helpers: AnneInputHelpers

__init__(self, system, states, initial_states=None, hamiltonian_options=None, solver_options=None, runtime_options=None): 

• system: VPTSystem

  the system to run perturbation theory on

• hamiltonian_options: VPTHamiltonianOptions

  options to configure the Hamiltonian

• solver_options: VPTSolverOptions

  options to configure the way the perturbation theory is applied

• runtime_options: VPTRuntimeOptions

  options to configure the way the code runs

get_Hamiltonian(self): 

@property
hamiltonian(self): 

get_wavefunctions(self, **opts): 

get_solver(self): 

@classmethod
print_output_tables(cls, wfns=None, file=None, print_intensities=True, print_energies=True, print_energy_corrections=True, print_transition_moments=True, operators=None, logger=None, sep_char='=', sep_len=100): 

Prints a bunch of formatted output data from a PT run

• wfns: Any

• :returns: _

print_tables(self, wfns=None, file=None, print_intensities=True, print_energy_corrections=True, print_transition_moments=True, operators=None, logger=None, sep_char='=', sep_len=100): 

Prints a bunch of formatted output data from a PT run

• wfns: Any

• :returns: _

get_Nielsen_energies(self, return_split=False, return_X=False, **potential_params): 

print_Nielsen_frequencies(self, logger=None, state_formatting='vector', **potential_params): 

@classmethod
construct(cls, system, states, target_property=None, extended_space_target_property=None, basis_filters=None, initial_states=None, corrected_fundamental_frequencies=None, **opts): 

@classmethod
run_simple(cls, system, states, target_property=None, corrected_fundamental_frequencies=None, calculate_intensities=True, plot_spectrum=False, operators=None, **opts): 

The standard runner for VPT. Makes a runner using the construct method and then calls that runner’s print_tables method after printing out run info.

• system: list|str|Molecule

  the system spec, either as a Molecule, molecule spec (atoms, coords, opts) or a file to construct a Molecule

• states: int|list

  the states to get corrections for either an int (up to that many quanta) or an explicit state list

• target_property: str

  the target property to get corrections for (one of ‘frequencies’, ‘intensities’, ‘wavefunctions’)

• corrected_fundamental_frequencies: Iterable[float]|None

  a set of fundamental frequencies to use to get new zero-order energies

• calculate_intensities: bool default:True

  whether or not to calculate energies

• opts: Any

  options that work for a VPTSystem, VPTStateSpace, VPTRuntimeOptions, VPTSolverOptions, or VPTHamiltonianOptions object which will be filtered automatically