using DifferentialEquations, Roots const ħc = 197.33 # MeVfm const M_n = 939.0 # MeV/c2 const M_p = 939.0 # MeV/c2 const r_reg = 1E-8 # fm # regulator for the centrifugal term "The spherical Dirac equation that returns du=[dg, df] in-place where u=[g, f] are the reduced radial components evaluated at r, κ is the generalized angular momentum, p is true for proton and false for neutron, E in the energy in MeV, Φ0, W0, B0, A0 are the mean-field potentials (couplings included) in MeV as functions of r in fm, r is the radius in fm. Reference: P. Giuliani, K. Godbey, E. Bonilla, F. Viens, and J. Piekarewicz, Frontiers in Physics 10, (2023)" function dirac!(du, u, (κ, p, E, Φ0, W0, B0, A0), r) M = p ? M_p : M_n common1 = E - W0(r) - (p - 0.5) * 2B0(r) - p * A0(r) common2 = M - Φ0(r) (g, f) = u du[1] = -(κ/(r + r_reg)) * g + (common1 + common2) * f / ħc du[2] = (κ/(r + r_reg)) * f - (common1 - common2) * g / ħc end "Solve the Dirac equation and return the wave function u(r)=[g(r), f(r)] where divs is the number of mesh divisions so solution would be returned as a 2×(1+divs) matrix, shooting method divides the interval into two partitions at r_max/2, ensuring convergence at both r=0 and r=r_max, the other parameters are the same from dirac!(...)." function solveNucleonWf(κ, p, E, Φ0, W0, B0, A0, r_max, divs; shooting=true, normalize=true) saveat = r_max / divs if shooting @assert divs % 2 == 0 "divs must be an even number when shooting=true" prob = ODEProblem(dirac!, [0, 1], (r_max, r_max / 2)) sol = solve(prob, RK4(), p=(κ, p, E, Φ0, W0, B0, A0), saveat=saveat) wf_right = reverse(hcat(sol.u...); dims=2) r_max = r_max / 2 # for the next step end prob = ODEProblem(dirac!, [0, 1], (0, r_max)) sol = solve(prob, RK4(), p=(κ, p, E, Φ0, W0, B0, A0), saveat=saveat) wf = hcat(sol.u...) if shooting # join two segments rescale_factor_g = wf[1, end] / wf_right[1, 1] rescale_factor_f = wf[2, end] / wf_right[2, 1] @assert isfinite(rescale_factor_g) && isfinite(rescale_factor_f) "Cannot rescale the right partition" isapprox(rescale_factor_g, rescale_factor_f; rtol=0.03) || @warn "Discontinuity between two partitions" wf_right_rescaled = wf_right .* ((rescale_factor_g + rescale_factor_f) / 2) wf = hcat(wf[:, 1:(end - 1)], wf_right_rescaled) end if normalize norm = sum(wf .* wf) * r_max / divs # integration by Reimann sum wf = wf ./ sqrt(norm * 2) # WHY FACTOR OF 2? end return wf end "Solve the Dirac equation and return g(r=r_max) where r_max is the outer boundary in fm, the other parameters are the same from dirac!(...)." function boundaryValue(κ, p, E, Φ0, W0, B0, A0, r_max; dtype=Float64, algo=RK4()) prob = ODEProblem(dirac!, convert.(dtype, [0, 1]), (0, r_max)) sol = solve(prob, algo, p=(κ, p, E, Φ0, W0, B0, A0), saveat=[r_max], save_idxs=[1]) return sol[1, 1] end "Find all bound energies between E_min (=0) and E_max (=mass) where tol_digits determines the precision for root finding and the threshold for identifying duplicates, the other parameters are the same from dirac!(...)." function findEs(κ, p, Φ0, W0, B0, A0, r_max, E_min=0, E_max=(p ? M_p : M_n), tol_digits=5) f(E) = boundaryValue(κ, p, E, Φ0, W0, B0, A0, r_max) Es = find_zeros(f, (E_min, E_max); xatol=1/10^tol_digits) return unique(E -> round(E; digits=tol_digits), Es) end "Find all orbitals and return two lists containing κ values and corresponding energies for a single species where the other parameters are defined above" function findAllOrbitals(p, Φ0, W0, B0, A0, r_max, E_min=0, E_max=(p ? M_p : M_n)) κs = Int[] Es = Float64[] # start from κ=-1 and go both up and down for direction in [-1, 1] for κ in direction * (1:100) # cutoff is 100 new_Es = findEs(κ, p, Φ0, W0, B0, A0, r_max, E_min, E_max) if isempty(new_Es); break; end append!(Es, new_Es) append!(κs, fill(κ, length(new_Es))) end end return (κs, Es) end "For a given list of κ values with corresponding energies, attempt to fill N lowest lying orbitals and return occupancy numbers" function fillNucleons(N::Int, κs, Es) sort_i = sortperm(Es) occ = zeros(Int, length(κs)) for i in sort_i if N ≤ 0; break; end; max_occ = 2 * j_κ(κs[i]) + 1 occ[i] = min(max_occ, N) N -= occ[i] end N == 0 || @warn "All orbitals could not be filled" return occ end "Total angular momentum j for a given κ value" j_κ(κ::Int) = abs(κ) - 1/2 "Orbital angular momentum l for a given κ value" l_κ(κ::Int) = abs(κ) - (κ < 0) # since true = 1 and false = 0 "Calculate scalar and vector densities of a nucleon species on [0,r_max] divided into (divs+1) points and returns them as vectors (ρ_s, ρ_v) where the other parameters are defined above" function calculateNucleonDensity(N, p, Φ0, W0, B0, A0, r_max, divs, E_min=0, E_max=(p ? M_p : M_n)) κs, Es = findAllOrbitals(p, Φ0, W0, B0, A0, r_max, E_min, E_max) occs = fillNucleons(N, κs, Es) ρr2 = zeros(2, divs + 1) # ρ×r² values for (κ, E, occ) in zip(κs, Es, occs) wf = solveNucleonWf(κ, p, E, Φ0, W0, B0, A0, r_max, divs; shooting=true, normalize=true) wf2 = wf .* wf ρr2 += (occ / (4 * pi)) * wf2 # 2j+1 factor is accounted in the occupancy number end r2s = (collect ∘ range)(0, r_max, length=divs+1).^2 ρ = ρr2 ./ transpose(r2s) ρ[:, 1] .= ρ[:, 2] # dirty fix for NaN at r=0 ρ_s = ρ[1, :] - ρ[2, :] # g^2 - f^2 ρ_v = ρ[1, :] + ρ[2, :] # g^2 + f^2 return (ρ_s, ρ_v) end