def get_ground_state_rdm_from_qubit_operator(
qubit_operator: Union[str, QubitOperator], n_particles: int):
"""Diagonalize operator and compute the ground state 1- and 2-RDM
ARGS:
qubit_operator (Union[str, QubitOperator]): The openfermion operator to diagonalize
n_particles (int): number of particles in the target ground state
"""
qubit_operator = load_qubit_operator(qubit_operator)
rdm = _get_ground_state_rdm_from_qubit_op(qubit_operator, n_particles)
save_interaction_rdm(rdm, "rdms.json")
def run_psi4(
basis,
method,
reference,
geometry,
freeze_core=False,
charge=0,
multiplicity=1,
save_hamiltonian=False,
save_rdms=False,
n_active_extract="None",
n_occupied_extract="None",
freeze_core_extract=False,
nthreads=1,
options="None",
wavefunction="None",
):
os.mkdir("/app/scr")
os.environ["PSI_SCRATCH"] = "/app/scr"
if n_active_extract == "None":
n_active_extract = None
if n_occupied_extract == "None":
n_occupied_extract = None
if options == "None":
options = None
else:
if isinstance(options, str):
options = json.loads(options)
if wavefunction == "None":
wavefunction = None
with open(geometry) as f:
geometry = json.load(f)
res = _run_psi4(
geometry,
basis=basis,
multiplicity=multiplicity,
charge=charge,
method=method,
reference=reference,
freeze_core=freeze_core,
save_hamiltonian=save_hamiltonian,
save_rdms=save_rdms,
options=options,
n_active_extract=n_active_extract,
n_occupied_extract=n_occupied_extract,
freeze_core_extract=freeze_core_extract,
)
results = res["results"]
results["schema"] = SCHEMA_VERSION + "-energy_calc"
with open("energycalc-results.json", "w") as f:
f.write(json.dumps(results, indent=2))
hamiltonian = res.get("hamiltonian", None)
if hamiltonian is not None:
save_interaction_operator(hamiltonian, "hamiltonian.json")
rdms = res.get("rdms", None)
if rdms is not None:
save_interaction_rdm(rdms, "rdms.json")
with open("n_alpha.txt", "w") as f:
f.write(str(results["n_alpha"]))
with open("n_beta.txt", "w") as f:
f.write(str(results["n_beta"]))
with open("n_mo.txt", "w") as f:
f.write(str(results["n_mo"]))
with open("n_frozen_core.txt", "w") as f:
f.write(str(results["n_frozen_core"]))