public FciDumpDataFixture()
{
using var reader = File.OpenText(
Path.Join(
"FciDump", "h2_anorccmb.fcidump"
)
);
problem = FciDumpSerializer.Deserialize(reader).Single();
}
internal static V0_2.ProblemDescription ToBroombridgeV0_2(
this ElectronicStructureProblem problem
) => new V0_2.ProblemDescription
{
BasisSet = problem.BasisSet != null
? new V0_1.BasisSet
{
Name = problem.BasisSet?.Name,
Type = problem.BasisSet?.Type
}
: null,
CoulombRepulsion = problem.CoulombRepulsion.ToBroombridgeV0_2(),
EnergyOffset = problem.EnergyOffset.ToBroombridgeV0_2(),
FciEnergy = problem.FciEnergy?.ToBroombridgeV0_2(),
Geometry = problem.Geometry?.ToBroombridgeV0_2(),
Hamiltonian = problem.OrbitalIntegralHamiltonian.ToBroombridgeV0_1(),
InitialStates = problem.InitialStates?.ToBroombridgeV0_2(),
Metadata = problem.Metadata,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
ScfEnergy = problem.ScfEnergy?.ToBroombridgeV0_2(),
ScfEnergyOffset = problem.ScfEnergyOffset?.ToBroombridgeV0_2()
};
internal static IEnumerable <Action> IsEqualTo(this ElectronicStructureProblem expected, ElectronicStructureProblem actual)
{
// NB: This does not yet check all metadata, as some metadata does not yet roundtrip
// correctly. See https://github.com/microsoft/QuantumLibraries/issues/279 for an
// example and for discussion.
yield return(() =>
actual.CoulombRepulsion.Value.Should().Be(
expected.CoulombRepulsion.Value,
because: "Coulomb repulsion should match"
));
yield return(() =>
actual.EnergyOffset.Value.Should().Be(
expected.EnergyOffset.Value,
because: "energy offset should match"
));
yield return(() =>
actual.NElectrons.Should().Be(
expected.NElectrons,
because: "# of electrons should match"
));
yield return(() =>
actual.NOrbitals.Should().Be(
expected.NOrbitals,
because: "# of orbitals should match"
));
// yield return () =>
// actual.OrbitalIntegralHamiltonian.Terms.Should().ContainKeys(
// expected.OrbitalIntegralHamiltonian.Terms.Keys
// ).And.HaveCount(
// expected.OrbitalIntegralHamiltonian.Terms.Count,
// because: "# of kinds of terms should match"
// );
var onlyInActual =
actual.OrbitalIntegralHamiltonian.Terms.Keys
.Except(expected.OrbitalIntegralHamiltonian.Terms.Keys);
// Make sure that any keys that are only in the actual
// problem are trivial.
foreach (var termType in onlyInActual)
{
var term = actual.OrbitalIntegralHamiltonian.Terms[termType];
// Make sure that any terms, if present, have coefficient zero.
yield return(() => term.Values.Should().OnlyContain(item => item.Value == 0.0));
}
// Check the actual terms themselves.
foreach (var termType in expected.OrbitalIntegralHamiltonian.Terms.Keys)
{
yield return(() =>
actual.OrbitalIntegralHamiltonian.Terms[termType].Count.Should().Be(
expected.OrbitalIntegralHamiltonian.Terms[termType].Count,
because: $"# of terms of type {termType} should match"
));
// Now that we've checked that the count is correct, we can check
// each individual term.
foreach (var index in expected.OrbitalIntegralHamiltonian.Terms[termType])
{
yield return(() =>
actual.OrbitalIntegralHamiltonian.Terms[termType][index.Key].Should().Be(
index.Value,
$"term with index {index.Key} of type {termType} should match"
));
}
}
}
