From da1c9b9de01bf5daf3f55b5760ce14f6c4d9fe54 Mon Sep 17 00:00:00 2001 From: Antoine Levitt Date: Thu, 9 Oct 2025 09:08:21 +0200 Subject: [PATCH] Change diff wrt temperature test BTW, naming the term Entropy is confusing, because what's computed is -TS, not S. Should we rename it to Entropic? --- test/forwarddiff.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/forwarddiff.jl b/test/forwarddiff.jl index 0e578e5562..35dc5f989f 100644 --- a/test/forwarddiff.jl +++ b/test/forwarddiff.jl @@ -423,7 +423,7 @@ end model = model_DFT(lattice, atoms, positions; functionals=LDA(), temperature=T) basis = PlaneWaveBasis(model; Ecut=10, kgrid=[1, 1, 1]) scfres = self_consistent_field(basis, tol=1e-12) - scfres.energies.total + scfres.energies.Entropy end T0 = .01 derivative_ε = let ε = 1e-5