Let me ask a question about the differentiation of Non-Adiabatic Couplings (NACs), specifically the terms $D_{IJ}$ and $d_{ij}$.
According to the Pyxaid paper, the set of $D_{IJ}$ computed via Slater Determinant (SD) basis are equal to the set of $d_{ij}$ from a one-electron orbital basis; so $D_{IJ}$ is computed numerically by differentiating $d_{ij}$. According to Libra-X, however, $D_{IJ}$ is directly differentiated. $D_{IJ}$ in the latter case seems less precise than that in the former because $D_{IJ}$ = $d_{ij}$ * (non-unity couplings of one electron orbital basis).