def getCircuit(name, geometry, basis, multiplicity, charge, mapping):
# Load appropraite molecule
molecule = GenerateCircuit()
molecule.set_name(name)
if(geometry == "pubchem"):
molecule.get_geometry_from_pubchem()
else:
molecule.set_geometry(geometry)
molecule.set_basis('sto-3g')
molecule.set_multiplicity(multiplicity)
molecule.set_charge(charge)
molecule.load_molecule()
molecule.create_hamiltonians()
molecule.create_circuits(mapping)
molecule.save_qasm(mapping)
def getMoleculeData(name, geometry, basis, multiplicity, charge):
# Load appropraite molecule
molecule2 = GenerateCircuit()
molecule2.set_name(name)
if (geometry == "pubchem"):
molecule2.get_geometry_from_pubchem()
else:
molecule2.set_geometry(geometry)
molecule2.set_basis('sto-3g')
molecule2.set_multiplicity(multiplicity)
molecule2.set_charge(charge)
molecule2.load_molecule()
molecule2.create_hamiltonians()
data = array.array('i', [0, 0, 0])
data[0] = molecule2.molecule.n_qubits
data[1] = molecule2.active_space_start
data[2] = molecule2.active_space_stop
return data
def getCircuit(name, geometry, basis, multiplicity, charge, mapping):
# Load appropraite molecule
molecule = GenerateCircuit()
molecule.set_name(name)
if (geometry == "pubchem"):
molecule.get_geometry_from_pubchem()
else:
molecule.set_geometry(geometry)
molecule.set_basis('sto-3g')
molecule.set_multiplicity(multiplicity)
molecule.set_charge(charge)
molecule.load_molecule()
molecule.create_hamiltonians()
molecule.create_circuits(mapping)
if (mapping == "BK"):
return molecule.bk_circuit
elif (mapping == "JW"):
return molecule.jw_circuit
else:
sys.exit("Didn't understand mapping")