From d1849f01b342576e61c765244e07279f53733231 Mon Sep 17 00:00:00 2001 From: Louis Ponet Date: Tue, 6 Jul 2021 11:36:21 +0200 Subject: [PATCH] added write_spn --- src/qe/constants.jl | 2 ++ src/qe/fileio.jl | 1 + 2 files changed, 3 insertions(+) diff --git a/src/qe/constants.jl b/src/qe/constants.jl index 4ce5a55b..e7aa819f 100644 --- 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 index d75dde15..89123040 100644 --- 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)