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

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

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

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

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

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