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NeighborListPotentialBuild.getGradient()

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

pele.utils.neighbor_list.NeighborListPotentialBuild.getGradient#

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

pele.utils.neighbor_list.NeighborListPotentialBuild.getEnergyGradientNumerical

pele.utils.neighbor_list.NeighborListPotentialBuild.getHessian

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