Parse n_electrons from QE xml

qiaojunfeng · Dec 5, 2023 · aa71c65 · aa71c65
1 parent 5249115
commit aa71c65
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Showing 2 changed files with 10 additions and 1 deletion.
diff --git a/src/qe/xml.jl b/src/qe/xml.jl
@@ -86,6 +86,7 @@ function read_qe_xml(filename::AbstractString)
     end
     kpoints = Vec3{Float64}[]
 
+    n_electrons = parse(Float64, findfirst("nelec", band_structure).content)
     fermi_energy = parse(Float64, findfirst("fermi_energy", band_structure).content)
     # Hartree to eV
     fermi_energy *= AUTOEV
@@ -120,7 +121,14 @@ function read_qe_xml(filename::AbstractString)
     recip_lattice = Mat3(recip_lattice)
 
     results = (;
-        lattice, atom_positions, atom_labels, recip_lattice, kpoints, fermi_energy, alat
+        lattice,
+        atom_positions,
+        atom_labels,
+        recip_lattice,
+        kpoints,
+        n_electrons,
+        fermi_energy,
+        alat,
     )
     if lsda && !spinorbit
         return (; results..., eigenvalues_up, eigenvalues_dn)

diff --git a/test/qe/xml.jl b/test/qe/xml.jl
@@ -63,6 +63,7 @@
     @test qe.eigenvalues[1] ≈ eigenvalues1
     @test qe.eigenvalues[end] ≈ eigenvalues511
 
+    @test qe.n_electrons ≈ 8.0
     @test qe.fermi_energy ≈ 6.528341904366175
     @test qe.alat ≈ 3.8399645884368714
 end