Autograd #153
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Autograd #153
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Added automatic differentiation for the contraction.
eval_nuc_derivthat has the same API as_eval_deriv_contractions.eval_nuc_derivsupports arbitrary order derivative with respect to R_x, R_y, R_z (coordinates of the nuclei)_eval_deriv_contractionsfunction.Note: It's vectorized over number of points at which derivative has to be calculated, but function is still looping over primitives and different angular momentum (not components) if more than one is provided.