/// <summary>
/// Converts v0.1 Broombridge to v0.2.
/// </summary>
/// <param name="input">Source Broombridge in v0.1 format.</param>
/// <returns>Converted Broombridge in v0.2 format.</returns>
public static V0_2.Data Update(V0_1.Data input)
{
var output = new V0_2.Data()
{
Schema = input.Schema,
Format = input.Format,
Generator = input.Generator,
Bibliography = input.Bibliography,
ProblemDescriptions = new List <V0_2.ProblemDescription>()
};
foreach (var integralSet in input.IntegralSets)
{
var problemDescription = new V0_2.ProblemDescription()
{
Metadata = integralSet.Metadata,
BasisSet = integralSet.BasisSet,
Geometry = integralSet.Geometry,
CoulombRepulsion = integralSet.CoulombRepulsion,
ScfEnergy = integralSet.ScfEnergy,
ScfEnergyOffset = integralSet.ScfEnergyOffset,
FciEnergy = integralSet.FciEnergy,
NOrbitals = integralSet.NOrbitals,
NElectrons = integralSet.NElectrons,
EnergyOffset = integralSet.EnergyOffset,
Hamiltonian = integralSet.Hamiltonian,
InitialStates = new List <V0_2.State>()
};
if (integralSet.SuggestedState != null)
{
foreach (var sourceInitialState in integralSet.SuggestedState)
{
var initialState = new V0_2.State()
{
Label = sourceInitialState.SuggestedStateData.Label,
Energy = sourceInitialState.SuggestedStateData.Energy,
Method = V0_2.UpdaterStrings.SparseMultiConfigurational,
Superposition = sourceInitialState.SuggestedStateData.Superposition
};
problemDescription.InitialStates.Add(initialState);
}
}
output.ProblemDescriptions.Add(problemDescription);
}
return(output);
}
// Parses all wavefunctions.
internal static (StateType, double, object) ToWavefunction(V0_2.State state)
{
StateType method = ParseInitialStateMethod(state.Method);
double energy = state.Energy != null ? state.Energy.Value : 0.0;
List <List <string> > superposition = state.Superposition ?? new List <List <string> >();
ClusterOperator clusterOperator = state.ClusterOperator;
object outputState;
if (method == StateType.SparseMultiConfigurational)
{
outputState = ToSparseMultiCFWavefunction(superposition);
}
else if (method == StateType.UnitaryCoupledCluster)
{
outputState = ToUnitaryCCWavefunction(clusterOperator);
}
else
{
throw new System.ArgumentException($"initial state `{state.Label}` is not recognized or implemented.");
}
return(method, energy, outputState);
}
