UI_MODULESA tuple of ui modules defining the tab widgets. These ui modules should be listed top to bottom. Optionally, a tuple of (tab class, attribute name) may be listed instead of a ui file to include a subtab.
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object --+
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sip.simplewrapper --+
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sip.wrapper --+
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PyQt5.QtCore.QObject --+
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object --+ |
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sip.simplewrapper --+ |
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PyQt5.QtGui.QPaintDevice --+
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PyQt5.QtWidgets.QWidget --+
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base_tab.BaseTab --+
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TheoryTab
A tab for selecting the level of theory.
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Inherited from Inherited from Inherited from Inherited from Inherited from Inherited from Inherited from |
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NAME = The name of the tab |
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HELP_TOPIC = The help topic for the tab |
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UI_MODULES = A tuple of ui modules defining the tab widgets. |
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THEORY_INDICES = A dictionary of {index in the theory combo box: theory name}. |
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THEORY_TO_INDEX = A dictionary of {theory name: index in the theory drop down} (i.e. |
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CORE_LOCALIZATION_METHODS = OrderedDict([('None', 0), ('Pipek-An OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box. |
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collections.OrderedDict
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VALENCE_LOCALIZATION_METHODS = OrderedDict([('Pipek-Mezey', 2)An OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box. |
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RESONANCE = OrderedDict([('None', 0), ('Partial delocalizationAn OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box. |
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DFT_RECOMMENDED_FUNCS = OrderedDict([('Hybrid', ('B3LYP', 'B3PAn ordered dict of {category name: list of functionals} mapping the category name for recommended functionals to a list of DFT functional names in that category. |
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DFT_OTHER = A tuple of DFT functionals user to populate the other functionals combo box. |
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LMP2_KEYWORDS = A set of keywords that may only appear if the level of theory is LMP2. |
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DFT_OR_HF_KEYWORDS = A set of keywords that may only appear if the level of theory is HF or DFT. |
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DFT_GRID_KEYWORDS = A set of keywords that correspond to DFT grid density. |
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DFT_ONLY_KEYWORDS = A set of keywords that may only appear if the level of theory is DFT. |
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collections.OrderedDict
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GRID_DENSITY = OrderedDict([('Medium', (-10, -11, -12)), ('FinAn OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box. |
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GRID_DENSITY_REV = An OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e. |
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EXCITED_STATE_TYPES = OrderedDict([('Singlet', (1, 0)), ('Trip
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HAMILTONIAN = OrderedDict([('Nonrelativistic', ''), ('Scalar Z
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EXCITED_STATE_CB_TEXT = Text that will be shown for the excited state check box. |
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collections.OrderedDict
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collections.OrderedDict
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THEORY_COMBO_DFT = 0hash(x) |
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THEORY_COMBO_HF = 1
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THEORY_COMBO_LMP2 = 2
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getSpinUnrestricted.
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Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
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The mmjag default DFT functional name is "", which would cause a HF level of theory. Instead, set a default functional of B3LYP.
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Creates and populates the DFTComboRadioSelector GUI element using DFT_RECOMMENDED_FUNCS for source data. This provides the interface for the user to select from the recommended DFT functionals. |
Get the current theory level
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Get the current method. If the level of theory is DFT, the method is the functional (ex. "B3LYP" or "PWB6K"). For all other levels of theory, the method is the level of theory ("HF" or "LMP2").
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Get the current DFT functional (ex. "B3LYP" or "PWB6K"). If the theory level is not DFT, then None will be returned.
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Get the current DFT functional. This function should only be used when the theory level is DFT.
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Return whether spin unrestricted check box is checked or not
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Return whether excited state check box is checked or not
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Return the current Hamiltonian setting
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Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
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Get all keywords related to grid density
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Get all keywords related to excited state settings
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Get all keywords related to LMP2 settings
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Restore tab settings from mmjag keywords. This function should be defined in subclasses.
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Sanity check the specified mmjag settings and make sure that we can uniquely determine a level of theory.
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Determine the level of theory specified by given settings. If a non- default LMP2 level is specified, a warning will be issued.
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Load the specified mmjag spin and excited settings into the given theory level and reset the spin and excited settings for the other theory levels.
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Load the "spin restriction" and "excited state" settings from a JaguarInput object into the GUI
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If the theory level is DFT, load the specified functional from the mmjag handle. If the theory level isn't DFT, reset the DFT functional.
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Load the DFT functional setting from a JaguarInput object into the GUI. If no functional or an unknown functional is specified, a warning will be issued.
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Set the GUI to the specified DFT functional
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Load the grid density settings from a JaguarInput object into the GUI. If the settings do not match any of the GUI grid density options, a warning will be issued.
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Load the LMP2 settings from a JaguarInput object into the GUI. If unknown values are specified, a warning will be issued.
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Load the Hamiltonian settings from a JaguarInput object into the GUI. If unknown values are specified, a warning will be issued.
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Return True if the tab current specified both LMP2 and ZORA (which aren't allowed simultaneously). False otherwise. |
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UI_MODULESA tuple of ui modules defining the tab widgets. These ui modules should be listed top to bottom. Optionally, a tuple of (tab class, attribute name) may be listed instead of a ui file to include a subtab.
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THEORY_INDICESA dictionary of {index in the theory combo box: theory name}. Note that this combo box is populated in the ui file, so this dictionary must agree with the ui file.
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THEORY_TO_INDEXA dictionary of {theory name: index in the theory drop down} (i.e. the reverse of THEORY_INDICES)
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CORE_LOCALIZATION_METHODSAn OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box.
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VALENCE_LOCALIZATION_METHODSAn OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box.
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RESONANCEAn OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box.
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DFT_RECOMMENDED_FUNCSAn ordered dict of {category name: list of functionals} mapping the category name for recommended functionals to a list of DFT functional names in that category.
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DFT_OTHERA tuple of DFT functionals user to populate the other functionals combo box. Each tuple element should be either:
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LMP2_KEYWORDSA set of keywords that may only appear if the level of theory is LMP2. This set is used in loadSettings for validation purposes.
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DFT_OR_HF_KEYWORDSA set of keywords that may only appear if the level of theory is HF or DFT. This set is used in loadSettings for validation purposes.
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DFT_GRID_KEYWORDSA set of keywords that correspond to DFT grid density. This set is used in loadSettings for validation purposes.
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DFT_ONLY_KEYWORDSA set of keywords that may only appear if the level of theory is DFT. This set is used in loadSettings for validation purposes. Note that keywords in DFT_GRID_KEYWORDS do not need to be repeated here.
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GRID_DENSITYAn OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box.
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GRID_DENSITY_REVAn OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e. the reverse of GRID_DENSITY)
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EXCITED_STATE_TYPES
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HAMILTONIAN
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| Generated by Epydoc 3.0.1 on Tue May 2 06:33:14 2017 | http://epydoc.sourceforge.net |
