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 ParseLiQuiD(string path, out int nElectrons, out FermionHamiltonian hamiltonian)
{
using var reader = File.OpenText(path);
nElectrons = 2;
hamiltonian = LiQuiDSerializer
.Deserialize(reader)
.Single()
.OrbitalIntegralHamiltonian
.ToFermionHamiltonian(IndexConvention.UpDown);
}
// 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}.")
})
public void LoadFromLiquidTest(string line, TermType.OrbitalIntegral termType, OrbitalIntegral term)
{
//var test = terms.Item1;
//string[] lines, FermionTermType termType, FermionTerm[] terms
var hamiltonian = LiQuiDSerializer.DeserializeSingleProblem(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 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.
using var reader = File.OpenText(Path.Combine(root, filename));
var problem = LiQuiDSerializer.Deserialize(reader).First();
// This extracts the `OrbitalIntegralHamiltonian` from problem
// description format.
var orbitalIntegralHamiltonian = problem.OrbitalIntegralHamiltonian;
Assert.True(orbitalIntegralHamiltonian.CountTerms() > 10);
}
