seqm_one module

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

class DensityMatrixNode(name=None, db_name=None, index_state=None)

Bases: InputNode

index_state: IdxType | None = 'Systems'

input_type_str = 'single_particle_density_matrix'

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

Bases: Energy

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

Bases: Hamiltonian

forward(const, molsize, nHeavy, nHydro, nOccMO, Z, maskd, mask, atom_molid, pair_molid, idxi, idxj, ni, nj, xij, rij, parameters, P0)

class NotConvergedNode(name=None, db_name=None, index_state=None)

Bases: InputNode

index_state: IdxType | None = 'Systems'

input_type_str = 'notconverged'

class SEQM_One_All(seqm_parameters)

Bases: SEQM_All

forward(par_atom, coordinates, species, single_particle_density_matrix)

get the energy terms

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

Bases: SEQM_One_EnergyNode

auto_module_class

alias of SEQM_One_All

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

main_output_name = 'Etot_m_Eiso'

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

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

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

class SEQM_One_Energy(seqm_parameters)

Bases: SEQM_Energy

forward(par_atom, coordinates, species, single_particle_density_matrix)

get the energy terms

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

Bases: ExpandParents, AutoKw, MultiNode

auto_module_class

alias of SEQM_One_Energy

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

Used for creation from parents with signature (Network, DensityMatrixNode)

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

main_output_name = 'Etot_m_Eiso'

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

output_names = ('mol_energy', 'Etot_m_Eiso')

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