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

auto_module_class

alias of AtomMask

index_state: IdxType | None = 'Systems'

input_names = 'species'

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

Bases: SEQM_EnergyNode

auto_module_class

alias of SEQM_All

input_names = ('par_atom', 'Positions', 'Species')

main_output_name = 'mol_energy'

output_index_states = (<IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>)

output_names = ('mol_energy', 'Etot_m_Eiso', 'orbital_energies', 'single_particle_density_matrix', 'electric_energy', 'nuclear_energy', 'isolated_atom_energy', 'orbital_charges', 'notconverged', 'atomic_charge')

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

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

Bases: ExpandParents, AutoKw, MultiNode

auto_module_class

alias of SEQM_Energy

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

Used for creation from parents with signature (Network)

input_names = ('par_atom', 'Positions', 'Species')

main_output_name = 'mol_energy'

output_index_states = (<IdxType.Systems>, <IdxType.Systems>, <IdxType.Systems>)

output_names = ('mol_energy', 'Etot_m_Eiso', 'notconverged')

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

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

Bases: AutoKw, SingleNode

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

auto_module_class

alias of SEQM_MaskOnMolAtom

index_state: IdxType | None = 'Unlabeled'

input_names = ('var', 'mol_mask', 'atom_mask')

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

Bases: AutoKw, SingleNode

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

auto_module_class

alias of SEQM_MaskOnMol

index_state: IdxType | None = 'Unlabeled'

input_names = ('var', 'mol_mask')

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

Bases: AutoKw, SingleNode

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

auto_module_class

alias of SEQM_MaskOnMolOrbitalAtom

index_state: IdxType | None = 'Unlabeled'

input_names = ('var', 'mol_mask', 'orbital_mask', 'atom_mask')

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

Bases: AutoKw, SingleNode

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

auto_module_class

alias of SEQM_MaskOnMolOrbital

index_state: IdxType | None = 'Unlabeled'

input_names = ('var', 'mol_mask', 'orbital_mask')

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

Bases: AutoKw, SingleNode

auto_module_class

alias of SEQM_MolMask

index_state: IdxType | None = 'Systems'

input_names = 'notconverged'

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

Bases: AutoKw, SingleNode

auto_module_class

alias of SEQM_OrbitalMask

index_state: IdxType | None = 'Systems'

input_names = 'species'

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

Bases: AutoKw, SingleNode

auto_module_class

alias of Scale

index_state: IdxType | None = 'Scalar'

input_names = 'notconverged'