Observables
AtomicStructure.Observable — TypeObservableRepresents a physical quantity that can be observed, which is calculated as the matrix element of an operator between two configurations. All physical observables are real.
Missing docstring for Observable(operator::QuantumOperator, atom::A, overlaps::Vector{<:OrbitalOverlap}, integrals::Vector{OrbitalIntegral}, integral_map::Dict{Any,Int}, symmetries::Dict, selector::Function; double_counted::Bool) where {T,A<:Atom{T}}. Check Documenter's build log for details.
AtomicStructure.observe! — Functionobserve!(A::M, o::Observable)Compute the observable o between all configurations and store the results as matrix elements of A.
observe!(A::M, atom::Atom, o::Observable)Compute the observable o between all configurations and store the results as matrix elements of A. The right-hand side vectors are taken from the equations, whereas the lefth-hand side vectors are taken from atom.
observe!(A::M, o::Observable, atom::Atom)Compute the observable o between all configurations, store the results as matrix elements of A, and finally contract with respect to the mixing coefficients of atom and return the result as a scalar. o is not update!d with respect to atom.
observe!(A::M, o::Observable, a::Atom, b::Atom)Compute the observable o between all configurations, store the results as matrix elements of A, and finally contract with respect to the mixing coefficients of atoms a & b and return the result as a scalar, which corresponds to a transition between the states of the respective atoms. o will be update!d with respect to b.