public static JordanWignerEncodingData GetQSharpData(string filename, string wavefunctionLabel, Config configuration)
{
using var reader = File.OpenText(filename);
var broombridge = BroombridgeSerializer.Deserialize(reader).First();
var orbHam = broombridge.OrbitalIntegralHamiltonian;
var ferHam = orbHam.ToFermionHamiltonian(configuration.UseIndexConvention);
var pauHam = ferHam.ToPauliHamiltonian();
var hamiltonian = pauHam.ToQSharpFormat();
var inputStates = broombridge.InitialStates ?? 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> wavefunction = inputStates.ContainsKey(wavefunctionLabel)
? inputStates[wavefunctionLabel].ToIndexing(configuration.UseIndexConvention)
: ferHam.CreateHartreeFockState(broombridge.NElectrons);
var qSharpData = Microsoft.Quantum.Chemistry.QSharpFormat.Convert.ToQSharpFormat(hamiltonian, wavefunction.ToQSharpFormat());
return(qSharpData);
}
void OnExecute()
{
var logger = new LoggerFactory().CreateLogger <Program>();
// Directory containing integral data generated by Microsoft.
//Example Liquid data format files
/*
* "h2_sto3g_4.dat" // 4 SO
* "B_sto6g.dat" // 10 SO
* "Be_sto6g_10.dat" // 10 SO
* "h2o_sto6g_14.dat" // 14 SO
* "h2s_sto6g_22.dat" // 22 SO
* "co2_sto3g_30.dat" // 30 SO
* "co2_p321_54.dat" // 54 SO
* "fe2s2_sto3g.dat" // 110 SO
* "nitrogenase_tzvp_54.dat" // 108 SO
*/
// For loading data in the format consumed by Liquid.
logger.LogInformation($"Processing {Path}...");
using var reader = File.OpenText(Path);
var generalHamiltonian = (Format switch
{
DataFormat.Broombridge => BroombridgeSerializer
.Deserialize(reader),
DataFormat.LiQuiD => LiQuiDSerializer
.Deserialize(reader),
_ => throw new ArgumentException($"Invalid data format {Format}.")
})
static void ParseBroombridge(string path, out int nElectrons, out FermionHamiltonian hamiltonian)
{
using var reader = File.OpenText(path);
var description = BroombridgeSerializer
.Deserialize(reader)
.Single();
nElectrons = description.NElectrons;
hamiltonian = description
.OrbitalIntegralHamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown);
}
public void RoundtripFcidumpIsCorrect()
{
// Start by converting the Fcidump data deserialized
// in the test fixture out to Broombridge.
using var writer = new StringWriter();
BroombridgeSerializer.Serialize(writer, new [] { fixture.problem });
// Now deserialize back from Broombridge.
using var reader = new StringReader(writer.ToString());
var roundtripData = BroombridgeSerializer.Deserialize(reader).Single();
// Next, check that the resulting problem is the same.
AssertThat(fixture.problem.IsEqualTo(roundtripData));
}
// This method computes the gate count of simulation by all configurations passed to it.
internal static async Task <IEnumerable <GateCountResults> > RunGateCount(
string filename, IntegralDataFormat format, IEnumerable <HamiltonianSimulationConfig> configurations,
string outputFolder = null
)
{
using var reader = File.OpenText(filename);
// To get the data for exporting to Q#, we proceed in several steps.
var jordanWignerEncoding =
// First, we deserialize the file given by filename, using the
// format given by format.
(format switch
{
IntegralDataFormat.Liquid => LiQuiDSerializer.Deserialize(reader),
IntegralDataFormat.Broombridge => BroombridgeSerializer.Deserialize(reader),
_ => throw new ArgumentException($"Invalid data format {format}.")
})
static void LoadFromBroombridgeFile()
{
// This is the name of the file we want to load
var filename = @"LiH_0.2.yaml";
// This is the directory containing the file
var root = @"Molecules";
// This deserializes Broombridge.
using var reader = File.OpenText(Path.Combine(root, filename));
var broombridge = BroombridgeSerializer.Deserialize(reader);
// Note that the deserializer returns a list of electronic structure problem instances
// as the file might describe multiple Hamiltonians. In this example, there is
// only one Hamiltonian. So we use `.Single()`, which selects the only element of the list.
var problem = broombridge.Single();
// This extracts the `OrbitalIntegralHamiltonian` from Broombridge format,
// then converts it to a fermion Hamiltonian, then to a Jordan–Wigner
// representation.
var orbitalIntegralHamiltonian = problem.OrbitalIntegralHamiltonian;
var fermionHamiltonian = orbitalIntegralHamiltonian.ToFermionHamiltonian(IndexConvention.UpDown);
var jordanWignerEncoding = fermionHamiltonian.ToPauliHamiltonian(Paulis.QubitEncoding.JordanWigner);
// The desired initial state, assuming that a description of it is present in the
// Broombridge schema.
var state = "|E1>";
var wavefunction = problem.InitialStates[state].ToIndexing(IndexConvention.UpDown);
// This creates the qSharpData consumable by the Q# chemistry library algorithms.
var qSharpHamiltonianData = jordanWignerEncoding.ToQSharpFormat();
var qSharpWavefunctionData = wavefunction.ToQSharpFormat();
var qSharpData = QSharpFormat.Convert.ToQSharpFormat(qSharpHamiltonianData, qSharpWavefunctionData);
Assert.True(wavefunction.Method == StateType.SparseMultiConfigurational);
Assert.True(jordanWignerEncoding.SystemIndices.Count() == 12);
}
