Typo

thazhemadam · Sep 21, 2020 · fedfbda · fedfbda
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Showing 4 changed files with 5 additions and 4 deletions.
diff --git a/docs/src/index.md b/docs/src/index.md
@@ -30,7 +30,7 @@ codes such as [Abinit](https://www.abinit.org/),
     - Multi-level threading (kpoints, eigenvectors, FFTs, linear algebra)
     - 1D / 2D / 3D systems
     - Magnetic fields
-    - Treat systems beyond 500 electrons 400 bands
+    - Treat systems beyond 500 electrons
 * Ground-state properties and post-processing:
     - Total energy
     - Forces

diff --git a/examples/dielectric.jl b/examples/dielectric.jl
@@ -20,7 +20,7 @@ model = model_LDA(lattice, atoms, symmetry=:off)
 basis = PlaneWaveBasis(model, Ecut; kgrid=kgrid)
 scfres = self_consistent_field(basis, tol=1e-14)
 
-# Apply ε = 1 - χ0 (vc + fxc)
+# Apply ε† = 1 - χ0 (vc + fxc)
 function eps_fun(dρ)
     dρ = reshape(dρ, size(scfres.ρ.real))
     dρ = from_real(basis, dρ)

diff --git a/src/PlaneWaveBasis.jl b/src/PlaneWaveBasis.jl
@@ -135,7 +135,7 @@ build_kpoints(basis::PlaneWaveBasis, kcoords) =
     # operations are inverse to each other). The convention we want is
     # ψ(r) = sum_G c_G e^iGr / sqrt(Ω)
     # so that the ifft is normalized by 1/sqrt(Ω). It follows that the
-    # fft must be normalized by sqrt(Ω)/length
+    # fft must be normalized by sqrt(Ω) / length
     ipFFT *= sqrt(model.unit_cell_volume) / length(ipFFT)
     opFFT *= sqrt(model.unit_cell_volume) / length(opFFT)
     ipIFFT = inv(ipFFT)

diff --git a/src/postprocess/chi0.jl b/src/postprocess/chi0.jl
@@ -175,7 +175,8 @@ returns `3` extra bands, which are not converged by the eigensolver
             # (H-εn) Q δψn = -Q δV ψn
             # where Q = sum_n |ψn><ψn|
 
-            # explicit contributions
+            # explicit contributions, we use symmetry in the index permutation m <-> n
+            # and therefore the loop starts at n
             for m = n:nbands
                 εmk = eigenvalues[ik][m]
                 ddiff = Smearing.occupation_divided_difference