Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module scf_tab :: Class ScfTab

[frames] | no frames]

Class ScfTab

PyQt4.QtGui.QWidget --+    
                      |    
       base_tab.BaseTab --+
                          |
                         ScfTab

This is the basic SCF tab that is used for majority of tasks.

Instance Methods

[hide private]

setup(self)
Common setup for all SCF tabs.

thermalSmearingChanged(self, index)
This function is used to enable or disable initial temperature widgets depending on thermal smearing method.

dict

getMmJagKeywords(self)
Return all keywords that should be put into the mmjag handle.

dict

getAccuracyAndInitialGuessKeywords(self)
Get the accuracy and initial guess keywords

dict

getConvergenceCriteriaKeywords(self)
Get keywords from the Convergence criteria frame

dict

getConvergenceMethodsKeywords(self)
Get keywords from the Convergence methods frame

dict

getOrbitalsKeywords(self)
Get keywords from the Orbitals frame

loadSettings(self, jag_input)
Restore tab settings from mmjag keywords.

loadAccuracyAndInitialGuessSettings(self, jag_input)
Load the accuracy and initial guess settings.

loadConvergenceCriteriaSettings(self, jag_input)
Load settings into the Convergence criteria frame

loadConvergenceMethodsSettings(self, jag_input)
Load settings into the Convergence methods frame

loadOrbitalsSettings(self, jag_input)
Load settings into the Orbitals frame

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

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

[hide private]

str NAME = "SCF"
The name of the tab

tuple UI_MODULES = ui.scf_tab_ui,
A tuple of ui modules defining the tab widgets.

str HELP_TOPIC = "JAGUAR_TOPIC_SCF_FOLDER"
The help topic for the tab

INCLUDE_USE_CONSISTENT_ORBITALS_CB = False
hash(x)

FULLY_ANALYTIC_ACCURACY = "FULLY_ANALYTIC_ACCURACY"

ACCURACY_LEVELS = OrderedDict((("Quick", mm.MMJAG_IACC_QUICK,)...

INITIAL_GUESS_OPTS = OrderedDict((("Atomic overlap", mm.MMJAG_...

THERMAL_SMEARING_OPTS = OrderedDict((("None", mm.MMJAG_IFDTHER...

CONVERGENCE_SCHEME_OPTS = OrderedDict((("DIIS", mm.MMJAG_ICONV...

LOCALIZATION_METHODS = OrderedDict((("None", mm.MMJAG_LOCPOSTV...

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

[hide private]

setup(self)

Common setup for all SCF tabs.

Overrides: base_tab.BaseTab.setup

thermalSmearingChanged(self, index)

This function is used to enable or disable initial temperature widgets depending on thermal smearing method.

Parameters:

index (int) - thermal smearing combo box index (0 is 'None')

getMmJagKeywords(self)

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns: dict

All keywords that should be put into the mmjag handle

Raises:

schrodinger.application.jaguar.gui.utils.JaguarSettingError - If any settings are invalid.

Overrides: base_tab.BaseTab.getMmJagKeywords

(inherited documentation)

getAccuracyAndInitialGuessKeywords(self)

Get the accuracy and initial guess keywords

Returns: dict: A dictionary of keywords

getConvergenceCriteriaKeywords(self)

Get keywords from the Convergence criteria frame

Returns: dict: A dictionary of keywords

getConvergenceMethodsKeywords(self)

Get keywords from the Convergence methods frame

Returns: dict: A dictionary of keywords

getOrbitalsKeywords(self)

Get keywords from the Orbitals frame

Returns: dict: A dictionary of keywords

loadSettings(self, jag_input)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:

jag_input - The Jaguar settings to base the tab settings on

Overrides: base_tab.BaseTab.loadSettings

(inherited documentation)

loadAccuracyAndInitialGuessSettings(self, jag_input)

Load the accuracy and initial guess settings.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The Jaguar settings to load

loadConvergenceCriteriaSettings(self, jag_input)

Load settings into the Convergence criteria frame

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The Jaguar settings to load

loadConvergenceMethodsSettings(self, jag_input)

Load settings into the Convergence methods frame

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The Jaguar settings to load

loadOrbitalsSettings(self, jag_input)

Load settings into the Orbitals frame

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The Jaguar settings to load

Class Variable Details

[hide private]

ACCURACY_LEVELS

Value:

OrderedDict((("Quick", mm.MMJAG_IACC_QUICK,), ("Accurate", mm.MMJAG_IA
CC_ACCURATE), ("Ultrafine", mm.MMJAG_IACC_HIGH), ("Fully analytic", FU
LLY_ANALYTIC_ACCURACY)))

INITIAL_GUESS_OPTS

Value:

OrderedDict((("Atomic overlap", mm.MMJAG_IGUESS_OVER), ("Atomic densit
y", mm.MMJAG_IGUESS_DENS), ("Core Hamiltonian", mm.MMJAG_IGUESS_ONEE),
 ("Ligand field theory", mm.MMJAG_IGUESS_TMIG2), ("Ligand field theory
 with d-d repulsion", mm.MMJAG_IGUESS_TMIG3)))

THERMAL_SMEARING_OPTS

Value:

OrderedDict((("None", mm.MMJAG_IFDTHERM_OFF), ("FON", mm.MMJAG_IFDTHER
M_FON), ("pFON", mm.MMJAG_IFDTHERM_PFON)))

CONVERGENCE_SCHEME_OPTS

Value:

OrderedDict((("DIIS", mm.MMJAG_ICONV_DIIS), ("OCBSE", mm.MMJAG_ICONV_O
CBSE), ("GVB - DIIS", mm.MMJAG_ICONV_GVBDIIS)))

LOCALIZATION_METHODS

Value:

OrderedDict((("None", mm.MMJAG_LOCPOSTV_OFF), ("Pipek-Mezey", mm.MMJAG
_LOCPOSTV_ATOM), ("Boys", mm.MMJAG_LOCPOSTV_BOYS), ("Pipek-Mezey (alt)
", mm.MMJAG_LOCPOSTV_BASIS)))