void NormTerms()
{
var hamiltonian = new OrbitalIntegralHamiltonian();
hamiltonian.AddRange(orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())));
var oneNorm = hamiltonian.Norm();
hamiltonian.AddRange(orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())));
Assert.Equal(oneNorm * 2.0, hamiltonian.Norm());
hamiltonian.AddRange(orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())));
Assert.Equal(oneNorm * 3.0, hamiltonian.Norm());
hamiltonian.AddRange(orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())));
Assert.Equal(oneNorm * 4.0, hamiltonian.Norm());
}
void CheckTermPresent()
{
var hamiltonian = new OrbitalIntegralHamiltonian();
var addTerms0 = orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())).ToList();
hamiltonian.AddRange(addTerms0);
// Check that all terms present.
foreach (var term in addTerms0)
{
Assert.Equal(term.Item2, hamiltonian.GetTerm(term.o));
}
// Now check that indexing is by value and not by reference.
var newTerms0Copy = new[] {
new[] { 0, 0 },
new[] { 1, 1 },
new[] { 0, 0, 0, 0 },
new[] { 0, 1, 0, 1 },
new[] { 0, 1, 1, 0 },
new[] { 1, 1, 1, 1 }
}.Select(o => new OrbitalIntegral(o, 0.123));
foreach (var term in addTerms0.Zip(newTerms0Copy, (a, b) => (a.Item2.Value, b)))
{
Assert.Equal(term.Item1, hamiltonian.GetTerm(term.b).Value);
}
var orb = new OrbitalIntegral(new[] { 0, 1, 1, 0 }, 4.0);
Assert.Equal(new[] { 0, 1, 1, 0 }, orb.OrbitalIndices);
Assert.Equal(addTerms0[4].o.OrbitalIndices, orb.OrbitalIndices);
Debug.WriteLine($"Term type is { orb.TermType.ToString()}");
Debug.WriteLine($"Coefficient is { hamiltonian.Terms[orb.TermType][new OrbitalIntegral(orb.OrbitalIndices, orb.Coefficient)]}");
Debug.WriteLine($"Coefficient is { hamiltonian.Terms[orb.TermType][addTerms0[4].o]}");
Assert.True(0.663472101 == hamiltonian.Terms[orb.TermType][new OrbitalIntegral(orb.OrbitalIndices, orb.Coefficient)]);
}
void BuildHamiltonian()
{
var hamiltonian = new OrbitalIntegralHamiltonian();
hamiltonian.AddRange(orbitalIntegrals.Select(o => (o, o.Coefficient.ToDoubleCoeff())));
}