Fix normalization of wavefunctions (JuliaMolSim#960)

gkemlin · Mar 19, 2024 · a99ef64 · a99ef64
1 parent d608e45
commit a99ef64
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/pseudo/PspUpf.jl b/src/pseudo/PspUpf.jl
@@ -126,8 +126,8 @@ function PspUpf(path; identifier=path, rcut=nothing)
     for l = 0:lmax-1
         pswfcs_l = filter(χ -> χ["angular_momentum"] == l, pseudo["atomic_wave_functions"])
         for pswfc_li in pswfcs_l
-            # Ry -> Ha, rχ -> r²χ
-            push!(r2_pswfcs[l+1], rgrid .* pswfc_li["radial_function"] ./ 2)
+            # rχ -> r²χ
+            push!(r2_pswfcs[l+1], rgrid .* pswfc_li["radial_function"])
             push!(pswfc_occs[l+1], pswfc_li["occupation"])
             push!(pswfc_energies[l+1], pswfc_li["pseudo_energy"])
             push!(pswfc_labels[l+1], pswfc_li["label"])