schrodinger.application.jaguar.gui.theory_tab_widgets module¶
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class
schrodinger.application.jaguar.gui.theory_tab_widgets.
ExcitedStateWidget
(parent)¶ Bases:
PyQt5.QtWidgets.QWidget
This widget allows user to specify ‘Excited state’ options.
Variables: excited_state_changed ( PyQt5.QtCore.pyqtSignal
) – A signal indicating that the state of the ‘Excited state’ toggle has changed.-
CALCULATION_MODE
= OrderedDict([('Full linear response', 0), ('Tamm-Dancoff approximation', 1)])¶
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enableExcitedState
(enable)¶ This function is used to enable/disable TDDFT check box and excited state combo box. When TDDFT check box is disabled it will also get unchecked.
Parameters: enable (bool) – True or False to enable or disable widgets
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enableExcitedStatesType
(enable)¶ This function is used to enable/disable combo box that defines excited states type and its label.
Parameters: enable (bool) – True or False to enable or disable widgets
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excited_state_changed
¶
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getExcitedState
()¶ Return whether excited state check box is checked or not
Returns: state of excited state check box Return type: bool
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getMmJagKeywords
()¶ This function returns dictionary of mmjag keywords for this widget.
Returns: mmjag keywords dictionary Return type: dict
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loadSettings
(jag_input)¶ Restore Excited state settings from Jaguar handle.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the widget settings on
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populateExcitedStatesType
(es_types)¶ This function is called to populate combo box that contains excited states types.
Parameters: es_types ( collections.OrderedDict
) – dictionary that contains names of excited states types and corresponding mmjag keywords.
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class
schrodinger.application.jaguar.gui.theory_tab_widgets.
HFExcitedStateWidget
(parent)¶ Bases:
schrodinger.application.jaguar.gui.theory_tab_widgets.ExcitedStateWidget
This widget differs from the parent only by some text, which is specific to HF theory level.
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EXCITED_STATE_TEXT
= 'Excited state (TDHF)'¶
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MAXIMUM_ITER_TEXT
= 'Maximum TDHF iterations:'¶
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class
schrodinger.application.jaguar.gui.theory_tab_widgets.
SpinExcitedStateController
(spin_widget, es_widget, h_widget)¶ Bases:
object
Controller to facilitate interaction between widget that defines spin treatment options, excited state widget and Hamiltonian widget. This controller is needed because excited states type combo box needs to be enabled or disabled depending on the state of spin treatment, excited state checkbox, and Hamiltonian combo box. This controller is also used to set and get mmjag keywords.
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checkExcitedStatesType
()¶ This function checks whether excited states type widgets should be disabled.
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getMmJagKeywords
()¶ This function returns dictionary of mmjag keywords for both spin restricted and excited state widgets.
Returns: mmjag keywords dictionary Return type: dict
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loadSettings
(jag_input)¶ Convenience function that allows to specify both spin treatment and excited state options from a given jaguar handle.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the widget settings on
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class
schrodinger.application.jaguar.gui.theory_tab_widgets.
SpinTreatmentWidget
(parent)¶ Bases:
PyQt5.QtWidgets.QWidget
This widget allows user to specify SCF spin treatment options.
Variables: spinTreatmentChanged ( PyQt5.QtCore.pyqtSignal
) – A signal indicating that the type of spin treatment has changed.-
getMmJagKeywords
()¶ This function returns dictionary of mmjag keywords for this widget.
Returns: mmjag keywords dictionary Return type: dict
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getSpinTreatment
()¶ Return the current spin treatment setting
Returns: The current spin treatment setting Return type: SpinTreatment
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loadSettings
(jag_input)¶ Restore spin treatment settings from Jaguar handle.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the widget settings on
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spinTreatmentChanged
¶
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unrestrictedAvailable
()¶ Does the current setting allow for an unrestricted spin treatment?
Returns: True if the spin treatment is currently set to unrestricted or automatic. False otherwise. Return type: bool
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