Change printing (#606)

Co-authored-by: Michael F. Herbst <[email protected]>

src/scf/potential_mixing.jl

@@ -274,7 +274,7 @@ trial_damping(damping::FixedDamping, args...) = damping.α
     α_trial   = trial_damping(damping)
     diagtol   = determine_diagtol((ρin=ρ, Vin=V, n_iter=n_iter))
     info      = EVρ(V; diagtol=diagtol, ψ=ψ)
-    Pinv_δV   = mix_potential(mixing, basis, info.Vout - info.Vin; info...)
+    Pinv_δV   = mix_potential(mixing, basis, info.Vout - info.Vin; n_iter, info...)
     info      = merge(info, (α=NaN, diagonalization=[info.diagonalization], ρin=ρ,
                              n_iter=n_iter, Pinv_δV=Pinv_δV))
     ΔEdown    = 0.0
@@ -307,7 +307,8 @@ trial_damping(damping::FixedDamping, args...) = damping.α
             Vnext = info.Vin .+ α .* δV
 
             info_next    = EVρ(Vnext; ψ=guess, diagtol=diagtol)
-            Pinv_δV_next = mix_potential(mixing, basis, info_next.Vout - info_next.Vin; info_next...)
+            Pinv_δV_next = mix_potential(mixing, basis, info_next.Vout - info_next.Vin;
+                                         n_iter, info_next...)
             push!(diagonalization, info_next.diagonalization)
             info_next = merge(info_next, (α=α, diagonalization=diagonalization,
                                           ρin=info.ρout, n_iter=n_iter,

src/scf/scf_callbacks.jl

@@ -16,12 +16,12 @@ function ScfPlotTrace end  # implementation in src/plotting.jl
 """
 Default callback function for `self_consistent_field` and `newton`, which prints a convergence table.
 """
-function ScfDefaultCallback()
+function ScfDefaultCallback(; show_damping=true)
     prev_energy = NaN
     function callback(info)
         show_magn = info.basis.model.spin_polarization == :collinear
         show_diag = hasproperty(info, :diagonalization)
-        show_damp = hasproperty(info, :α)
+        show_damp = hasproperty(info, :α) && show_damping
 
         if show_diag
             # Gather MPI-distributed information
@@ -40,28 +40,35 @@ function ScfDefaultCallback()
 
         # TODO We should really do this properly ... this is really messy
         if info.n_iter == 1
-            E_label = haskey(info.energies, "Entropy") ? "Free energy" : "Energy"
             label_magn = show_magn ? ("   Magnet", "   ------") : ("", "")
             label_damp = show_damp ? ("   α   ", "   ----") : ("", "")
             label_diag = show_diag ? ("   Diag", "   ----") : ("", "")
-            @printf "n     %-12s      Eₙ-Eₙ₋₁     ρout-ρin" E_label
+            @printf "n     Energy            log10(ΔE)   log10(Δρ)"
             println(label_magn[1], label_damp[1], label_diag[1])
-            @printf "---   ---------------   ---------   --------"
+            @printf "---   ---------------   ---------   ---------"
             println(label_magn[2], label_damp[2], label_diag[2])
         end
         E    = isnothing(info.energies) ? Inf : info.energies.total
         Δρ   = norm(info.ρout - info.ρin) * sqrt(info.basis.dvol)
         magn = sum(spin_density(info.ρout)) * info.basis.dvol
 
+        format_log8(e) = @sprintf "%8.2f" log10(abs(e))
+
         Estr    = (@sprintf "%+15.12f" round(E, sigdigits=13))[1:15]
-        ΔE      = isnan(prev_energy) ? "      NaN" : @sprintf "% 3.2e" E - prev_energy
+        if isnan(prev_energy)
+            ΔE = " "^9
+        else
+            sign = E < prev_energy ? " " : "+"
+            ΔE = sign * format_log8(E - prev_energy)
+        end
+        Δρstr   = " " * format_log8(Δρ)
         Mstr    = show_magn ? "   $((@sprintf "%6.3f" round(magn, sigdigits=4))[1:6])" : ""
         diagstr = show_diag ? "  $(@sprintf "% 5.1f" diagiter)" : ""
 
         αstr = ""
-        show_damp && (αstr = isnan(info.α) ? "    NaN" : @sprintf "  % 4.2f" info.α)
+        show_damp && (αstr = isnan(info.α) ? "       " : @sprintf "  % 4.2f" info.α)
 
-        @printf "% 3d   %s   %s   %2.2e" info.n_iter Estr ΔE Δρ
+        @printf "% 3d   %s   %s   %s" info.n_iter Estr ΔE Δρstr
         println(Mstr, αstr, diagstr)
         prev_energy = info.energies.total
 

src/scf/self_consistent_field.jl

@@ -50,7 +50,7 @@ Solve the Kohn-Sham equations with a SCF algorithm, starting at ρ.
                                        damping=0.8,  # Damping parameter
                                        mixing=LdosMixing(),
                                        is_converged=ScfConvergenceEnergy(tol),
-                                       callback=ScfDefaultCallback(),
+                                       callback=ScfDefaultCallback(; show_damping=false),
                                        compute_consistent_energies=true,
                                        response=(; )  # Dummy here, only needed
                                                       # for forward-diff.
@@ -90,18 +90,18 @@ Solve the Kohn-Sham equations with a SCF algorithm, starting at ρ.
             # Note that ρin is not the density of ψ, and the eigenvalues
             # are not the self-consistent ones, which makes this energy non-variational
             energies, ham = energy_hamiltonian(basis, ψ, occupation;
-                                               ρ=ρin, eigenvalues=eigenvalues, εF=εF)
+                                               ρ=ρin, eigenvalues, εF)
         end
 
         # Diagonalize `ham` to get the new state
-        nextstate = next_density(ham; n_bands=n_bands, ψ=ψ, eigensolver=eigensolver,
+        nextstate = next_density(ham; n_bands, ψ, eigensolver,
                                  miniter=1, tol=determine_diagtol(info),
-                                 n_ep_extra=n_ep_extra)
+                                 n_ep_extra)
         ψ, eigenvalues, occupation, εF, ρout = nextstate
 
         # Update info with results gathered so far
-        info = (ham=ham, basis=basis, converged=converged, stage=:iterate, algorithm="SCF",
-                ρin=ρin, ρout=ρout, α=damping, n_iter=n_iter, n_ep_extra=n_ep_extra,
+        info = (; ham, basis, converged, stage=:iterate, algorithm="SCF",
+                ρin, ρout, α=damping, n_iter, n_ep_extra,
                 nextstate..., diagonalization=[nextstate.diagonalization])
 
         # Compute the energy of the new state
@@ -138,9 +138,9 @@ Solve the Kohn-Sham equations with a SCF algorithm, starting at ρ.
     norm_Δρ = norm(info.ρout - info.ρin) * sqrt(basis.dvol)
 
     # Callback is run one last time with final state to allow callback to clean up
-    info = (ham=ham, basis=basis, energies=energies, converged=converged,
-            ρ=ρout, eigenvalues=eigenvalues, occupation=occupation, εF=εF,
-            n_iter=n_iter, n_ep_extra=n_ep_extra, ψ=ψ, diagonalization=info.diagonalization,
+    info = (; ham, basis, energies, converged,
+            ρ=ρout, α=damping, eigenvalues, occupation, εF,
+            n_iter, n_ep_extra, ψ, info.diagonalization,
             stage=:finalize, algorithm="SCF", norm_Δρ)
     callback(info)
     info