p-space systems refactored

calculations/3body_Berggren_B2R_EC.jl

@@ -1,5 +1,23 @@
+include("../p_space.jl")
 include("../EC.jl")
 
+Λ = 0
+m = 1.0
+V_of_r(r) =  2 * exp(-(r-3)^2 / (1.5)^2)
+
+vertices = [0, 2 - 0.2im, 3, 4]
+subdivisions = [15, 10, 10]
+jmax = 4
+
+E_max = 40
+μω_global = 0.5
+
+H0, weights = get_3b_H_matrix(jacobi, V_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m)
+
+# Vp = perturbation to make the state artificially bound
+Vp_of_r(r) = -exp(-(r/3)^2)
+Vp, _ = get_3b_H_matrix(jacobi, Vp_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m, false, true)
+
 training_c = [2.6, 2.4, 2.2, 2.0, 1.8]
 extrapolating_c = 0.0 : 0.2 : 1.2
 
@@ -13,24 +31,6 @@ extrapolating_ref = [4.076662025307587-0.012709842443350328im,
     1.7164583929199813-0.0005455212208182736im,
     1.233088227541505-0.0003070320106485624im]
 
-include("../p_space_3body_resonance.jl")
-H0 = H
-
-# Vp = perturbation to make the state artificially bound
-Vp_of_r(r) = -exp(-(r/3)^2)
-Vp_l(j, k, kp) = Vl_mat_elem(Vp_of_r, j, k, kp; atol=atol, maxevals=maxevals, R_cutoff=R_cutoff)
-
-@time "Vp block diagonal part" begin
-    Vpb_blocks = [kron_sum(get_V_matrix((k, kp) -> Vp_l(j1, k, kp), ks, ws), spzeros(length(ks), length(ks))) for (j1, _) in js]
-    Vpb = blockdiag(sparse.(Vpb_blocks)...)
-end
-
-@time "Vp2_HO" Vp2_HO =  get_jacobi_V2_matrix(Vp_of_r, basis_ho, μω_global; atol=atol, maxevals=maxevals)
-@time "Vp2" Vp2 = W_left * Vp2_HO * transpose(W_right)
-@time "Vp" Vp = Vpb + Vp2
-
-weights = repeat(kron(ws, ws), jmax + 1)
-
 EC = affine_EC(H0, Vp, weights)
 train!(EC, training_c; ref_eval=training_ref, CAEC=true)
 extrapolate!(EC, extrapolating_c; ref_eval=extrapolating_ref)

calculations/3body_Berggren_R2R_EC.jl

@@ -1,5 +1,23 @@
+include("../p_space.jl")
 include("../EC.jl")
 
+Λ = 0
+m = 1.0
+V_of_r(r) =  2 * exp(-(r-3)^2 / (1.5)^2)
+
+vertices = [0, 2 - 0.2im, 3, 4]
+subdivisions = [15, 10, 10]
+jmax = 4
+
+E_max = 40
+μω_global = 0.5
+
+H0, weights = get_3b_H_matrix(jacobi, V_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m)
+
+# Vp = perturbation to make the state artificially bound
+Vp_of_r(r) = -exp(-(r/3)^2)
+Vp, _ = get_3b_H_matrix(jacobi, Vp_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m, false, true)
+
 training_c = [1.1, 0.9, 0.7, 0.5]
 extrapolating_c = 0.0 : 0.2 : 1.2
 
@@ -16,24 +34,6 @@ extrapolating_ref = [4.076662025307587-0.012709842443350328im,
     1.7164583929199813-0.0005455212208182736im,
     1.233088227541505-0.0003070320106485624im]
 
-include("../p_space_3body_resonance.jl")
-H0 = H
-
-# Vp = perturbation to make the state artificially bound
-Vp_of_r(r) = -exp(-(r/3)^2)
-Vp_l(j, k, kp) = Vl_mat_elem(Vp_of_r, j, k, kp; atol=atol, maxevals=maxevals, R_cutoff=R_cutoff)
-
-@time "Vp block diagonal part" begin
-    Vpb_blocks = [kron_sum(get_V_matrix((k, kp) -> Vp_l(j1, k, kp), ks, ws), spzeros(length(ks), length(ks))) for (j1, _) in js]
-    Vpb = blockdiag(sparse.(Vpb_blocks)...)
-end
-
-@time "Vp2_HO" Vp2_HO =  get_jacobi_V2_matrix(Vp_of_r, basis_ho, μω_global; atol=atol, maxevals=maxevals)
-@time "Vp2" Vp2 = W_left * Vp2_HO * transpose(W_right)
-@time "Vp" Vp = Vpb + Vp2
-
-weights = repeat(kron(ws, ws), jmax + 1)
-
 EC = affine_EC(H0, Vp, weights)
 train!(EC, training_c; ref_eval=training_ref, CAEC=false)
 extrapolate!(EC, extrapolating_c; ref_eval=extrapolating_ref)

