use new constructors

JuliaMolSim · Jul 16, 2021 · c23b200 · c23b200
1 parent 66fdd7b
commit c23b200
Showing 1 changed file with 7 additions and 13 deletions.
diff --git a/src/postprocess/stresses.jl b/src/postprocess/stresses.jl
@@ -21,22 +21,16 @@ Compute the stresses (= 1/Vol dE/d(M*lattice), taken at M=I) of an obtained SCF
                           model.smearing,
                           model.spin_polarization,
                           model.symmetries)
-        # XXX find a way to make this work
-        new_basis = PlaneWaveBasis(new_model,
-                                   0, # Ecut
-                                   basis.kcoords,
-                                   basis.ksymops,
-                                   basis.symmetries;
-                                   basis.fft_size,
-                                   basis.kgrid,
-                                   basis.kshift,
-                                   basis.comm_kpts)
+        new_basis = PlaneWaveBasis(new_model, basis.Ecut,
+                                   basis.kcoords_global, basis.ksymops_global,
+                                   basis.fft_size, basis.variational, basis.symmetries,
+                                   basis.kgrid, basis.kshift, basis.comm_kpts)
         ρ = DFTK.compute_density(new_basis, ψ, occ)
-        energies, _ = energy_hamiltonian(new_basis, ψ, occupation; ρ=ρ)
+        energies, _ = energy_hamiltonian(new_basis, ψ, occ; ρ=ρ)
         energies.total
     end
-    ForwardDiff.gradient(M -> HF_energy((I+M) * basis.lattice),
-                         zeros(eltype(basis), 3, 3)) / det(basis.lattice)
+    ForwardDiff.gradient(M -> HF_energy((I+M) * basis.model.lattice),
+                         zeros(eltype(basis), 3, 3)) / det(basis.model.lattice)
 end
 function compute_stresses(scfres)
     compute_stresses(scfres.basis, scfres.ψ, scfres.occupation)