// 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)
{
// Read Hamiltonian terms from file.
IEnumerable <OrbitalIntegrals.OrbitalIntegralHamiltonian> hamiltonians =
format.Map(
(IntegralDataFormat.Liquid, () => LiQuiD.Deserialize(filename).Select(o => o.OrbitalIntegralHamiltonian)),
(IntegralDataFormat.YAML, () => Broombridge.Deserializers.DeserializeBroombridge(filename).ProblemDescriptions.Select(o => o.OrbitalIntegralHamiltonian))
);
var hamiltonian = hamiltonians.First();
// Process Hamiltonitn to obtain optimized Jordan–Wigner representation.
var jordanWignerEncoding = hamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown)
.ToPauliHamiltonian(Paulis.QubitEncoding.JordanWigner);
// Convert to format for consumption by Q# algorithms.
var qSharpData = jordanWignerEncoding.ToQSharpFormat().Pad();
var gateCountResults = new List <GateCountResults>();
foreach (var config in configurations)
{
GateCountResults results = await RunGateCount(qSharpData, config);
results.HamiltonianName = filename;
results.IntegralDataPath = filename;
results.SpinOrbitals = jordanWignerEncoding.SystemIndices.Count();
gateCountResults.Add(results);
}
return(gateCountResults);
}
static void ParseLiQuiD(string path, out int nElectrons, out FermionHamiltonian hamiltonian)
{
nElectrons = 2;
hamiltonian = LiQuiD
.Deserialize(path)
.Single()
.OrbitalIntegralHamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown);
}
void OnExecute()
{
var logger = Logging.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}...");
var generalHamiltonian =
(
Format == DataFormat.Broombridge
? Broombridge
.Deserializers
.DeserializeBroombridge(Path)
.ProblemDescriptions
.Single()
.OrbitalIntegralHamiltonian
: LiQuiD
.Deserialize(Path)
.Single()
.OrbitalIntegralHamiltonian
)
.ToFermionHamiltonian(IndexConvention.UpDown);
logger.LogInformation("End read file. Computing one-norms.");
foreach (var termType in generalHamiltonian.Terms.Keys)
{
var line = $"One-norm for term type {termType}: {generalHamiltonian.Norm(new[] { termType }, 1.0)}";
logger.LogInformation(line);
}
logger.LogInformation("Computed one-norm.");
if (System.Diagnostics.Debugger.IsAttached)
{
System.Console.ReadLine();
}
}
static void Main(string[] args)
{
var logger = Logging.LoggerFactory.CreateLogger <Program>();
// Directory containing integral data generated by Microsoft.
//Example Liquid data format files
/*
* "h2_sto3g_4.dat" // 4 SO
* "B_sto6g.dat" // 10 SO
* "Be_sto6g_10.dat" // 10 SO
* "h2o_sto6g_14.dat" // 14 SO
* "h2s_sto6g_22.dat" // 22 SO
* "co2_sto3g_30.dat" // 30 SO
* "co2_p321_54.dat" // 54 SO
* "fe2s2_sto3g.dat" // 110 SO
* "nitrogenase_tzvp_54.dat" // 108 SO
*/
string LiquidRoot = @"..\IntegralData\Liquid\";
string LiquidFilename = "Be_sto6g_10.dat";
// For loading data in the format consumed by Liquid.
logger.LogInformation($"Processing {LiquidFilename}");
var generalHamiltonian0 = LiQuiD.Deserialize($@"{LiquidRoot}\{LiquidFilename}").Single()
.OrbitalIntegralHamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown);
// For loading data in the YAML format.
string YAMLRoot = @"..\IntegralData\YAML\";
string YAMLFilename = "lih_sto-3g_0.800_int.yaml";
var generalHamiltonian1 = Broombridge.Deserializers.DeserializeBroombridge($@"{YAMLRoot}\{YAMLFilename}")
.ProblemDescriptions.Single()
.OrbitalIntegralHamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown);
// Read Hamiltonian terms from file.
logger.LogInformation("End read file. Computing one-norms.");
foreach (var termType in generalHamiltonian0.Terms.Keys)
{
var line = $"One-norm for term type {termType}: {generalHamiltonian0.Norm(new[] { termType }, 1.0)}";
logger.LogInformation(line);
}
logger.LogInformation("Computed one-norm.");
if (System.Diagnostics.Debugger.IsAttached)
{
System.Console.ReadLine();
}
}
static void LoadFromLiquidFile()
{
// This is the name of the file we want to load
var filename = @"B_sto6g.dat"; // This is Ferrodoxin.
// This is the directory containing the file
var root = @"Molecules";
// Deserialize the LiQuiD format.
var problem = LiQuiD.Deserialize(Path.Combine(root, filename)).First();
// This extracts the `OrbitalIntegralHamiltonian` from problem
// description format.
var orbitalIntegralHamiltonian = problem.OrbitalIntegralHamiltonian;
Assert.True(orbitalIntegralHamiltonian.CountTerms() > 10);
}
// 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
)
{
// 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.Map(
(IntegralDataFormat.Liquid, () => LiQuiD.Deserialize(filename).Select(o => o.OrbitalIntegralHamiltonian)),
(IntegralDataFormat.Broombridge, () => Broombridge.Deserializers.DeserializeBroombridge(filename).ProblemDescriptions.Select(o => o.OrbitalIntegralHamiltonian))
)
// In general, Broombridge allows for loading multiple Hamiltonians
// from a single file. For the purpose of simplicitly, however,
// we'll only load a single Hamiltonian from each file in this
// sample. We use .Single here instead of .First to make sure
// that we raise an error instead of silently discarding data.
.Single()
// Next, we convert to a fermionic Hamiltonian using the UpDown
// convention.
