rm norm squared for dot product in lmp

mir-group · May 16, 2023 · 7c347d9 · 7c347d9
1 parent 66b4214
commit 7c347d9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/lammps_plugins/compute_flare_std_atom.cpp b/lammps_plugins/compute_flare_std_atom.cpp
@@ -187,7 +187,7 @@ void ComputeFlareStdAtom::compute_peratom() {
         double B2_norm = pow(B2_norm_squared, 0.5);
         Q_desc = beta_matrices[itype - 1].transpose() * B2_vals / B2_norm;
       } else {
-        K_self = B2_norm_squared / size_norm; // only power 1 is supported
+        K_self = B2_norm_squared; // only power 1 is supported
         Q_desc = beta_matrices[itype - 1].transpose() * B2_vals;
       }
       variance = K_self - Q_desc.dot(Q_desc);