[WIP] Hybrid functionals

src/external/atomsbase.jl

@@ -60,31 +60,6 @@ function parse_system(system::AbstractSystem{D}) where {D}
 end
 
 
-function _call_with_system(f, system::AbstractSystem, args...; kwargs...)
-    @assert !(:magnetic_moments in keys(kwargs))
-    parsed = parse_system(system)
-    f(parsed.lattice, parsed.atoms, parsed.positions, args...;
-      parsed.magnetic_moments, kwargs...)
-end
-
-
-"""
-    Model(system::AbstractSystem; kwargs...)
-
-AtomsBase-compatible Model constructor. Sets structural information (`atoms`, `positions`,
-`lattice`, `n_electrons` etc.) from the passed `system`.
-"""
-Model(system::AbstractSystem; kwargs...) = _call_with_system(Model, system; kwargs...)
-
-
-# Generate equivalent functions for AtomsBase
-for fun in (:model_atomic, :model_DFT, :model_LDA, :model_PBE, :model_SCAN, :model_PBE0)
-    @eval function $fun(system::AbstractSystem, args...; kwargs...)
-        _call_with_system($fun, system, args...; kwargs...)
-    end
-end
-
-
 # Extra methods to AtomsBase functions for DFTK data structures
 """
     atomic_system(model::DFTK.Model, magnetic_moments=[])

src/standard_models.jl

@@ -74,6 +74,7 @@ function model_SCAN(lattice::AbstractMatrix, atoms::Vector{<:Element},
     model_DFT(lattice, atoms, positions, [:mgga_x_scan, :mgga_c_scan]; kwargs...)
 end
 
+
 """
 Build an PBE0 model from the specified atoms.
 DOI:10.1103/PhysRevLett.77.3865
@@ -84,3 +85,14 @@ function model_PBE0(lattice::AbstractMatrix, atoms::Vector{<:Element},
     model_DFT(lattice, atoms, positions, Xc([functional]), 
     extra_terms = [ExactExchange(; scaling_factor=0.25)]; kwargs...)
 end
+
+
+# Generate equivalent functions for AtomsBase
+for fun in (:model_atomic, :model_DFT, :model_LDA, :model_PBE, :model_SCAN, :model_PBE0)
+    @eval function $fun(system::AbstractSystem, args...; kwargs...)
+        @assert !(:magnetic_moments in keys(kwargs))
+        parsed = parse_system(system)
+        $fun(parsed.lattice, parsed.atoms, parsed.positions, args...;
+             parsed.magnetic_moments, kwargs...)
+    end
+end

src/terms/kinetic.jl

@@ -8,8 +8,9 @@ end
 
 (kin::Kinetic)(basis) = TermKinetic(basis, kin.scaling_factor, kin.blowup)
 function Base.show(io::IO, kin::Kinetic)
-    fac = isone(kin.scaling_factor) ? "" : "scaling_factor=$(kin.scaling_factor)"
-    print(io, "Kinetic($fac)")
+    bup = kin.blowup isa BlowupIdentity ? "" : ", blowup=$(kin.blowup)"
+    fac = isone(kin.scaling_factor) ? "" : ", scaling_factor=$(kin.scaling_factor)"
+    print(io, "Kinetic($bup$fac)")
 end
 
 struct TermKinetic <: Term