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NeighborListSubsetBuild.getGradient()

pele /
Utilities (pele.utils) /
pele.utils.neighbor_list.NeighborListSubsetBuild /
pele.utils.neighbor_list.NeighborListSubsetBuild.getGradient

pele.utils.neighbor_list.NeighborListSubsetBuild.getGradient#

NeighborListSubsetBuild.getGradient(coords)[source]#: return the gradient at the given coordinates

pele.utils.neighbor_list.NeighborListSubsetBuild.getEnergyGradientNumerical

pele.utils.neighbor_list.NeighborListSubsetBuild.getHessian

2012–2026, the pele developers

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