transforms module

Full Documentation for hippynn.layers.physics.transforms module. Click here for a summary page.

class CombineEnergy

Bases: Module

Combines the energies (molecular and atom energies) from two different nodes, e.g. HEnergy, Coulomb, or ScreenedCoulomb Energy Nodes.

forward(atom_energy_1, atom_energy_2, system_index, n_systems)

Param:

atom_energy_1 per-atom energy from first node.

Param:

atom_energy_2 per atom energy from second node.

Param:

system_index the molecular index for atoms in the batch

Param:

total number of molecules in the batch

Returns:

Total Energy

class PerAtom(*args: Any, **kwargs: Any)

Bases: Module

forward(features, species)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class VecMag(*args: Any, **kwargs: Any)

Bases: Module

forward(vector_feature)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.