public static void SampleWorkflow()

in Chemistry/src/DataModel/Workflows/WorkFlows.cs [26:74]
25 lines of code
2 McCabe index (conditional complexity)

        public static void SampleWorkflow(
            string filename,
            string wavefunctionLabel,
            IndexConvention indexConvention
            )
        {
            // Deserialize Broombridge from file.
            Data broombridge = Deserializers.DeserializeBroombridge(filename);

            // A single file can contain multiple problem descriptions. Let us pick the first one.
            var problemData = broombridge.ProblemDescriptions.First();

            #region Create electronic structure Hamiltonian
            // Electronic structure Hamiltonians are usually represented compactly by orbital integrals. Let us construct
            // such a Hamiltonian from broombridge.
            OrbitalIntegralHamiltonian orbitalIntegralHamiltonian = problemData.OrbitalIntegralHamiltonian;

            // We can obtain the full fermion Hamiltonian from the more compact orbital integral representation.
            // This transformation requires us to pick a convention for converting a spin-orbital index to a single integer.
            // Let us pick one according to the formula `integer = 2 * orbitalIndex + spinIndex`.
            FermionHamiltonian fermionHamiltonian = orbitalIntegralHamiltonian.ToFermionHamiltonian(indexConvention);

            // We target a qubit quantum computer, which requires a Pauli representation of the fermion Hamiltonian.
            // A number of mappings from fermions to qubits are possible. Let us choose the Jordan–Wigner encoding.
            PauliHamiltonian pauliHamiltonian = fermionHamiltonian.ToPauliHamiltonian(QubitEncoding.JordanWigner);
            #endregion

            #region Create wavefunction Ansatzes
            // A list of trial wavefunctions can be provided in the Broombridge file. For instance, the wavefunction
            // may be a single-reference Hartree--Fock state, a multi-reference state, or a unitary coupled-cluster state.
            // In this case, Broombridge indexes the fermion operators with spin-orbitals instead of integers. 
            Dictionary<string, FermionWavefunction<SpinOrbital>> inputStates = problemData.Wavefunctions ?? new Dictionary<string, FermionWavefunction<SpinOrbital>>();

            // If no states are provided, use the Hartree--Fock state.
            // As fermion operators the fermion Hamiltonian are already indexed by, we now apply the desired
            // spin-orbital -> integer indexing convention.
            FermionWavefunction<int> inputState = inputStates.ContainsKey(wavefunctionLabel) 
                ? inputStates[wavefunctionLabel].ToIndexing(indexConvention)
                : fermionHamiltonian.CreateHartreeFockState(problemData.NElectrons);
            #endregion

            #region Pipe to QSharp and simulate
            // We now convert this Hamiltonian and a selected state to a format that than be passed onto the QSharp component
            // of the library that implements quantum simulation algorithms.
            var qSharpHamiltonian = pauliHamiltonian.ToQSharpFormat();
            var qSharpWavefunction = inputState.ToQSharpFormat();
            var qSharpData = QSharpFormat.Convert.ToQSharpFormat(qSharpHamiltonian, qSharpWavefunction);
            #endregion
        }