Energy expressions
AngularMomentumAlgebra.integrate_spinor
— Functionintegrate_spinor(me)
Perform the spin-angular integration of the matrix element me
, leaving only a radial integral multiplied by a spin-angular coefficient. The spin-angular integral is dependent on the specific combination of spin-orbitals and the operator (expressed as a tensor); the default implementation is to leave me
as-is, corresponding to a spin-angular integral of unity.
integrate_spinor(me::OrbitalMatrixElement{2,<:Any,<:CoulombInteraction,<:Any})
Perform the spin-angular integration of the two-electron matrix element me
, by first multipole-expanding the Coulomb interaction and then integrating all the resulting terms over the spin-angular coordinates (see multipole_expand
).
integrate_spinor(integral::NBodyTermFactor)
Dummy method that returns integral
unchanged, used for all NBodyTermFactor
s that are not to be multipole-expanded.
Base.Matrix
— TypeMatrix(op::QuantumOperator,
spin_cfgs::Vector{<:Configuration{<:SpinOrbital}}[, overlaps])
Generate the energy-expression associated with the quantum operator op
, in the basis of the spin-configurations spin_cfgs
, with an optional set of orbital overlaps
, specifying any desired non-orthogonalities. The energy expression is generated in a basis-agnostic way by EnergyExpressions.jl and each term is then integrated over the spin-angular coordinates using integrate_spinor
.