h_pqrs = molecule.two_body_integrals
Enuc = molecule.nuclear_repulsion
fci_energy = molecule.fci_energy
print(fci_energy)
# OpenFermion Hamiltonian
molecular_hamiltonian = molecule.get_molecular_hamiltonian()
fermion_hamiltonian = get_fermion_operator(molecular_hamiltonian)
qubit_hamiltonian = jordan_wigner(fermion_hamiltonian)
qubit_hamiltonian.compress()
#print('The Jordan-Wigner Hamiltonian in canonical basis follows:\n{}'.format(qubit_hamiltonian))
circuit_list = qubit_hamiltonian
#h_pq, h_pqrs = molecular2sec_quant(h_pq,h_pqrs)
Model = SecondQuantizedHamiltonian(2,
4,
h_pq,
h_pqrs,
nuclear_repulsion=Enuc,
add_spin=True,
anti_symmetric=False)
#Model.get_circuit()
circuit_list2 = Model.circuit_list('vqe')
print('OepnFerm')
for i in circuit_list:
print(i)
print('New')
for i in circuit_list2:
print(i)
from quantum_circuit import QuantumCircuit, SecondQuantizedHamiltonian, PairingHamiltonian, CircuitList, PauliString, X
l = 4 # number of spin orbitals / number of qubits
n = 2 # Number of occupied spin orbitals
Rs = [0.4, 0.74, 1.0, 1.6, 2.2, 2.8]
fci = np.zeros_like(Rs)
hf = np.zeros_like(Rs)
vqe_factors = np.zeros_like(Rs)
for i, R in enumerate(Rs):
h, v, Enuc, E = get_h2_matrix(R)
fci[i] = E['fci']
hf[i] = E['hf']
h2 = SecondQuantizedHamiltonian(n,
l,
h,
v,
nuclear_repulsion=Enuc,
add_spin=True)
for p in h2.circuit_list('vqe'):
if len(p) == 0:
print('factor:', p.factor)
vqe_factors[i] = p.factor
np.save('fci.npy', fci)
np.save('hf.npy', hf)
np.save('vqe_factors.npy', vqe_factors)