p_space.jl

@@ -1,5 +1,6 @@
 using LinearAlgebra
 using SpecialFunctions, FastGaussQuadrature, QuadGK
+include("ho_basis.jl")
 
 function gausslegendre_shifted(a, b, n)
     scale = (b - a) / 2
@@ -59,3 +60,56 @@ function Vl_mat_elem(V_of_r, l, p, q; atol=0, maxevals=10^7, R_cutoff=Inf)
     (integral, _) = quadgk(integrand, 0, R_cutoff; atol=atol, maxevals=maxevals)
     return (2 / pi) * integral
 end
+
+"Return the Hamiltonian matrix (and the array of weights) for the given system."
+function get_3b_H_matrix(coord_system::coordinate_system, V_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m=1.0, kinetic_part=true, potential_part=true; atol=10^-5, maxevals=10^5, R_cutoff=16, verbose=true)
+    if coord_system == jacobi
+        μ1ω1 = μω_global * 1/2
+        μ2ω2 = μω_global * 2
+        μ1 = m * 1/2
+        μ2 = m * 2/3
+    else
+        error("Only Jacobi coordinates are implemented")
+    end
+
+    verbose && println("No of threads = ", Threads.nthreads())
+
+    V_l(j, k, kp) = Vl_mat_elem(V_of_r, j, k, kp; atol=atol, maxevals=maxevals, R_cutoff=R_cutoff)
+
+    ks, ws = get_mesh(vertices, subdivisions)
+    weights = repeat(kron(ws, ws), jmax + 1)
+    block_size = length(ks)
+    tri((j1, j2)) = triangle_ineq(j1, j2, Λ)
+    js = collect(Iterators.filter(tri, iter_prod(0:jmax, 0:jmax)))
+    basis = iter_prod(js, zip(ks, ws), zip(ks, ws)) # basis = ((j1, j2), (k1, w1), (k2, w2))
+    basis_size = length(js) * length(ks)^2
+    @assert length(basis) == basis_size "Something wrong with the basis"
+    verbose && println("Basis size = $basis_size")
+
+    out = spzeros(basis_size, basis_size)
+
+    @time "Block diagonal part" begin
+        if kinetic_part & potential_part
+            Hb_blocks = [kron_sum(get_H_matrix((k, kp) -> V_l(j1, k, kp), ks, ws, μ1), get_T_matrix(ks, μ2)) for (j1, _) in js]
+        elseif kinetic_part
+            Hb_blocks = [kron_sum(get_T_matrix(ks, μ1), get_T_matrix(ks, μ2)) for _ in js]
+        elseif potential_part
+            Hb_blocks = [kron_sum(get_V_matrix((k, kp) -> V_l(j1, k, kp), ks, ws), spzeros(block_size, block_size)) for (j1, _) in js]
+        end
+        out += blockdiag(sparse.(Hb_blocks)...)
+    end
+
+    if potential_part
+        basis_ho = ho_basis_2B(E_max, Λ)
+        verbose && println("HO basis size = ", basis_ho.dim)
+    
+        @time "V2_HO" V2_HO =  get_jacobi_V2_matrix(V_of_r, basis_ho, μω_global)
+
+        @time "W_right" W_right = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=true)
+        @time "W_left" W_left = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=false)
+
+        @time "V2" out += W_left * V2_HO * transpose(W_right)
+    end
+
+    return (out, weights)
+end

p_space_3body.jl

@@ -1,56 +1,18 @@
-using LinearAlgebra, SparseArrays, Arpack
+using Arpack
-include("common.jl")
 include("p_space.jl")
-include("ho_basis.jl")
-
-println("No of threads = ", Threads.nthreads())
-
-atol = 10^-5
-maxevals = 10^5
-R_cutoff = 16
 
