def test_H4_adapt_vqe_exact(self):
print('\n')
# The FCI energy for H4 at 0.75 Angstrom in a sto-6g basis
Efci = -2.1628978832666865
# The Nuclear repulsion energy
Enuc = 3.057468328315556
mol = system_factory(stytem_type = 'molecule',
build_type = 'external',
basis='sto-6g',
filename=data_path)
alg = ADAPTVQE(mol, print_summary_file=False)
alg.run(adapt_maxiter=20,
avqe_thresh=1.0e-4,
opt_thresh=1.0e-5,
use_analytic_grad=True,
pool_type='SDTQ')
Egs_elec = alg.get_gs_energy()
# Egs = Egs_elec + Enuc
Egs = Egs_elec
self.assertLess(abs(Egs-Efci), 5.0e-11)
def test_H4_spqe_exact(self):
print('\n')
# The FCI energy for H4 at 0.75 Angstrom in a sto-6g basis
Efci = -2.1628978832666865
# The Nuclear repulsion energy
Enuc = 3.057468328315556
mol = system_factory(stytem_type = 'molecule',
build_type = 'external',
basis='sto-6g',
filename=data_path)
Hnonzero = qforte.QuantumOperator()
for term in mol._hamiltonian.terms():
if abs(term[0]) > 1.0e-14:
Hnonzero.add_term(term[0], term[1])
mol._hamiltonian = Hnonzero
qforte.smart_print(Hnonzero)
alg = SPQE(mol, print_summary_file=False)
alg.run(spqe_maxiter=20,
spqe_thresh=1.0e-4,
res_vec_thresh=1.0e-5,
dt = 0.0001)
Egs_elec = alg.get_gs_energy()
# Egs = Egs_elec + Enuc
Egs = Egs_elec
self.assertLess(abs(Egs-Efci), 5.0e-11)
def test_He_uccsd_pqe_exact(self):
print('\n')
# The FCI energy for He atom in a cc-pvdz basis
Efci = -2.887594831090938
# The Nuclear repulsion energy
Enuc = 0.0
mol = system_factory(system_type='molecule',
build_type='external',
basis='cc-pvdz',
filename=data_path)
alg = UCCNPQE(mol)
alg.run(pool_type='SD', res_vec_thresh=1.0e-7)
Egs_elec = alg.get_gs_energy()
Egs = Egs_elec + Enuc
self.assertLess(abs(Egs - Efci), 1.0e-11)
def test_He_uccsd_vqe_frozen_virtual(self):
print('\n')
# The FCI energy for He atom in a cc-pvdz basis, according to Psi, one frozen virtual
Efci = -2.8819250903
# The Nuclear repulsion energy
Enuc = 0.0
mol = system_factory(system_type='molecule',
build_type='openfermion',
basis='cc-pvdz',
mol_geometry=[('He', (0, 0, 0))],
virtual_indices=[8, 9])
alg = UCCNVQE(mol)
alg.run(pool_type='SD', use_analytic_grad=True)
Egs_elec = alg.get_gs_energy()
Egs = Egs_elec + Enuc
self.assertLess(abs(Egs - Efci), 1.0e-10)
def test_He_uccsd_vqe_exact_psi(self):
print('\n')
# The FCI energy for He atom in a cc-pvdz basis
Efci = -2.887594831090938
# The Nuclear repulsion energy
Enuc = 0.0
mol = system_factory(system_type='molecule',
build_type='psi4',
basis='cc-pvdz',
mol_geometry=[('He', (0, 0, 0))],
filename=data_path,
symmetry="c2v")
alg = UCCNVQE(mol)
alg.run(pool_type='SD', use_analytic_grad=True)
Egs_elec = alg.get_gs_energy()
Egs = Egs_elec + Enuc
self.assertLess(abs(Egs - Efci), 1.0e-11)