seqm_nodes module

Full Documentation for hippynn.interfaces.pyseqm_interface.seqm_nodes module. Click here for a summary page.

Nodes for usage with hippynn node system.

class AtomMaskNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

class SEQM_AllNode(name, parents, seqm_parameters, decay_factor=0.01, module='auto', **kwargs)

Bases: SEQM_EnergyNode

class SEQM_EnergyNode(name, parents, seqm_parameters, decay_factor=0.01, module='auto', **kwargs)

Bases: ExpandParents, AutoKw, MultiNode

expand0(network, seqm_parameters, decay_factor=0.01, **kwargs)

Used for creation from parents with signature (Network)

class SEQM_MaskOnMolAtomNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

used for quantity like force with shape (molecules,atoms)

class SEQM_MaskOnMolNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

used for quantity like total energy, Heat of formation with shape (molecules,)

class SEQM_MaskOnMolOrbitalAtomNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

used for quantity like orbital charge densit with shape (molecules,orbitals, atoms)

class SEQM_MaskOnMolOrbitalNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

used for quantity like orbital energy with shape (molecules,orbitals)

class SEQM_MolMaskNode(name, parents, module='auto', **kwargs)

Bases: AutoKw, SingleNode

class SEQM_OrbitalMaskNode(name, parents, target_method, nOccVirt=None, module='auto', **kwargs)

Bases: AutoKw, SingleNode

class ScaleNode(name, parents, func=<built-in method sqrt of type object>, module='auto', **kwargs)

Bases: AutoKw, SingleNode