Class TheoryTabOptimization

PyQt4.QtGui.QWidget --+            
                      |            
       base_tab.BaseTab --+        
                          |        
                  TheoryTab --+    
                              |    
              TheoryTabNoSoZora --+
                                  |
                                 TheoryTabOptimization

This tab is used for 'Optimization' task.

Instance Methods

[hide private]

Inherited from TheoryTab: getDefaultKeywords, getExcitedState, getFunctional, getHamiltonian, getMethod, getMmJagKeywords, getSpinTreatment, getTheoryLevel, loadSettings, setup

Inherited from TheoryTab (private): _checkSettings, _configureDftRecommended, _determineTheoryLevel, _getDftFunctional, _getGridKeywords, _getLmp2Keywords, _getSpinAndExcitedStateKeywords, _hamiltonianChanged, _levelOfTheoryChanged, _lmp2AndZora, _loadAndResetFunctional, _loadAndResetSpinAndExcited, _loadFunctional, _loadGridDensity, _loadHamiltonianSettings, _loadLmp2Settings, _loadSpinAndExcited, _populateDftOther, _populateExcitedStates, _populateGridDensity, _populateLmp2Combos, _setFunctional

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, loadPerAtomSettings, reset, saveSettings, validate, warning

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

[hide private]

EXCITED_STATE_TYPES = OrderedDict((("Singlet", (mm.MMJAG_RSING...

Inherited from TheoryTabNoSoZora: HAMILTONIAN

Inherited from TheoryTab: CORE_LOCALIZATION_METHOD, CORE_LOCALIZATION_METHODS, DFT_FUNC, DFT_GRID_KEYWORDS, DFT_ONLY_KEYWORDS, DFT_OR_HF_KEYWORDS, DFT_OTHER, DFT_RECOMMENDED_FUNCS, GRID_DENSITY, GRID_DENSITY_REV, HELP_TOPIC, LMP2_KEYWORDS, NAME, RESONANCE, THEORY_INDICES, THEORY_TO_INDEX, UI_MODULES, VALENCE_LOCALIZATION_METHODS, excited_state_changed, hamiltonianChanged, method_changed, spinTreatmentChanged

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Class Variable Details

[hide private]

EXCITED_STATE_TYPES

Value:

OrderedDict((("Singlet", (mm.MMJAG_RSINGLET_ON, mm.MMJAG_RTRIPLET_OFF)
), ("Triplet", (mm.MMJAG_RSINGLET_OFF, mm.MMJAG_RTRIPLET_ON))))