From 56b5de63c50f0e9f478e2b47e46cc05250667baf Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 25 Nov 2025 13:21:19 +0000 Subject: [PATCH] Fix delta in soft-core Coulomb expression. [closes #3] --- src/loch/_kernels.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/loch/_kernels.py b/src/loch/_kernels.py index efc2752..b45a456 100644 --- a/src/loch/_kernels.py +++ b/src/loch/_kernels.py @@ -757,9 +757,8 @@ } // Compute the Coulomb interaction. - auto delta_coulomb = shift_coulomb * a; energy_coul[idx] += (q0 * q1) * - ((cpe / sqrtf((delta_coulomb * delta_coulomb) + ((cpe / sqrtf((shift_coulomb * shift_coulomb * a) + (r * r))) + (rf_kappa * r2) - rf_correction); }