XC fixes

JuliaMolSim · May 17, 2023 · 1269840 · 1269840
1 parent 8a39dcb
commit 1269840
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/src/terms/xc.jl b/src/terms/xc.jl
@@ -382,7 +382,7 @@ function apply_kernel(term::TermXc, basis::PlaneWaveBasis{T}, δρ; ρ, kwargs..
     terms = kernel_terms(term.functionals, density)
     δV = zero(ρ)  # [ix, iy, iz, iσ]
 
-    Vρρ = to_device.(basis.architecture, reshape(terms.Vρρ, n_spin, n_spin, basis.fft_size...))
+    Vρρ = to_device(basis.architecture, reshape(terms.Vρρ, n_spin, n_spin, basis.fft_size...))
     @views for s in 1:n_spin, t in 1:n_spin  # LDA term
         δV[:, :, :, s] .+= Vρρ[s, t, :, :, :] .* δρ[t, :, :, :]
     end
@@ -422,9 +422,9 @@ function add_kernel_gradient_correction!(δV, terms, density, perturbation, cros
     δρ  = perturbation.ρ_real
     ∇δρ = perturbation.∇ρ_real
     δσ  = cross_derivatives[:δσ]
-    Vρσ = to_device.(basis.architecture, reshape(terms.Vρσ, n_spin, spin_σ, basis.fft_size...))
-    Vσσ = to_device.(basis.architecture, reshape(terms.Vσσ, spin_σ, spin_σ, basis.fft_size...))
-    Vσ  = to_device.(basis.architecture, reshape(terms.Vσ,  spin_σ,         basis.fft_size...))
+    Vρσ = to_device(basis.architecture, reshape(terms.Vρσ, n_spin, spin_σ, basis.fft_size...))
+    Vσσ = to_device(basis.architecture, reshape(terms.Vσσ, spin_σ, spin_σ, basis.fft_size...))
+    Vσ  = to_device(basis.architecture, reshape(terms.Vσ,  spin_σ,         basis.fft_size...))
 
     T   = eltype(ρ)
     tσ  = DftFunctionals.spinindex_σ