.ToFermionHamiltonian(IndexConvention.UpDown)
// Finally, we use the optimized Jordan–Wigner representation
// to convert to a qubit Hamiltonian that we can export to
// a format understood by Q#.
.ToPauliHamiltonian(Paulis.QubitEncoding.JordanWigner);
// We save the exported Q# data into a variable that we can pass
// to the trace simulator.
var qSharpData = jordanWignerEncoding
.ToQSharpFormat()
.Pad();
var gateCountResults = new List <GateCountResults>();
foreach (var config in configurations)
{
var results = await RunGateCount(qSharpData, config, outputFolder);
results.IntegralDataPath = filename;
results.SpinOrbitals = jordanWignerEncoding.SystemIndices.Count();
gateCountResults.Add(results);
}
return(gateCountResults);
}
public void LoadFromLiquidTest(string line, TermType.OrbitalIntegral termType, OrbitalIntegral term)
{
//var test = terms.Item1;
//string[] lines, FermionTermType termType, FermionTerm[] terms
var hamiltonian = LiQuiD.DeserializeSingle(line).OrbitalIntegralHamiltonian;
Assert.True(hamiltonian.Terms.ContainsKey(termType));
// Check that expected terms are found
var orb = hamiltonian.Terms[termType].Keys.First();
// Check index
//Assert.True(term == orb);
// Check coefficient
Assert.Equal(term.Coefficient, hamiltonian.Terms[termType][term.ToCanonicalForm()].Value);
}
static void Main(string[] args)
{
var logger = Logging.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
*/
// Read Hamiltonian terms from file.
// Stopwatch for logging time to process file.
Stopwatch stopWatch = new Stopwatch();
#region For loading data in the format consumed by Liquid.
stopWatch.Start();
string LiquidRoot = @"..\IntegralData\Liquid\";
string LiquidFilename = "h2_sto3g_4.dat";
logger.LogInformation($"Processing {LiquidFilename}");
var problemDescriptionLiQuiD = LiQuiD.Deserialize($@"{LiquidRoot}\{LiquidFilename}").Single();
// Number of electrons. This must be specified for the liquid format.
problemDescriptionLiQuiD.NElectrons = 2;
logger.LogInformation($"Liquid Load took {stopWatch.ElapsedMilliseconds}ms");
stopWatch.Restart();
#endregion
#region For loading data in the Broombridge format.
stopWatch.Start();
string YAMLRoot = @"..\IntegralData\YAML\";
string YAMLFilename = "lih_sto-3g_0.800_int.yaml";
var problemDescriptionBroombridge = Broombridge.Deserializers.DeserializeBroombridge($@"{YAMLRoot}\{YAMLFilename}").ProblemDescriptions.Single();
logger.LogInformation($"Broombridge Load took {stopWatch.ElapsedMilliseconds}ms");
stopWatch.Restart();
#endregion
// Select problem description to use
var problemDescription = problemDescriptionBroombridge;
var fermionHamiltonian = problemDescription.OrbitalIntegralHamiltonian.ToFermionHamiltonian(IndexConvention.UpDown);
// Logs spin-orbital data in Logger.Message.
logger.LogInformation(fermionHamiltonian.ToString());
// Process Hamiltonitn to obtain Jordan–Wigner representation.
var jordanWignerEncoding = fermionHamiltonian.ToPauliHamiltonian(Paulis.QubitEncoding.JordanWigner);
// Create input wavefunction.
var wavefunction = fermionHamiltonian.CreateHartreeFockState(problemDescription.NElectrons);
// Alternately, use wavefunction contained in problem description,
// if available
// var wavefunction = problemDescription.Wavefunctions["label"].ToIndexing(IndexConvention.UpDown);
// Logs Jordan–Wigner representation data in Logger.Message.
logger.LogInformation(jordanWignerEncoding.ToString());
logger.LogInformation("End read file");
// We begin by making an instance of the simulator that we will use to run our Q# code.
using (var qsim = new QuantumSimulator())
{
// Package hamiltonian and wavefunction data into a format
// consumed by Q#.
var qSharpData = QSharpFormat.Convert.ToQSharpFormat(
jordanWignerEncoding.ToQSharpFormat(),
wavefunction.ToQSharpFormat());
#region Calling into Q#
// Bits of precision in phase estimation.
var bits = 10;
// Repetitions to find minimum energy.
var reps = 5;
// Run phase estimation simulation using Jordan–Wigner Trotterization.
var runJW = true;
// Trotter step size.
var trotterStep = .4;
// Run phase estimation simulation using Jordan–Wigner Trotterization with optimzied circuit.
var runJWOptimized = true;
// Run phase estimation simulation using Jordan–Wigner qubitization.
var runJWQubitization = true;
if (runJW)
{
for (int i = 0; i < reps; i++)
{
var(phaseEst, energyEst) = TrotterEstimateEnergy.Run(qsim, qSharpData, bits, trotterStep).Result;
logger.LogInformation($"Trotter simulation. phase: {phaseEst}; energy {energyEst}");
}
}
if (runJWOptimized)
{
for (int i = 0; i < reps; i++)
{
var(phaseEst, energyEst) = OptimizedTrotterEstimateEnergy.Run(qsim, qSharpData, bits - 1, trotterStep).Result;
logger.LogInformation($"Optimized Trotter simulation. phase {phaseEst}; energy {energyEst}");
}
}
if (runJWQubitization)
{
for (int i = 0; i < reps; i++)
{
var(phaseEst, energyEst) = QubitizationEstimateEnergy.Run(qsim, qSharpData, bits - 2).Result;
logger.LogInformation($"Qubitization simulation. phase: {phaseEst}; energy {energyEst}");
}
}
#endregion
}
if (System.Diagnostics.Debugger.IsAttached)
{
System.Console.ReadLine();
}
}
