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@agoscinski agoscinski commented Feb 22, 2023

@DavideTisi debugging the logic for local stress computation
Here you can debug

local_neg_stress(i_der*3 + k_der) +=
r_ji(i_der) * pair_grad_atom_i_r_j[neigh](k_der);

Here you can test
def test_local_neg_stress(self):

Maybe useful resources
https://pure.mpg.de/rest/items/item_2228528/component/file_2228530/content (Chapter 5)
https://aip.scitation.org/doi/full/10.1063/1.2214719

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