Include missing SCF metadata fields in forwarddiff_rules.jl (#1133)

* Include missing SCF metadata fields in forwarddiff_rules.jl

* Removed extra line

* Added test to verify that scfres dual has the same parameters as scfres primal

* Removed extra tag in test

* Simplify scfres dual params test

* Use ForwardDiff.Tag(:mytag, Float64) function (which will increment ForwardDiff's internal global Tag counter) instead of directly using ForwardDiff.Tag{...} type constructor

* Fix symmetries & symmetry-breaking with ForwardDiff (#1082)

---------

Co-authored-by: Bruno Ploumhans <[email protected]>

* Added test to verify that scfres dual has the same parameters as scfres primal

* Removed extra tag in test

* Remove duplicate tau

* Re-align named tuple fields

---------

Co-authored-by: Niklas Schmitz <[email protected]>
Co-authored-by: Michael F. Herbst <[email protected]>
Co-authored-by: Bruno Ploumhans <[email protected]>

Author: 4 people

src/workarounds/forwarddiff_rules.jl

@@ -269,10 +269,12 @@ function self_consistent_field(basis_dual::PlaneWaveBasis{T};
 
     # This has to be changed whenever the scfres structure changes
     (; ham, basis=basis_dual, energies, ρ, eigenvalues, occupation, εF, ψ,
+       scfres.τ, # TODO make τ also differentiable for meta-GGA DFPT 
        # non-differentiable metadata:
        response=getfield.(δresults, :info_gmres),
        scfres.converged, scfres.occupation_threshold, scfres.α, scfres.n_iter,
-       scfres.n_bands_converge, scfres.diagonalization, scfres.stage,
+       scfres.n_bands_converge, scfres.n_matvec, scfres.diagonalization, scfres.stage,
+       scfres.history_Δρ, scfres.history_Etot, scfres.timedout, scfres.mixing,
        scfres.algorithm, scfres.runtime_ns)
 end
 

test/forwarddiff.jl

@@ -373,4 +373,33 @@ end
         rtol = 1e-4
         @test norm(δρ - δρ_finitediff, 1) < rtol * norm(δρ, 1)
     end
+end
+
+@testitem "Test scfres dual has the same params as scfres primal" #=
+    =#    tags=[:dont_test_mpi] setup=[TestCases] begin
+    using DFTK
+    using ForwardDiff
+    using LinearAlgebra
+    using PseudoPotentialData
+    silicon = TestCases.silicon
+
+    # Make silicon primal model
+    model = model_DFT(silicon.lattice, silicon.atoms, silicon.positions;
+                      functionals=LDA(), temperature=1e-3, smearing=Smearing.Gaussian())
+    
+    # Make silicon dual model
+    T = typeof(ForwardDiff.Tag(:mytag, Float64))
+    x_dual = ForwardDiff.Dual{T}(1.0, 1.0)
+    model_dual = Model(model; lattice=x_dual * model.lattice)
+
+    # Construct the primal and dual basis
+    basis = PlaneWaveBasis(model; Ecut=5, kgrid=(1,1,1))
+    basis_dual = PlaneWaveBasis(model_dual; Ecut=5, kgrid=(1,1,1))
+
+    # Compute scfres with primal and dual basis
+    scfres = self_consistent_field(basis; tol=1e-5)
+    scfres_dual = self_consistent_field(basis_dual; tol=1e-5)
+    
+    # Check that scfres_dual has the same parameters as scfres
+    @test isempty(setdiff(keys(scfres), keys(scfres_dual)))
 end