bugfixes to enable duals

src/auxiliary.jl

@@ -122,7 +122,10 @@ end
 function eval_and_grad!(∇φ_A, aadot::AADot, A)
    φ = aadot(A)
    ∇φ_A_1 = P4ML._pb_evaluate(aadot.aabasis, aadot.cc, A)
-   ∇φ_A .= unwrap(∇φ_A_1)
+   # ∇φ_A .= unwrap(∇φ_A_1)
+   for n = 1:length(A)
+      ∇φ_A[n] = ∇φ_A_1[n]
+   end
    release!(∇φ_A_1)
    return φ
 end

src/ncorr.jl

@@ -28,6 +28,11 @@ function generate_AA_dot(spec, c)
    return Polynomial(dynamic_poly)
 end
 
-function eval_and_grad!(∇_A, aadot, A)
-   return evaluate_and_gradient!(∇_A, aadot, A)
+function eval_and_grad!(∇φ_A, aadot, A)
+   # evaluate_and_gradient!(∇_A, aadot, A)
+   φ, ∇φ_A_1 = evaluate_and_gradient(aadot, A)
+   for n = 1:length(A)
+      ∇φ_A[n] = ∇φ_A_1[n]
+   end
+   return φ 
 end

src/splines.jl

@@ -86,9 +86,12 @@ function evaluate_ed!(Rn, dRn, basis::SplineRadialsZ, Rs, Zs)
       zj = Zs[ij]
       i_zj = _z2i(basis, zj)
       spl_ij = basis.spl[i_zj] 
-      Rn[ij, :] .= spl_ij(rij)
+      # Rn[ij, :] .= spl_ij(rij)
+      Rn_ij = spl_ij(rij)
       g = Interpolations.gradient1(spl_ij, rij)
-      for n = 1:length(g) 
+      @assert length(Rn_ij) == length(g)
+      for n = 1:length(Rn_ij) 
+         Rn[ij, n] = Rn_ij[n]
          dRn[ij, n] = g[n] * 𝐫̂ij
       end
    end