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):