PerturbationTheoryEvaluator

 

__init__(self, solver: Psience.VPT2.Analytic.AnalyticPerturbationTheorySolver, expansion, freqs=None): 

 

modify_hamiltonian(self, hamiltonian_corrections): 

 

get_energy_corrections(self, states, order=None, expansions=None, freqs=None, zero_cutoff=None, degenerate_states=None, verbose=False, logger=None): 

 

@staticmethod
is_single_expansion(expansion, min_order=None): 

 

get_overlap_corrections(self, states, order=None, expansions=None, degenerate_states=None, freqs=None, zero_cutoff=None, verbose=False): 

 

get_diff_map(self, state_map): 

 

@staticmethod
get_finals(initial, change, perms): 

 

@classmethod
get_degenerate_changes(cls, degenerate_pairs): 

 

get_state_by_state_corrections(self, generator, states, order=None, terms=None, epaths=None, expansions=None, freqs=None, verbose=False, allowed_coefficients=None, disallowed_coefficients=None, degenerate_states=None, only_degenerate_terms=False, degenerate_correction_generator=None, include_degenerate_correction_terms=True, log_scaled=False, zero_cutoff=None, return_sorted=False, logger=None): 

 

get_matrix_corrections(self, states, order=None, expansions=None, freqs=None, zero_cutoff=None, verbose=False): 

 

get_full_wavefunction_corrections(self, states, order=None, expansions=None, freqs=None, zero_cutoff=None, degenerate_states=None, verbose=False): 

 

get_wavefunction_corrections(self, states, order=None, expansions=None, freqs=None, zero_cutoff=None, degenerate_states=None, verbose=False): 

 

get_reexpressed_hamiltonian(self, states, order=None, expansions=None, freqs=None, degenerate_states=None, only_degenerate_terms=False, verbose=False, include_diagonal=False, hamiltonian_corrections=None, **opts): 
  • states: Any
  • order: Any
  • expansions: Any
  • freqs: Any
  • degenerate_states: Any
  • only_degenerate_terms: Any
  • verbose: Any
  • include_diagonal: Any
  • hamiltonian_corrections: Any

    [[(order, terms), expansion], ...]

  • opts: Any
  • :returns: _

 

get_operator_corrections(self, operator_expansion, states, order=None, expansions=None, freqs=None, degenerate_states=None, operator_type=None, check_single=True, terms=None, min_order=1, verbose=False, **opts): 

 

evaluate_expressions(self, states, exprs, expansions=None, operator_expansions=None, degenerate_states=None, zero_cutoff=None, verbose=False): 

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