/// <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);
}
public static IEnumerable <ElectronicStructureProblem> Deserialize(TextReader reader)
{
var data = Deserializers.DeserializeBroombridge(reader);
return(data
.Raw
.ProblemDescriptions
.Select(
problem => new ElectronicStructureProblem
{
BasisSet = problem.BasisSet?.FromBroombridgeV0_1(),
CoulombRepulsion = problem.CoulombRepulsion.FromBroombridgeV0_1(),
Geometry = problem.Geometry?.FromBroombridgeV0_1(),
EnergyOffset = problem.EnergyOffset.FromBroombridgeV0_1(),
FciEnergy = problem.FciEnergy?.FromBroombridgeV0_1(),
InitialStates = problem.InitialStates?.FromBroombridgeV0_2(),
Metadata = problem.Metadata,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = V0_2.ToOrbitalIntegralHamiltonian(problem),
ScfEnergy = problem.ScfEnergy?.FromBroombridgeV0_1(),
ScfEnergyOffset = problem.ScfEnergyOffset?.FromBroombridgeV0_1()
}
));
}
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);
}