 Λ = 0
 m = 1.0
-μ1 = m * 1/2
+V_of_r(r) = -2 * exp(-r^2 / 4)
-μ2 = m * 2/3
-
-Va = -2
-Ra = 2
-V_of_r(r) = Va * exp(-r^2 / Ra^2)
-V_l(j, k, kp) = Vl_mat_elem(V_of_r, j, k, kp; atol=atol, maxevals=maxevals, R_cutoff=R_cutoff)
 
 vertices = [0, 0.5 - 0.3im, 1, 4]
 subdivisions = [10, 10, 10]
-ks, ws = get_mesh(vertices, subdivisions)
-
 jmax = 4
-tri((j1, j2)) = triangle_ineq(j1, j2, Λ)
-js = collect(Iterators.filter(tri, iter_prod(0:jmax, 0:jmax)))
-
-basis = iter_prod(js, zip(ks, ws), zip(ks, ws)) # basis = ((j1, j2), (k1, w1), (k2, w2))
-basis_size = length(js) * length(ks)^2
-@assert length(basis) == basis_size "Something wrong with the basis"
-println("Basis size = $basis_size")
-
-@time "Block diagonal part" begin
-    Hb_blocks = [kron_sum(get_H_matrix((k, kp) -> V_l(j1, k, kp), ks, ws, μ1), get_T_matrix(ks, μ2)) for (j1,_ ) in js]
-    Hb = blockdiag(sparse.(Hb_blocks)...)
-end
 
 E_max = 30
 μω_global = 0.5
-μ1ω1 = μω_global * 1/2
-μ2ω2 = μω_global * 2
 
-basis_ho = ho_basis_2B(E_max, Λ)
+H, _ = get_3b_H_matrix(jacobi, V_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m)
-
-@time "V2_HO" V2_HO =  get_jacobi_V2_matrix(V_of_r, basis_ho, μω_global)
-
-@time "W_right" W_right = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=true)
-@time "W_left" W_left = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=false)
-
-@time "V2" V2 = W_left * V2_HO * transpose(W_right)
-@time "H" H = Hb + V2
 
 @time "Eigenvalues" evals, _ = eigs(H, nev=3, ncv=24, which=:SR, maxiter=5000, tol=1e-5, ritzvec=false, check=1)
 display(evals)

p_space_3body_resonance.jl

@@ -1,55 +1,20 @@
-using LinearAlgebra, SparseArrays, Arpack
+using Arpack
-include("common.jl")
 include("p_space.jl")
-include("ho_basis.jl")
-
-println("No of threads = ", Threads.nthreads())
-atol = 10^-5
-maxevals = 10^5
-R_cutoff = 16
-
-Λ = 0
-m = 1.0
-μ1 = m * 1/2
-μ2 = m * 2/3
 
 target = 4.0766890719636875 - 0.012758927741074495im
 
+Λ = 0
+m = 1.0
 V_of_r(r) =  2 * exp(-(r-3)^2 / (1.5)^2)
-V_l(j, k, kp) = Vl_mat_elem(V_of_r, j, k, kp; atol=atol, maxevals=maxevals, R_cutoff=R_cutoff)
 
 vertices = [0, 2 - 0.2im, 3, 4]
 subdivisions = [15, 10, 10]
-ks, ws = get_mesh(vertices, subdivisions)
-
 jmax = 4
-tri((j1, j2)) = triangle_ineq(j1, j2, Λ)
-js = collect(Iterators.filter(tri, iter_prod(0:jmax, 0:jmax)))
-
-basis = iter_prod(js, zip(ks, ws), zip(ks, ws)) # basis = ((j1, j2), (k1, w1), (k2, w2))
-basis_size = length(js) * length(ks)^2
-@assert length(basis) == basis_size "Something wrong with the basis"
-println("Basis size = $basis_size")
-
-@time "Block diagonal part" begin
-    Hb_blocks = [kron_sum(get_H_matrix((k, kp) -> V_l(j1, k, kp), ks, ws, μ1), get_T_matrix(ks, μ2)) for (j1,_ ) in js]
-    Hb = blockdiag(sparse.(Hb_blocks)...)
-end
 
 E_max = 40
 μω_global = 0.5
-μ1ω1 = μω_global * 1/2
-μ2ω2 = μω_global * 2
 
-basis_ho = ho_basis_2B(E_max, Λ)
+H, _ = get_3b_H_matrix(jacobi, V_of_r, vertices, subdivisions, jmax, μω_global, E_max, Λ, m)
-
-@time "V2_HO" V2_HO =  get_jacobi_V2_matrix(V_of_r, basis_ho, μω_global; atol=atol, maxevals=maxevals)
-
-@time "W_right" W_right = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=true)
-@time "W_left" W_left = get_W_matrix(basis, basis_ho, μ1ω1, μ2ω2; weights=false)
-
-@time "V2" V2 = W_left * V2_HO * transpose(W_right)
-@time "H" H = Hb + V2
 
 @time "Eigenvalues" evals, _ = eigs(H, sigma=target, maxiter=5000, tol=1e-5, ritzvec=false, check=1)
 display(evals)