3
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)
