def build_lih_moleculardata() -> MolecularData:
"""Returns LiH molecular data."""
geometry = [("Li", (0.0, 0.0, 0.0)), ("H", (0.0, 0.0, 1.45))]
basis = "sto-3g"
multiplicity = 1
filename = os.path.join(
fud.__file__.replace("__init__.py", ""),
"H1-Li1_sto-3g_singlet_1.45.hdf5",
)
molecule = MolecularData(geometry, basis, multiplicity, filename=filename)
molecule.load()
return molecule
def _generate_molecule(self, p: IParameter) -> MolecularData:
"""Produce molecule that can be used by the hamiltonian.
Using a singlet state with S = 0 to specify we are looking for the lowest singlet energy state.
multiplicity = 2S + 1
"""
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., p['r0']))]
basis = 'sto-3g'
multiplicity = 1
charge = 0
description = str(p['r0'])
# Change to whatever directory you want
cwd = os.getcwd()
data_directory = cwd+'/mol_data'
if not os.path.exists(data_directory):
os.mkdir(data_directory)
filename = data_directory+'/H2_'+description
run_scf = 1
run_mp2 = 1
run_cisd = 1
run_ccsd = 1
run_fci = 1
delete_input = False
delete_output = False
verbose = False
molecule = MolecularData(
geometry,
basis,
multiplicity,
description=description,
filename=filename)
if os.path.exists('{}.hdf5'.format(filename)):
molecule.load()
else:
molecule = run_psi4(molecule,
verbose=verbose,
run_scf=run_scf,
run_mp2=run_mp2,
run_cisd=run_cisd,
run_ccsd=run_ccsd,
run_fci=run_fci)
# print(f'Reference (Full Configuration Energy: {molecule.fci_energy})')
return molecule
def build_h4square_moleculardata() -> MolecularData:
"""Returns H4 molecular data."""
geometry = [
("H", [0.5, 0.5, 0]),
("H", [0.5, -0.5, 0]),
("H", [-0.5, 0.5, 0]),
("H", [-0.5, -0.5, 0]),
]
basis = "sto-3g"
multiplicity = 1
filename = os.path.join(fud.__file__.replace("__init__.py", ""),
"H4_sto-3g_singlet.hdf5")
molecule = MolecularData(geometry, basis, multiplicity, filename=filename)
molecule.load()
return molecule
def get_molecule(element_names, bond_len):
geometry = [[element_names[0], [0, 0, 0]],
[element_names[1], [0, 0, bond_len]]]
basis = 'sto-3g'
multiplicity = 1
description = '{:.2}'.format(bond_len)
data_directory = DATA_DIRECTORY
molecule = MolecularData(geometry,
basis,
multiplicity,
description=description,
data_directory=data_directory)
molecule.load()
return molecule
def test_d2_to_g2():
# this should test for correctness
filename = os.path.join(DATA_DIRECTORY, "H1-Li1_sto-3g_singlet_1.45.hdf5")
molecule = MolecularData(filename=filename)
molecule.load()
opdm = molecule.fci_one_rdm
tpdm = molecule.fci_two_rdm
phdm = map_two_pdm_to_particle_hole_dm(tpdm, opdm)
db = tpdm_to_phdm_mapping(molecule.n_qubits)
topdm = Tensor(tensor=opdm, name='ck')
ttpdm = Tensor(tensor=np.einsum('ijlk', tpdm), name='cckk')
tphdm = Tensor(tensor=np.einsum('ijlk', phdm), name='ckck')
mt = MultiTensor(tensors=[topdm, ttpdm, tphdm], dual_basis=db)
A, _, b = mt.synthesize_dual_basis()
vec_rdms = mt.vectorize_tensors()
assert np.isclose(np.linalg.norm(A.dot(vec_rdms) - b), 0)