PerturbationTheoryWavefunctions
These things are fed the first and second order corrections
TermHolder: TermHolder
DipolePartitioningMethod: DipolePartitioningMethod
__init__(self, mol, basis, corrections, initial_states=None, modes=None, mode_selection=None, mode_transformation=None, full_surface_mode_selection=None, logger=None, checkpoint=None, results=None, operator_settings=None, expansion_options=None, degenerate_transformation_layout=None):
mol:Moleculethe molecule the wavefunction is for
basis:SimpleProductBasisthe basis the expansion is being done in
corrections:PerturbationTheoryCorrectionsthe corrections to the terms
get_dimension(self):
@property
energies(self):
to_state(self, serializer=None):
@classmethod
from_state(cls, data, serializer=None):
@property
degenerate_transformation(self):
@property
initial_state_indices(self):
energies_to_order(self, order=None):
@property
deperturbed_energies(self):
deperturbed_frequencies(self, order=None):
@property
order(self):
expectation(self, operator, other=None):
@property
zero_order_energies(self):
get_M0(self, mu_0):
get_M1(self, mu_1):
get_M2(self, mu_2):
get_M3(self, mu_3):
get_Mi(self, i, mu, base_sym='M'):
@property
dipole_terms(self):
@property
dipole_partitioning(self):
@property
transition_moments(self):
Computes the transition moments between wavefunctions stored in the object
:returns:_
@property
deperturbed_transition_moments(self):
Computes the transition moments between wavefunctions stored in the object
:returns:_
@property
transition_moment_corrections(self):
Computes the transition moment corrections between wavefunctions stored in the object
:returns:_
@property
deperturbed_transition_moment_corrections(self):
Computes the transition moment corrections between wavefunctions stored in the object
:returns:_
@property
oscillator_strengths(self):
Computes the oscillator strengths for transitions from the ground state to the other states
:returns:_
@property
deperturbed_oscillator_strengths(self):
Computes the oscillator strengths for transitions from the ground state to the other states
:returns:_
oscillator_strengths_to_order(self, order):
tms:Any:returns:_
deperturbed_oscillator_strengths_to_order(self, order):
tms:Any:returns:_
@property
intensities(self):
Computes the intensities for transitions from the ground state to the other states
:returns:_
@property
deperturbed_intensities(self):
Computes the intensities for transitions from the ground state to the other states
:returns:_
intensities_to_order(self, order, return_freqs=False):
Computes the intensities for transitions from the ground state to the other states
:returns:_
deperturbed_intensities_to_order(self, order, return_freqs=False):
Computes the intensities for transitions from the ground state to the other states
:returns:_
@property
zero_order_intensities(self):
Computes the harmonic intensities for transitions from the ground state to the other states
:returns:_
prep_operator_terms(self, coeffs):
operator_correction_data(self, operator_coeffs, order=None):
generate_intensity_breakdown(self, include_wavefunctions=True):
Generates a breakdown of the terms that contribute to the intensity Returns in a format that can be directly exported to JSON if desired.
:returns:_
@classmethod
write_CSV_breakdown(cls, file, intensity_breakdown, padding=None):
Writes an intensity breakdown to a CSV by annoyingly flattening all the arrays
file:Anyintensity_breakdown:Any:returns:_
format_energies_table(self, states=None, zpe=None, freqs=None, real_fmt='{:>12.5f}'):
format_deperturbed_energies_table(self, states=None, zpe=None, freqs=None, real_fmt='{:>12.5f}'):
format_property_matrices(self, states, prop_corrs, real_fmt='{:>.8e}', padding_fmt='{:>16}'):
format_dipole_contribs_tables(self):
format_deperturbed_dipole_contribs_tables(self):
format_energy_corrections_table(self, real_fmt='{:>12.5f}'):
format_intensities_table(self, real_fmt='{:>12.5f}'):
format_deperturbed_intensities_table(self, real_fmt='{:>12.5f}'):
get_spectrum(self):
get_deperturbed_spectrum(self):
format_operator_table(self, operators, real_fmt='{:>12.5f}'):