v0.13.0

Rimu v0.13.0

Diff since v0.12.0

Breaking changes

• Changes to the AbstractHamiltonian interface: The function allowed_address_type is removed and replaced by the function allows_address_type, which takes two arguments, an operator and a type and returns a boolean.

New features

• AbstractOperator is a new abstract type that can be used for operators that are to be used as observables, e.g. for calculating their dot products in the context of a ReplicaStrategy. AbstractOperator is a supertype of AbstractHamiltonian and has a similar interface but doesn't require starting_address.
• VectorInterface.scalartype is defined for AbstractHamiltonian and AbstractOperator to define the underlying scalar type. In contrast, eltype defines the type returned by diagonal_element, offdiagonals, and the three-way dot product. This may be an array for AbstractOperator only. For AbstractHamiltonians the etype and scalartype should be identical.
• Attempting to use a complex Hamiltonian with ProjectorMonteCarloProblem throws an error.
• The SingleParticleExcitation and TwoParticleExcitation operators, which can be used to compute reduced density matrices were added.
• ExtendedHubbardReal1D now supports twisted boundary conditions and complex hopping strengths.
• The number of MPI calls during a projector Monte Carlo run has been reduced.

Merged pull requests:

• Extra boundary conditions (#265) (@Skuwar1)
• Fix the docstring of BasisSetRepresentation (#273) (@joachimbrand)
• Feature/reduced density matrix (#276) (@Skuwar1)
• Observables (#278) (@joachimbrand)
• Fix num_particles for OccupationNumberFS (#279) (@mtsch)
• Reduce the number of collective MPI calls (#280) (@mtsch)

Closed issues:

• Documentation: consistently denote Fock-space operators with hats (#230)
• ERROR: UndefVarError: ProjectorMonteCarloProblem not defined (#259)
• Documentation of releases is not properly saved (#266)