derivatives

This is summary documentation for hippynn.graphs.nodes.physics.derivatives module. Click here for full documentation.

Links to Full Documentation:

Functions

setup_stressforce_nodes(energy_node[, ...])

_summary_

Classes

GradientNode(name, parents, sign, **kwargs)	Compute the gradient of a quantity.
HVPNode(name, parents[, module])
HVPVectorNode(name, parents[, module, ...])	Outputs a tensor with a determined number of random or one-hot vectors per molecule
HessianNode(name, parents[, module])	Node that computes the Hessian (second derivatives of energy) via gradients of force w.r.t.
MultiGradientNode(name, ...)	Compute the gradient of a quantity.
StrainInducer(name, parents[, module])
StressForceNode(name, parents[, module])
TrueHVPNode(name[, parents, module])	Computes true Hessian-vector product from database-stored Hessians and input vector