Package schrodinger :: Package application :: Package qsite :: Module output :: Class QSiteResults

Class QSiteResults

                  object --+    
                           |    
jaguar.results.JaguarResults --+
                               |
                              QSiteResults

Instance Methods

[hide private]

Inherited from jaguar.results.JaguarResults: __eq__, __init__, __ne__, diff, getAtomTotal, getStructure

Inherited from jaguar.results.JaguarResults (private): _getEnergy, _getForces

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

energy_precision = 1.e-6

_attributes = [<_Attribute: scf_energy>, <_Attribute: gas_phas...

Inherited from jaguar.results.JaguarResults: alie_analysis_precision, alpha_polar_precision, balance_alie_precision, balance_esp_precision, beta_polar_precision, esp_analysis_precision, exc_precision, gamma_polar_precision, lo_precision, nucrep_precision, osc_precision, rxn_coord_precision, spin_splitting_precision, ts_component_precision, zpe_precision

Properties

[hide private]

Inherited from jaguar.results.JaguarResults: atom_total, energy, esp_balance, esp_local_polarity, espmax, espmean_n, espmean_p, espmin, forces, sig_n, sig_p, sigtot

Inherited from jaguar.results.JaguarResults (private): _orbe_precision

Inherited from object: __class__

Class Variable Details

[hide private]

_attributes

Value:

[<_Attribute: scf_energy>,
 <_Attribute: gas_phase_energy>,
 <_Attribute: lmp2_energy>,
 <_Attribute: solvation_energy>,
 <_Attribute: solution_phase_energy>,
 <_Attribute: energy_one_electron>,
 <_Attribute: energy_two_electron>,
 <_Attribute: energy_electronic>,
...