Store kgrid and kshift if available (#385)

JuliaMolSim · Nov 27, 2020 · 1f8ad3e · 1f8ad3e
1 parent 579d43f
commit 1f8ad3e
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Showing 3 changed files with 16 additions and 5 deletions.
diff --git a/src/PlaneWaveBasis.jl b/src/PlaneWaveBasis.jl
@@ -62,6 +62,9 @@ struct PlaneWaveBasis{T <: Real}
     # ksymops[ik] is a list of symmetry operations (S,τ)
     # mapping to points in the reducible BZ
     ksymops::Vector{Vector{SymOp}}
+    # Monkhorst-Pack grid used to generate the k-Points, or nothing for custom k-Points
+    kgrid::Union{Nothing,Vec3{Int}}
+    kshift::Union{Nothing,Vec3{T}}
 
     comm_kpts::MPI.Comm           # communicator for the kpoints distribution
     krange_thisproc::Vector{Int}  # indices of kpoints treated explicitly by this
@@ -138,7 +141,8 @@ build_kpoints(basis::PlaneWaveBasis, kcoords) =
 @timing function PlaneWaveBasis(model::Model{T}, Ecut::Number,
                                 kcoords::AbstractVector, ksymops, symmetries=nothing;
                                 fft_size=nothing, variational=true,
-                                optimize_fft_size=false, supersampling=2) where {T <: Real}
+                                optimize_fft_size=false, supersampling=2,
+                                kgrid=nothing, kshift=nothing) where {T <: Real}
     # TODO this constructor is too complicated, we should simplify it
     # if possible (esp. the variational part)
     mpi_ensure_initialized()
@@ -238,7 +242,7 @@ build_kpoints(basis::PlaneWaveBasis, kcoords) =
 
     basis = PlaneWaveBasis{T}(
         model, Ecut, kpoints,
-        kweights, ksymops, mpi_comm, krange_thisproc, fft_size,
+        kweights, ksymops, kgrid, kshift, mpi_comm, krange_thisproc, fft_size,
         opFFT, ipFFT, opIFFT, ipIFFT,
         opFFT_unnormalized, ipFFT_unnormalized, opBFFT_unnormalized, ipBFFT_unnormalized,
         terms, symmetries)
@@ -289,7 +293,8 @@ function PlaneWaveBasis(model::Model, Ecut::Number;
         # store in symmetries the set of kgrid-preserving symmetries
         symmetries = symmetries_preserving_kgrid(model.symmetries, kcoords)
     end
-    PlaneWaveBasis(model, Ecut, kcoords, ksymops, symmetries; kwargs...)
+    PlaneWaveBasis(model, Ecut, kcoords, ksymops, symmetries;
+                   kgrid=kgrid, kshift=kshift, kwargs...)
 end
 
 """

diff --git a/src/external/etsf_nanoquanta.jl b/src/external/etsf_nanoquanta.jl
@@ -145,7 +145,8 @@ function load_basis(T, folder::EtsfFolder; magnetic_moments=[])
     @assert kcoords_new ≈ normalize_kpoint_coordinate.(kcoords)
 
     fft_size = size(folder.den["density"])[2:4]
-    PlaneWaveBasis(model, Ecut, kcoords, ksymops, fft_size=fft_size)
+    PlaneWaveBasis(model, Ecut, kcoords, ksymops, fft_size=fft_size,
+                   kgrid=kgrid, kshift=kshift)
 end
 load_basis(folder; kwargs...) = load_basis(Float64, folder; kwargs...)
 

diff --git a/src/jld2io.jl b/src/jld2io.jl
@@ -84,6 +84,8 @@ struct PlaneWaveBasisSerialisation{T <: Real}
     kcoords::Vector{Vec3{T}}
     kweights::Vector{T}
     ksymops::Vector{Vector{SymOp}}
+    kgrid::Union{Nothing,Vec3{Int}}
+    kshift::Union{Nothing,Vec3{T}}
     fft_size::Tuple{Int, Int, Int}
     symmetries::Vector{SymOp}
 end
@@ -102,6 +104,8 @@ function Base.convert(::Type{PlaneWaveBasisSerialisation{T}},
         getproperty.(basis.kpoints[1:n_kcoords], :coordinate),
         basis.kweights[1:n_kcoords],
         basis.ksymops[1:n_kcoords],
+        basis.kgrid,
+        basis.kshift,
         basis.fft_size,
         basis.symmetries
     )
@@ -111,5 +115,6 @@ function Base.convert(::Type{PlaneWaveBasis{T}},
                       serial::PlaneWaveBasisSerialisation{T}) where {T}
     PlaneWaveBasis(serial.model, serial.Ecut, serial.kcoords,
                    serial.ksymops, serial.symmetries;
-                   fft_size=serial.fft_size)
+                   fft_size=serial.fft_size,
+                   kgrid=serial.kgrid, kshift=serial.kshift)
 end