charges module

Full Documentation for hippynn.graphs.nodes.physics.charges module. Click here for a summary page.

class ChargeMomentNode(name, parents, module='auto', **kwargs)[source]

Bases: ExpandParents, AutoNoKw, SingleNode

expansion0(charges, *, purpose, **kwargs)[source]

Used for creation from parents with signature (Node)

expansion1(charges, positions, *, purpose, **kwargs)[source]

Used for creation from parents with signature (Charges, PositionsNode)

expansion2(charges, positions, pdxer, **kwargs)[source]

Used for creation from parents with signature (Charges, PositionsNode, AtomIndexer)

input_names = ('charges', 'positions', 'system_index', 'n_systems')
parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>
class DipoleNode(name, parents, module='auto', **kwargs)[source]

Bases: ChargeMomentNode

Compute the dipole of point charges.

Note

This node has parent expansion, following these procedures.

  1. If matching (Node), then apply expansion0

  2. If matching (Charges, PositionsNode), then apply expansion1

  3. If matching (Charges, PositionsNode, AtomIndexer), then apply expansion2

  4. Asserts that the number of parents is 4

  5. Gets main_output of nodes: casts MultiNodes to their main output

  6. Transforms the parents to have index states (<IdxType.Atoms>, <IdxType.Atoms>, None, None)

auto_module_class

alias of Dipole

index_state = 'Systems'
parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>
class QuadrupoleNode(name, parents, module='auto', **kwargs)[source]

Bases: ChargeMomentNode

Compute the traceless quadrupole of point charges.

Note

This node has parent expansion, following these procedures.

  1. If matching (Node), then apply expansion0

  2. If matching (Charges, PositionsNode), then apply expansion1

  3. If matching (Charges, PositionsNode, AtomIndexer), then apply expansion2

  4. Asserts that the number of parents is 4

  5. Gets main_output of nodes: casts MultiNodes to their main output

  6. Transforms the parents to have index states (<IdxType.Atoms>, <IdxType.Atoms>, None, None)

auto_module_class

alias of Quadrupole

index_state = 'QuadMol'
parent_expander: ParentExpander = <hippynn.graphs.nodes.base.definition_helpers.ParentExpander object>