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")
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 generateHChain(bondLength=.7414,
mapping="BK",
atoms=2,
uniform=True,
linear=True,
theta=0):
H2 = GenerateCircuit()
H2.set_name("HChain")
description = str(bondLength) + str(atoms) + str(uniform) + str(linear)
H2.set_description(description)
geometry = [("H", (0, 0, 0)), ("H", (bondLength, 0, 0)),
("H", (bondLength + (bondLength * math.cos(theta)),
bondLength * math.sin(theta), 0))]
file = open("geometries.txt", "a")
file.write("{} {}\n".format(theta, geometry[2]))
file.close()
H2.set_geometry(geometry)
H2.set_basis("sto-3g")
H2.set_multiplicity(1)
H2.set_charge(atoms - 2)
H2.load_molecule()
H2.create_hamiltonians()
H2.create_circuits(mapping)
# print(H2.getHamiltonians(mapping));
# print("\n\n");
values, vectors = H2.getEigen(mapping)
print("\n\nEIGENVALUES FOR ANGLE {} Degrees".format(theta * 180 / math.pi))
print(values)
# print("\nEIGENVECTORS")
# print(vectors)
return None
def generateHChain(bondLength=.7414,
mapping="BK",
atoms=2,
uniform=True,
linear=True,
threedimensions=True):
H2 = GenerateCircuit()
H2.set_name("HChain")
description = str(bondLength) + str(atoms) + str(uniform) + str(linear)
H2.set_description(description)
if (not threedimensions):
geometry = createGeometry2D(bondLength, atoms, uniform, linear)
else:
geometry = createGeometry3D(bondLength, atoms, uniform, linear)
H2.set_geometry(geometry)
H2.set_basis("sto-3g")
H2.set_multiplicity(1)
H2.set_charge(atoms - 2)
H2.load_molecule()
H2.create_hamiltonians()
# need to create fermion hamiltonian
H2.create_circuits(mapping)
# maps fermion to qubit hamil and circuit
return [H2.getHamiltonians(mapping), geometry]
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 getLowest(geometry, middleLength, radian=0):
molecule = GenerateCircuit()
molecule.set_name("oscillatingHChain")
description = "wobbly_middlelocation=" + str(
middleLength) + "charge=" + str(-1) + "angle=" + str(radian)
molecule.set_description(description)
molecule.set_geometry(geometry)
molecule.set_basis("sto-3g")
molecule.set_multiplicity(1)
molecule.set_charge(-1)
molecule.load_molecule()
energy = molecule.molecule.hf_energy
molecule.create_hamiltonians()
molecule.create_circuits("BK")
values = molecule.getLowestEigen("BK")
return [values, energy]