Fix mpi test (#956)

* fix mpi

* some formatting

* unused variables

* fix(?) BLAS

* Update parallelization.md

Author: epolack

docs/src/tricks/parallelization.md

@@ -188,11 +188,7 @@ using LinearAlgebra
 BLAS.set_num_threads(N)
 ```
 where `N` is the number of threads you desire.
-To **check the number of BLAS threads** currently used, you can use
-```julia
-Int(ccall((BLAS.@blasfunc(openblas_get_num_threads), BLAS.libblas), Cint, ()))
-```
-or (from Julia 1.6) simply `BLAS.get_num_threads()`.
+To **check the number of BLAS threads** currently used, you can use `BLAS.get_num_threads()`.
 
 ### Julia threads
 On top of BLAS threading DFTK uses Julia threads (`Thread.@threads`)

src/terms/local.jl

@@ -127,7 +127,7 @@ end
 (::AtomicLocal)(basis::PlaneWaveBasis{T}) where {T} =
     TermAtomicLocal(compute_local_potential(basis))
 
-function compute_forces(term::TermAtomicLocal, basis::PlaneWaveBasis{T}, ψ, occupation;
+function compute_forces(::TermAtomicLocal, basis::PlaneWaveBasis{T}, ψ, occupation;
                         ρ, kwargs...) where {T}
     S = promote_type(T, real(eltype(ψ[1])))
     forces_local(S, basis, ρ, zero(Vec3{T}))
@@ -158,7 +158,7 @@ end
     forces
 end
 
-@views function compute_dynmat(term::TermAtomicLocal, basis::PlaneWaveBasis{T}, ψ, occupation;
+@views function compute_dynmat(::TermAtomicLocal, basis::PlaneWaveBasis{T}, ψ, occupation;
                                ρ, δρs, q=zero(Vec3{T}), kwargs...) where {T}
     S = complex(T)
     model = basis.model
@@ -192,7 +192,7 @@ end
 
 # δH is the perturbation of the local potential due to a position displacement e^{iq·r} of
 # the α coordinate of atom s.
-function compute_δHψ_αs(term::TermAtomicLocal, basis::PlaneWaveBasis, ψ, α, s, q)
+function compute_δHψ_αs(::TermAtomicLocal, basis::PlaneWaveBasis, ψ, α, s, q)
     δV_αs = similar(ψ[1], basis.fft_size..., basis.model.n_spin_components)
     # Perturbation of the local potential with respect to a displacement on the direction α
     # of the atom s. All spin components get the same.

src/transfer.jl

@@ -37,9 +37,10 @@ the transfer from `ψk_in` (defined on `basis_in` and `kpt_in`) to `ψk_out`
 (defined on `basis_out` and `kpt_out`).
 
 Note that `kpt_out` does not have to belong to `basis_out` as long as it is equivalent to
-some other point in it (kpt_out = kpt_in + ΔG).
-In that case, the transfer does not change the Bloch wave ψ.
-It does change the periodic part u: e^ikx uk(x) = e^i(k+ΔG)x (e^-iΔGx uk(x)).
+some other point in it (`kpt_out = kpt_in + ΔG`).
+In that case, the transfer does not change the Bloch wave ``ψ``.
+It does change the periodic part ``u``:
+``e^{i k·x} u_k(x) = e^{i (k+ΔG)·x} (e^{-i ΔG·x} u_k(x))``.
 Beware: this is a lossy conversion in general.
 """
 function transfer_mapping(basis_in::PlaneWaveBasis,  kpt_in::Kpoint,

test/transfer.jl

@@ -92,7 +92,8 @@ end
     end
 end
 
-@testitem "Construct k-point from equivalent" begin
+# Don't test MPI for now, as the processor that has k-point k may not have k+p.
+@testitem "Construct k-point from equivalent" tags=[:dont_test_mpi] begin
     using DFTK
     using DFTK: get_kpoint
     using LinearAlgebra