From 3cae2edb1ac06e097624658eb9e95bc98cce1387 Mon Sep 17 00:00:00 2001
From: m-julian <52214154+m-julian@users.noreply.github.com>
Date: Sat, 22 Jun 2024 12:33:15 +0100
Subject: [PATCH] add comments

---
 .../core/models/gaussian_energy_derivative_wrt_features.py | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/ichor_core/ichor/core/models/gaussian_energy_derivative_wrt_features.py b/ichor_core/ichor/core/models/gaussian_energy_derivative_wrt_features.py
index c7062db6..5d5604bb 100644
--- a/ichor_core/ichor/core/models/gaussian_energy_derivative_wrt_features.py
+++ b/ichor_core/ichor/core/models/gaussian_energy_derivative_wrt_features.py
@@ -238,9 +238,12 @@ def convert_to_feature_forces(
     # can use np.linalg.pinv here as well
     g_inv = form_g_inverse(g_matrix)
 
-    gradient_dE_df = g_inv @ b_matrix @ copied_forces_array
+    # note that if the forces are passed in, will get the
+    # feature forces, which are the -ve of the gradient
+    # the gradient is what is used for models
+    feature_forces = g_inv @ b_matrix @ copied_forces_array
 
-    return gradient_dE_df
+    return feature_forces
 
 
 def convert_to_cartesian_forces(