PerturbationTheoryHamiltonian

Represents the main Ha,o; used in the perturbation theory calculation

• molecule: Molecule

  The molecule we’re doing the perturbation theory on _quanta: int | np.ndarray | Iterable[int] The numbers of quanta of excitation to use for every mode asis: RepresentationBasis | None The basis used for representing, e.g., pQp and QQQ

Properties and Methods

from_fchk: method

__init__(self, molecule=None, n_quanta=3, basis=None): 

@property
H0(self): 

@property
H1(self): 

@property
H2(self): 

get_state_indices(self, states): 

get_state_quantum_numbers(self, states): 

get_corrections(self, states=15, coupled_states=None, coeff_threshold=None, energy_threshold=None): 

• states: Any

  No description…

• coeff_threshold: float | Iterable[float]

  a hack for ditching near degeneracies

• :returns: _

  No description…

get_wavefunctions(self, states=15, coupled_states=None, coeff_threshold=None, energy_threshold=None): 

Computes perturbation expansion of the wavefunctions and energies. We’re pushing all higher-level stuff into the wavefunctions, so this is usually the function we want

• states: int | iterable[int] | None

  the states to target

• :returns: np.ndarray

  coeffs

martin_test(self, states=15, coupled_states=None): 

Applies the Martin Test to all of the specified states and returns the resulting correlation matrix

• states: Any

  No description…

• :returns: _

  No description…

Examples

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