using LinearAlgebra, DifferentialEquations, Interpolations include("bisection.jl") include("common.jl") include("system.jl") const M_n = 939.0 # MeV/c2 const M_p = 939.0 # MeV/c2 "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, f1(r) = M-Φ0(r)-W0(r)-(p-0.5)*2B0(r)-p*A0(r) is a function of r in MeV (see optimized_dirac_potentials()), f2(r) = -M+Φ0(r)-W0(r)-(p-0.5)*2B0(r)-p*A0(r) is a function of r in MeV (see optimized_dirac_potentials()), 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::Vector{Float64}, u::Vector{Float64}, (κ, E, f1, f2), r::Float64) # TODO: Static typing (g, f) = u @inbounds du[1] = -(κ/(r + r_reg)) * g + (E + f1(r)) * f / ħc @inbounds du[2] = (κ/(r + r_reg)) * f - (E + f2(r)) * g / ħc end "Get the potentials f1 and f2 that goes into the Dirac equation, defined as f1(r) = M-Φ0(r)-W0(r)-(p-0.5)*2B0(r)-p*A0(r), f2(r) = -M+Φ0(r)-W0(r)-(p-0.5)*2B0(r)-p*A0(r)." function optimized_dirac_potentials(p::Bool, s::system) M = p ? M_p : M_n f1s = zero_array(s) f2s = zero_array(s) @. f1s = M - s.Φ0 - s.W0 - (p - 0.5) * 2 * s.B0 - p * s.A0 @. f2s = -M + s.Φ0 - s.W0 - (p - 0.5) * 2 * s.B0 - p * s.A0 f1 = linear_interpolation(rs(s), f1s) f2 = linear_interpolation(rs(s), f2s) return (f1, f2) end "Approximate boundary condition for u(r)=[g(r), f(r)] at r -> ∞ where κ is the generalized angular momentum, p is true for proton and false for neutron, E is the energy in MeV, r is the radius in fm." function asymp_BC(κ::Int, p::Bool, E::Float64, r::Float64) M = p ? M_p : M_n g = 1.0 f = ħc / (E + M) * (-√(M^2 - E^2) + κ/r) * g return [g, f] end "Initial boundary condition for u(r)=[g(r), f(r)] at r=0" init_BC() = [1.0, 1.0] # TODO: Why not [0.0, 1.0]? "Solve the Dirac equation and return the wave function u(r)=[g(r), f(r)] where matching_point marks the partitioning position (between 0.0 and 1.0) for shooting method, the solution would be returned as a 2×(1+divs) matrix." function solveNucleonWf(κ, p::Bool, E, s::system; normalize=true, algo=Vern9(), matching_point=0.15) (f1, f2) = optimized_dirac_potentials(p, s) # partitioning mid_idx = s.divs * matching_point |> round |> Int r_mid = rs(s)[mid_idx] left_r = rs(s)[1:mid_idx] right_r = rs(s)[mid_idx:end] # left partition prob = ODEProblem(dirac!, init_BC(), (0, r_mid)) sol = solve(prob, algo, p=(κ, E, f1, f2), saveat=left_r) wf_left = hcat(sol.u...) # right partition prob = ODEProblem(dirac!, asymp_BC(κ, p, E, s.r_max), (s.r_max, r_mid)) sol = solve(prob, algo, p=(κ, E, f1, f2), saveat=right_r) wf_right = reverse(hcat(sol.u...); dims=2) # join two segments u1 = wf_left[:, end] u2 = wf_right[:, 1] if norm(u2) < 1e-10 @warn "Right partition too small to rescale, setting to zero" wf_right .= 0.0 else proj = only(u1' * u2) / norm(u2)^2 wf_right .*= proj end wf = hcat(wf_left[:, 1:(end - 1)], wf_right) if normalize g2_int = simpsons_integrate(wf[1, :] .^ 2, Δr(s)) f2_int = simpsons_integrate(wf[2, :] .^ 2, Δr(s)) wf ./= sqrt(g2_int + f2_int) end return wf end "Returns a function that solves the Dirac equation in two partitions and returns the determinant of [g_left(r) g_right(r); f_left(r) f_right(r)], where is r is in fm." function determinantFunc(κ, p::Bool, s::system, r::Float64=s.r_max/2, algo=Vern9()) (f1, f2) = optimized_dirac_potentials(p, s) prob_left = ODEProblem(dirac!, init_BC(), (0, r)) function func(E) prob_right = ODEProblem(dirac!, asymp_BC(κ, p, E, s.r_max), (s.r_max, r)) u_left = solve(prob_left, algo, p=(κ, E, f1, f2), saveat=[r]) u_right = solve(prob_right, algo, p=(κ, E, f1, f2), saveat=[r]) return u_left[1, 1] * u_right[2, 1] - u_right[1, 1] * u_left[2, 1] end return func end "Find all bound energies between E_min (=850.0) and E_max (=938.0) 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::Bool, s::system, E_min=850.0, E_max=938.0; tol_digits=8) func = determinantFunc(κ, p, s) Es = find_all_zeros(func, E_min, E_max; partitions=200, tol=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::Bool, s::system, E_min=850.0, E_max=938.0) 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, s, 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 "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 "Pair degeneracy Ω = (2j+1)/2 for a given κ (equals |κ|)" Ω_κ(κ::Int) = abs(κ) "Constant-G monopole pairing strength: G = 20/A MeV [Bohr-Mottelson Vol. 1]" pairing_G(s::system)::Float64 = 20.0 / A(s) "Energy window (MeV) around the Fermi level within which BCS pairing is active; orbitals below (above) the window are treated as fully filled (empty) core states. This cut-off regularizes the otherwise ill-defined constant-G gap equation." const E_pair_window = 5.0 "Sharp (non-pairing) filling of the Z_or_N lowest orbitals — kept for diagnostics." function fillNucleons(Z_or_N::Int, κs, Es)::spectrum occ = zeros(Float64, length(κs)) rem = Z_or_N for i in sortperm(Es) rem ≤ 0 && break take = min(2 * Ω_κ(κs[i]), rem) occ[i] = take rem -= take end @assert rem == 0 "All orbitals could not be filled" return spectrum(κs, Es, occ, 0.0, 0.0) end "Solve BCS equations for a constant-G monopole pairing force. Returns (λ, Δ, occ) where occ[i] = 2 Ω_i v²_i sums to N_target, and the canonical-basis occupations are v²_i = ½(1 - (ε_i − λ)/√((ε_i − λ)² + Δ²)) [Vretenar et al. 2005, Eq. 50]. Orbitals outside ±E_window of the Fermi level are frozen as fully filled / empty." function solveBCS(κs::Vector{Int}, Es::Vector{Float64}, G::Float64, N_target::Int; E_window::Float64=E_pair_window, tol::Float64=1e-10, max_iter::Int=200) isempty(κs) && return (0.0, 0.0, Float64[]) Ω = Float64.(Ω_κ.(κs)) occ = zeros(Float64, length(κs)) # Sharp-filling estimate of the Fermi level idx = sortperm(Es) cum = cumsum(2 .* Ω[idx]) i_HOMO = findfirst(≥(N_target), cum) i_HOMO === nothing && error("Not enough orbitals for N_target=$N_target particles") λ_F = Es[idx[i_HOMO]] # Core (frozen filled), active (paired), and above-window (empty) core = findall(e -> e < λ_F - E_window, Es) active = findall(e -> abs(e - λ_F) ≤ E_window, Es) occ[core] .= 2 .* Ω[core] N_active = N_target - sum(occ[core]) max_active = 2 * sum(Ω[active]) # Closed / trivial case: no pairing to solve in the active window if N_active ≤ 0 || N_active ≥ max_active rem = N_active for i in sort(active, by = i -> Es[i]) take = clamp(rem, 0.0, 2 * Ω[i]) occ[i] = take rem -= take end return (λ_F, 0.0, occ) end Es_a, Ω_a = Es[active], Ω[active] v²(λ, Δ) = @. 0.5 * (1 - (Es_a - λ) / sqrt((Es_a - λ)^2 + Δ^2)) N_of(λ, Δ) = sum(2 .* Ω_a .* v²(λ, Δ)) gap_f(λ, Δ) = G/2 * sum(@. Ω_a / sqrt((Es_a - λ)^2 + Δ^2)) - 1 λ, Δ = λ_F, 1.0 λ_lo, λ_hi = minimum(Es_a) - 10.0, maximum(Es_a) + 10.0 for _ in 1:max_iter λ_new = bisection(λ -> N_of(λ, Δ) - N_active, λ_lo, λ_hi; tol=tol) Δ_new = gap_f(λ_new, 0.0) < 0 ? 0.0 : bisection(Δ -> gap_f(λ_new, Δ), 0.0, 50.0; tol=tol) converged = abs(λ_new - λ) < tol && abs(Δ_new - Δ) < tol λ, Δ = λ_new, Δ_new converged && break end occ[active] .= 2 .* Ω_a .* v²(λ, Δ) return (λ, Δ, occ) end "Fill orbitals via BCS with constant-G monopole pairing and return the spectrum." function fillNucleonsBCS(N_target::Int, κs, Es, G::Float64)::spectrum (λ, Δ, occ) = solveBCS(κs, Es, G, N_target) return spectrum(κs, Es, occ, Δ, λ) end "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 arrays κs, Es, occs tabulate the energies and occupation numbers corresponding to each κ, the other parameters are defined above" function calculateNucleonDensity(p::Bool, s::system)::Tuple{Vector{Float64}, Vector{Float64}} spectrum = p ? s.p_spectrum : s.n_spectrum (κs, Es, occs) = (spectrum.κ, spectrum.E, spectrum.occ) ρr2 = zeros(2, s.divs + 1) # ρ×r² values for (κ, E, occ) in zip(κs, Es, occs) occ < 1e-10 && continue wf = solveNucleonWf(κ, p, E, s; normalize=true) wf2 = wf .* wf ρr2 += (occ / (4 * pi)) * wf2 # 2j+1 factor is accounted in the occupancy number end r2s = rs(s).^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 "For a nucleon species, solve the Dirac equation and save the spectrum & densities in-place where the other parameters are defined above" function solveNucleonDensity!(p::Bool, s::system, E_min=850.0, E_max=938.0) κs, Es = findAllOrbitals(p, s, E_min, E_max) spec = fillNucleonsBCS(Z_or_N(s, p), κs, Es, pairing_G(s)) if p s.p_spectrum = spec else s.n_spectrum = spec end (ρ_s, ρ_v) = calculateNucleonDensity(p, s) if p s.ρ_sp = ρ_s s.ρ_vp = ρ_v else s.ρ_sn = ρ_s s.ρ_vn = ρ_v end end "Total energy of filled nucleons in the system, including the BCS pairing energy E_pair = −Δ²/G for each species [Vretenar et al. 2005, Eq. 34 with constant-G pp-force]." function nucleon_E(s::system) G = pairing_G(s) E_sp = sum(s.p_spectrum.occ .* (s.p_spectrum.E .- M_p)) + sum(s.n_spectrum.occ .* (s.n_spectrum.E .- M_n)) E_pair = -(s.p_spectrum.Δ^2 + s.n_spectrum.Δ^2) / G return E_sp + E_pair end