From 1d54411c64f1e48d8372c1cdeb8810d9333e663f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Teemu=20J=C3=A4rvinen?= <teemu.j.jarvinen@gmail.com>
Date: Wed, 26 Jun 2024 16:55:44 -0700
Subject: [PATCH] fix virial calculation

---
 src/api.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/api.jl b/src/api.jl
index 9e43f34..450a9c0 100644
--- a/src/api.jl
+++ b/src/api.jl
@@ -189,7 +189,7 @@ function ace_virial(V, at;
     vir = Folds.sum( domain, executor ) do i
         j, R, Z = neigsz(nlist, at, i)
         _, tmp = ace_evaluate_d(V, R, Z, _atomic_number(at,i))
-        site_virial = -sum( zip(R, tmp.dV) ) do (Rⱼ, dVⱼ)
+        site_virial = -sum( zip(R, tmp.dV); init=SMatrix{3,3}(zeros(Float64, 3,3)) ) do (Rⱼ, dVⱼ)
             dVⱼ * Rⱼ'
         end
         site_virial