added write_spn

louisponet · Jul 6, 2021 · d1849f0 · d1849f0
1 parent a732518
commit d1849f0
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diff --git a/src/qe/constants.jl b/src/qe/constants.jl
@@ -64,6 +64,8 @@ push!(QECalculationInfos,
                                                                 "'standalone' or 'library'"),
                                              QEFlagInfo{String}(:spin_component,
                                                                 "'none', 'up' or 'down'"),
+                                             QEFlagInfo{Bool}(:write_spn,
+                                                                "Write .spn matrix elements."),
                                              QEFlagInfo{Bool}(:write_mmn,
                                                               "compute M_mn matrix"),
                                              QEFlagInfo{Bool}(:write_amn,

diff --git a/src/qe/fileio.jl b/src/qe/fileio.jl
@@ -1182,6 +1182,7 @@ function qe_generate_pw2wancalculation(calculation::DFCalculation{Wannier90},
     flags[:write_amn] = true
     if flag(calculation, :spin) !== nothing
         flags[:spin_component] = flag(calculation, :spin)
+        flags[:write_spn] = true
     end
     if flag(calculation, :wannier_plot) !== nothing
         flags[:write_unk] = flag(calculation, :wannier_plot)