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m-julian committed Jun 22, 2024
1 parent 08a728b commit 3cae2ed
Showing 1 changed file with 5 additions and 2 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -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(
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