/// <summary>
/// Converts the raw problem description in V0_2 Broombridge into
/// in internal data format.
/// </summary>
/// <param name="problem">Problem description to be converted</param>
/// <returns>The internal problem description data structure.</returns>
public static ProblemDescription ProcessRawProblemDescription(Broombridge.V0_2.ProblemDescription problem)
{
var problemDescription = new ProblemDescription
{
EnergyOffset = problem.EnergyOffset.Value + problem.CoulombRepulsion.Value,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = V0_2.ToOrbitalIntegralHamiltonian(problem),
Wavefunctions = new Dictionary <string, FermionWavefunction <SpinOrbital> >()
};
foreach (var initialState in problem.InitialStates)
{
var finalState = new FermionWavefunction <SpinOrbital>();
var(method, energy, outputState) = V0_2.ToWavefunction(initialState);
var setMethod = V0_2.ParseInitialStateMethod(initialState.Method);
var setEnergy = energy;
if (setMethod == StateType.SparseMultiConfigurational)
{
var mcfData = (SparseMultiCFWavefunction <SpinOrbital>)outputState;
finalState = new FermionWavefunction <SpinOrbital>(
mcfData.Excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
)));
}
else if (setMethod == StateType.UnitaryCoupledCluster)
{
var uccData = (UnitaryCCWavefunction <SpinOrbital>)outputState;
var reference = uccData.Reference;
var excitations = uccData.Excitations;
finalState = new FermionWavefunction <SpinOrbital>(
reference.ToIndices(),
excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
))
);
}
else
{
throw new System.ArgumentException($"Wavefunction type {setMethod} not recognized");
}
finalState.Method = setMethod;
finalState.Energy = setEnergy;
problemDescription.Wavefunctions.Add(initialState.Label, finalState);
}
return(problemDescription);
}
internal Data(Broombridge.V0_2.Data broombridgeV0_2)
{
Raw = broombridgeV0_2;
Schema = broombridgeV0_2.Schema;
VersionNumber = VersionNumber.v0_2;
ProblemDescriptions = Raw.ProblemDescriptions.Select(problem => ProblemDescription.ProcessRawProblemDescription(problem));
}
/// <summary>
/// Builds Hamiltonian from Broombridge if data is available.
/// </summary>
internal static OrbitalIntegralHamiltonian ToOrbitalIntegralHamiltonian(ProblemDescription broombridge)
{
// Add the identity terms
var identityterm = broombridge.CoulombRepulsion.Value + broombridge.EnergyOffset.Value;
var hamiltonian = V0_1.ToOrbitalIntegralHamiltonian(broombridge.Hamiltonian);
hamiltonian.Add(new OrbitalIntegral(), identityterm);
return(hamiltonian);
}
public static ProblemDescription ProcessRawProblemDescription(Broombridge.V0_2.ProblemDescription problem)
{
var problemDescription = new ProblemDescription
{
EnergyOffset = problem.EnergyOffset.Value + problem.CoulombRepulsion.Value,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = V0_2.ToOrbitalIntegralHamiltonian(problem),
Wavefunctions = problem.InitialStates?.FromBroombridgeV0_2() ?? new Dictionary <string, FermionWavefunction <SpinOrbital> >()
};
return(problemDescription);
}
