AnalyticVPTRunner
hamiltonian_correction_modification_type: str
__init__(self, expansions, order=None, expansion_order=None, freqs=None, internals=True, logger=None, hamiltonian=None, checkpoint=None, dipole_expansion=None, allowed_terms=None, allowed_coefficients=None, disallowed_coefficients=None, allowed_energy_changes=None, intermediate_normalization=None, local_mode_couplings=None, local_mode_coupling_order=None, parallelizer=None):
@classmethod
from_hamiltonian(cls, ham, order, expansion_order=None, logger=None, checkpoint=None, parallelizer=None, allowed_terms=None, allowed_coefficients=None, disallowed_coefficients=None, allowed_energy_changes=None, take_diagonal_v4_terms=True, intermediate_normalization=None, corrected_fundamental_frequencies=None, **opts):
A driver powered by a classic PerturbationTheoryHamiltonian object
ham:Any:returns:_
@classmethod
construct(cls, system, states=None, *, order=2, expressions_file=None, allowed_terms=None, allowed_coefficients=None, disallowed_coefficients=None, allowed_energy_changes=None, mixed_derivative_handling_mode='analytical', degeneracy_specs=None, corrected_fundamental_frequencies=None, parallelizer=None, **settings) -> '(AnalyticVPTRunner, VPTMultiStateSpace)':
@classmethod
from_file(cls, file_name, order=2, allowed_terms=None, allowed_coefficients=None, disallowed_coefficients=None, allowed_energy_changes=None, expressions_file=None, **settings):
construct_classic_runner(self, states, system=None, logger=None, corrected_fundamental_frequencies=None, potential_terms=None, kinetic_terms=None, coriolis_terms=None, pseudopotential_terms=None, dipole_terms=None, initial_states=None, **opts):
@classmethod
clear_caches(cls):
@classmethod
prep_multispace(self, states, freqs, system=None, degeneracy_specs=None):
prep_states(self, states, degeneracy_specs=None):
evaluate_expressions(self, states, exprs, zero_cutoff=None, operator_expansions=None, degeneracy_specs=None, verbose=False):
get_matrix_corrections(self, states, order=None, degeneracy_specs=None, zero_cutoff=None, verbose=False):
get_energy_corrections(self, states, order=None, degeneracy_specs=None, zero_cutoff=None, verbose=False):
get_overlap_corrections(self, states, order=None, degeneracy_specs=None, zero_cutoff=None, verbose=False):
@classmethod
prep_eval_state_pairs(cls, states):
get_full_wavefunction_corrections(self, states, order=None, degeneracy_specs=None, zero_cutoff=None, verbose=False):
get_wavefunction_corrections(self, states, order=None, degeneracy_specs=None, zero_cutoff=None, verbose=False):
@classmethod
unflatten_corr(cls, states, corrs):
get_operator_corrections(self, operator_expansion, states, order=None, terms=None, degeneracy_specs=None, verbose=False, operator_type=None, check_single=True, **opts):
construct_corrections_vectors(self, states, corrs):
construct_corrections_matrix(self, group, corrs):
get_transition_moment_corrections(self, states, dipole_expansion=None, order=None, degeneracy_specs=None, axes=None, **opts):
get_freqs(self, states, order=None, degeneracy_specs=None, return_corrections=False, verbose=False):
get_reexpressed_hamiltonian(self, states, order=None, degeneracy_specs=None, only_degenerate_terms=True, verbose=False, hamiltonian_corrections=None, **opts):
get_wfc_test_states(self, input_states: Psience.BasisReps.StateSpaces.BasisStateSpace, energy_window):
get_test_wfn_corrs(self, input_states: Psience.BasisReps.StateSpaces.BasisStateSpace, energy_window):
We take the expansions and frequencies that we have and at find the possible terms that could possibly lead to a correction greater than the specified threshold To do this, we first determine from the expansions what magnitude of energy difference could possible lead to terms above this threshold
format_energies_table(self, states, energies, energy_corrections, zpe_pos, number_format='.3f'):
format_degenerate_energies_table(self, states, energies, deperturbed_energies, zpe_pos, number_format='.3f'):
format_transition_moment_table(self, states, transition_moments, transition_moment_corrections, number_format='.8f'):
format_operators_table(self, states, keys, operator_values, operator_corrections, number_format='.8f'):
format_spectrum_table(self, states, harmonic_spectra, spectra, deperturbed_spectra=None, number_format='.3f'):
prep_operators(self, operator_expansions, operator_terms, order=None):
format_matrix(self, ham):
modify_hamiltonian(self, hamiltonian_corrections):
run_VPT(self, states, calculate_intensities=True, operator_expansions=None, operator_terms=None, operator_type=None, order=None, verbose=False, degeneracy_specs=None, handle_degeneracies=True, zero_cutoff=None, transition_moment_terms=None, hamiltonian_corrections=None, clear_caches=True, hamiltonian_correction_type=None, only_degenerate_terms=True):
@classmethod
run_simple(cls, system, states, calculate_intensities=True, operator_expansions=None, operator_terms=None, operator_type=None, verbose=False, return_runner=False, degeneracy_specs=None, degeneracy_states=None, handle_degeneracies=True, zero_cutoff=None, clear_caches=True, hamiltonian_correction_type=None, hamiltonian_corrections=None, only_degenerate_terms=True, **opts):