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 = "h2_sto3g_4.dat";
// Number of electrons. This must be specified for the liquid format.
var LiquidElectrons = 2;
// Read Hamiltonian terms from file.
// Stopwatch for logging time to process file.
Stopwatch stopWatch = new Stopwatch();
stopWatch.Start();
// For loading data in the format consumed by Liquid.
logger.LogInformation($"Processing {LiquidFilename}");
var generalHamiltonian = FermionHamiltonian.LoadFromLiquid($@"{LiquidRoot}\{LiquidFilename}").Single();
generalHamiltonian.NElectrons = LiquidElectrons;
logger.LogInformation($"Liquid Load took {stopWatch.ElapsedMilliseconds}ms");
stopWatch.Restart();
// For loading data in the YAML format.
//string YAMLRoot = @"..\IntegralData\YAML\";
//string YAMLFilename = "lih_sto-3g_0.800_int.yaml";
//var generalHamiltonian = FermionHamiltonian.LoadFromYAML($@"{YAMLRoot}\{YAMLFilename}").Single();
//logger.LogInformation($"YAML Load took {stopWatch.ElapsedMilliseconds}ms");
//stopWatch.Restart();
// Logs spin orbital data in Logger.Message.
generalHamiltonian.LogSpinOrbitals();
// Process Hamiltonitn to obtain Jordan-Wigner representation.
// Comment on what an evolutionset is.
var jordanWignerEncoding = JordanWignerEncoding.Create(generalHamiltonian);
// Logs Jordan-Wigner representation data in Logger.Message.
jordanWignerEncoding.LogSpinOrbitals();
logger.LogInformation("End read file");
// We begin by making an instance of the simulator that we will use to run our Q# code.
using (var qsim = new QuantumSimulator())
{
// Converts jordanWignerEncoding into format consumable by Q#.
var qSharpData = jordanWignerEncoding.QSharpData();
#region Calling into Q#
// Bits of precision in phase estimation.
var bits = 10;
// Repetitions to find minimum energy.
var reps = 5;
// Run phase estimation simulation using Jordan-Wigner Trotterization.
var runJW = true;
// Trotter step size.
var trotterStep = .4;
// Run phase estimation simulation using Jordan-Wigner Trotterization with optimzied circuit.
var runJWOptimized = true;
// Run phase estimation simulation using Jordan-Wigner qubitization.
var runJWQubitization = true;
if (runJW)
{
for (int i = 0; i < reps; i++)
{
var(phaseEst, energyEst) = TrotterEstimateEnergy.Run(qsim, qSharpData, bits, trotterStep).Result;
logger.LogInformation($"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();
}
}
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
*/
// 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();
logger.LogInformation($"Processing {Path}...");
int nElectrons;
FermionHamiltonian fermionHamiltonian;
if (Format == DataFormat.Broombridge)
{
ParseBroombridge(Path, out nElectrons, out fermionHamiltonian);
}
else
{
ParseLiQuiD(Path, out nElectrons, out fermionHamiltonian);
}
logger.LogInformation($"Load took {stopWatch.ElapsedMilliseconds}ms.");
stopWatch.Restart();
#endregion
// 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(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#
if (RunJordanWigner)
{
for (int i = 0; i < NRepetitions; i++)
{
var(phaseEst, energyEst) = TrotterEstimateEnergy.Run(qsim, qSharpData, NBits, StepSize).Result;
logger.LogInformation($"Trotter simulation. phase: {phaseEst}; energy {energyEst}");
}
}
if (RunOptimizedJordanWigner)
{
for (int i = 0; i < NRepetitions; i++)
{
var(phaseEst, energyEst) = OptimizedTrotterEstimateEnergy.Run(qsim, qSharpData, NBits - 1, StepSize).Result;
logger.LogInformation($"Optimized Trotter simulation. phase {phaseEst}; energy {energyEst}");
}
}
if (RunQubitizedJordanWigner)
{
for (int i = 0; i < NRepetitions; i++)
{
var(phaseEst, energyEst) = QubitizationEstimateEnergy.Run(qsim, qSharpData, NBits - 2).Result;
logger.LogInformation($"Qubitization simulation. phase: {phaseEst}; energy {energyEst}");
}
}
#endregion
}
if (System.Diagnostics.Debugger.IsAttached)
{
System.Console.ReadLine();
}
}
static void Main(string[] args)
{
var logger = Logging.LoggerFactory.CreateLogger <Program>();
// Directory containing integral data generated by Microsoft.
//Example Liquid data format files
/*
* "h2_sto3g_4.dat" // 4 SO
* "B_sto6g.dat" // 10 SO
* "Be_sto6g_10.dat" // 10 SO
* "h2o_sto6g_14.dat" // 14 SO
* "h2s_sto6g_22.dat" // 22 SO
* "co2_sto3g_30.dat" // 30 SO
* "co2_p321_54.dat" // 54 SO
* "fe2s2_sto3g.dat" // 110 SO
* "nitrogenase_tzvp_54.dat" // 108 SO
*/
// Read Hamiltonian terms from file.
// Stopwatch for logging time to process file.
Stopwatch stopWatch = new Stopwatch();
#region For loading data in the format consumed by Liquid.
stopWatch.Start();
string LiquidRoot = @"..\IntegralData\Liquid\";
string LiquidFilename = "h2_sto3g_4.dat";
logger.LogInformation($"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();
}
}