better handling of projections

src/input.jl

@@ -177,6 +177,10 @@ isdftucalc(input::DFInput)         = false
 ismagneticcalc(input::DFInput{QE}) = flag(input, :nspin) ∈ [2, 4] || (flag(input, :lda_plus_u) == true && flag(input, :noncolin) == true)
 ismagneticcalc(input::DFInput)     = false
 
+issoccalc(input::DFInput{QE}) = flag(input, :lspinorb) == true && flag(input, :noncolin) == true
+issoccalc(input::DFInput{Wannier90}) = flag(input, :spinors) == true
+issoccalc(input::DFInput) = false
+
 #TODO review this!
 outdata(input::DFInput) = input.outdata
 hasoutput(input::DFInput) = !isempty(outdata(input))

src/jobAPI.jl

@@ -365,7 +365,7 @@ function setwanenergies!(job::DFJob, nscf::DFInput{QE}, Emin::Real; Epad=5.0)
     bands = readbands(nscf)
     wancalcs = searchinputs(job, Wannier90)
     @assert length(wancalcs) != 0 "Job ($(job.name)) has no Wannier90 calculations, nothing to do."
-    nbnd = isnoncolincalc(nscf) ? 2 * nprojections(structure(job)) : nprojections(structure(job))
+    nbnd = nprojections(structure(job))
     @info "num_bands=$nbnd (inferred from provided projections)."
     winmin, frozmin, frozmax, winmax = wanenergyranges(Emin, nbnd, bands, Epad)
     map(x->setflags!(x, :dis_win_min => winmin, :dis_froz_min => frozmin, :dis_froz_max => frozmax, :dis_win_max => winmax, :num_wann => nbnd, :num_bands=>length(bands)), wancalcs)
@@ -445,8 +445,10 @@ projections(job::DFJob) = projections(structure(job))
 """
 sets the projections of the specified atoms inside the job structure.
 """
-setprojections!(job::DFJob, projections...) =
-    setprojections!(job.structure, projections...)
+function setprojections!(job::DFJob, projections...)
+    socid = findfirst(issoccalc, inputs(job))
+    setprojections!(job.structure, projections...; soc=socid !== nothing)
+end
 
 for hub_param in (:U, :J0, :α, :β)
 	f = Symbol("set_Hubbard_$(hub_param)!")

src/structure.jl

@@ -49,20 +49,20 @@ hasprojections_assert(str::AbstractStructure) =
 reciprocal(cell::AbstractMatrix) = inv(cell)
 
 """
-    setprojections!(str::Structure, projs::Pair...)
+    setprojections!(str::Structure, projs::Pair...; soc=false)
 
 Sets the projections of the specified atoms. `projs` has to be of form `:atsym => [:proj]`,
-where proj = :s, :p, :d, :f, etc.
+where proj = :s, :p, :d, :f, etc. If `soc` is set to `true` both up and down projections will be taken into account.
 """
-function setprojections!(str::Structure, projs::Pair...)
+function setprojections!(str::Structure, projs::Pair...; soc=false)
     projdict = Dict(projs)
     for at in unique(str.atoms)
         if !haskey(projdict, name(at))
             projdict[name(at)] = [proj.orb for proj in projections(at)]
         end
     end
     emptyprojections!(str)
-    addprojections!(atoms(str), projdict)
+    addprojections!(atoms(str), projdict, soc)
 end
 
 function emptyprojections!(str::Structure)

src/wannier90/projections.jl

@@ -32,7 +32,7 @@ orbsize(proj::Projection) = proj.last - proj.start + 1
 """
 Adds projections to atoms.
 """
-function addprojections!(atoms, projections_)
+function addprojections!(atoms, projections_, soc)
     t_start = 1
     for (proj_at, projs) in projections_
         for at in atoms
@@ -41,7 +41,7 @@ function addprojections!(atoms, projections_)
             end
             for proj in projs
                 if name(at) == proj_at
-                    size   = orbsize(proj)
+                    size   = soc ? 2*orbsize(proj) : orbsize(proj)
                     t_proj = Projection(orbital(proj), t_start, t_start + size - 1)
                     push!(projections(at), t_proj)
                     t_start += size