VPTResultsLoader
Provides tools for loading results into canonical
sources from a simulation, both from checkpoint files and from
PerturbationTheoryWavefunctions objects and potentially more
checkpoint_file_types: set
log_file_extension: str
__init__(self, res, res_type=None):
res:Anyres_type:Any
@classmethod
resolve_file_res_type(cls, res):
get_res_type(self, res):
res:Any:returns:_
potential_terms(self):
Returns the expansion of the potential
:returns:_
kinetic_terms(self):
Returns the expansion of the kinetic energy
:returns:_
dipole_terms(self):
Returns the expansion of the dipole moment
:returns:_
basis(self):
Returns the basis for the calculation
:returns:_
target_states(self):
Returns the target states for the calculation
:returns:_
spectrum(self):
Returns the IR spectrum calculated from perturbation theory
:returns:_
zero_order_spectrum(self):
Returns the zero-order IR spectrum calculated from perturbation theory
:returns:_
energy_corrections(self):
Returns the corrections to the energies
:returns:_
energies(self):
:returns:_
zero_order_energies(self):
:returns:_
deperturbed_energies(self):
:returns:_
wavefunction_corrections(self):
Returns the corrections to the wavefunctions
:returns:_
transition_moment_corrections(self):
Returns the corrections to the wavefunctions
:returns:_
transition_moments(self):
deperturbed_transition_moment_corrections(self):
Returns the corrections to the wavefunctions
:returns:_
deperturbed_transition_moments(self):
:returns:_
degenerate_states(self):
Returns the deperturbed states used to make the degenerate transform
:returns:_
deperturbed_hamiltonians(self):
Returns the deperturbed Hamiltonians used to make the degenerate transform
:returns:_
degenerate_energies(self):
Returns the deperturbed states used to make the degenerate transform
:returns:_
degenerate_rotations(self):
Returns the deperturbed states used to make the degenerate transform
:returns:_
log_file(self):
Returns the log_file for the run
:returns:_
@property
log_parser(self):