From f4ca97be04f46a7f322b895a13254bc63588e56b Mon Sep 17 00:00:00 2001 From: Jack Baker Date: Wed, 8 Nov 2023 17:51:59 -0500 Subject: [PATCH] Another bug fixed --- grad_dft/train.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/grad_dft/train.py b/grad_dft/train.py index 5aa0d8e..15763fe 100644 --- a/grad_dft/train.py +++ b/grad_dft/train.py @@ -694,7 +694,7 @@ def mse_energy_and_density_loss( diff_energy = diff_energy / num_elec sum_rho += diff_rho sum_energy += diff_energy**2 - energy_contrib = energy_factor * sum_energy / len(atoms) + energy_contrib = energy_factor * sum_energy / len(atoms_list) rho_contrib = rho_factor * sum_rho / len(atoms_list) return energy_contrib + rho_contrib