PerturbationTheoryCorrections

Represents a set of corrections from perturbation theory. Can be used to correct other operators in the basis of the original calculation.

Properties and Methods

__init__(self, states, coupled_states, total_basis, energy_corrs, wfn_corrections, all_energy_corrections=None, degenerate_states=None, degenerate_transformation=None, degenerate_energies=None, logger=None): 

• states: BasisStateSpace

  No description…

• coupled_states: BasisMultiStateSpace

  No description…

• total_basis: BasisMultiStateSpace

  No description…

• energy_corrs: np.ndarray

  No description…

• wfn_corrections: Iterable[SparseArray]

  No description…

• degenerate_states: None | np.ndarray

  No description…

• degenerate_transformation: None | np.ndarray

  No description…

• degenerate_energies: None | np.ndarray

  No description…

from_dicts(states, corrections, hamiltonians, **opts): 

• states: dict

  a dict with the states described by the corrections, the set of states coupled, and the size of the overall basis

• corrections: dict

  the corrections generated, including the corrections for the energies, wavefunctions, and a transformation from degenerate PT

@property
degenerate(self): 

@property
energies(self): 

@property
order(self): 

take_subspace(self, space): 

Takes only those elements that are in space

• space: Any

  No description…

• :returns: _

  No description…

operator_representation(self, operator_expansion, order=None, subspace=None, contract=True, logger_symbol='A', logger_conversion=None): 

Generates the representation of the operator in the basis of stored states

• operator_expansion: Iterable[float] | Iterable[np.ndarray]

  the expansion of the operator

• order: Iterable[float] | Iterable[np.ndarray]

  the order of correction to go up to

• subspace: None | BasisStateSpace

  the subspace of terms in which the operator expansion is defined

• :returns: Iterable[np.ndarray]

  the set of representation matrices for this operator

get_overlap_matrices(self): 

Returns the overlap matrices for the set of corrections at each order of correction

• :returns: _

  No description…

savez(self, file): 

loadz(file): 

to_state(self, serializer=None): 

from_state(data, serializer=None): 

Examples

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