schrodinger.application.jaguar.gui.tabs.scf_tab module

class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab(parent, input_selector=None)

Bases: BaseTab

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

NAME = 'SCF'

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.scf_tab_ui' from '/scr/buildbot/builds/build/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/scf_tab_ui.py'>,)

HELP_TOPIC = 'JAGUAR_%s_PANEL_SCF_TAB'

INCLUDE_USE_CONSISTENT_ORBITALS_CB = False

FULLY_ANALYTIC_ACCURACY = 'FULLY_ANALYTIC_ACCURACY'

ACCURACY_LEVELS = {'Accurate': 2, 'Fully analytic': 'FULLY_ANALYTIC_ACCURACY', 'Quick': 3, 'Ultrafine': 1}

INITIAL_GUESS_OPTS = {'Atomic density': 11, 'Atomic overlap': 10, 'Core Hamiltonian': 0, 'Ligand field theory': 25, 'Ligand field theory with d-d repulsion': 30}

THERMAL_SMEARING_OPTS = {'FON': 1, 'None': 0, 'pFON': 2}

CONVERGENCE_SCHEME_OPTS = {'DIIS': 1, 'GVB - DIIS': 4, 'OCBSE': 3}

LOCALIZATION_METHODS = {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}

setup()

Common setup for all SCF tabs.

thermalSmearingChanged(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()

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

Returns:

All keywords that should be put into the mmjag handle

Return type:

dict

Raises:

JaguarSettingError – If any settings are invalid.

getAccuracyAndInitialGuessKeywords()

Get the accuracy and initial guess keywords

Returns:

A dictionary of keywords

Return type:

dict

getConvergenceCriteriaKeywords()

Get keywords from the Convergence criteria frame

Returns:

A dictionary of keywords

Return type:

dict

getConvergenceMethodsKeywords()

Get keywords from the Convergence methods frame

Returns:

A dictionary of keywords

Return type:

dict

getOrbitalsKeywords()

Get keywords from the Orbitals frame

Returns:

A dictionary of keywords

Return type:

dict

loadSettings(jag_input)

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

Parameters:

jag_input (JaguarInput) – The Jaguar settings to base the tab settings on

loadAccuracyAndInitialGuessSettings(jag_input)

Load the accuracy and initial guess settings.

Parameters:

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

loadConvergenceCriteriaSettings(jag_input)

Load settings into the Convergence criteria frame

Parameters:

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

loadConvergenceMethodsSettings(jag_input)

Load settings into the Convergence methods frame

Parameters:

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

loadOrbitalsSettings(jag_input)

Load settings into the Orbitals frame

Parameters:

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

class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTabConsistentOrbitals(parent, input_selector=None)

Bases: ScfTab

This tab is used for SPE and Optimizations tasks and includes the “Use consistent orbital sets when all input structures are isomers” check box

INCLUDE_USE_CONSISTENT_ORBITALS_CB = True

SCF_USER_KEYWORDS = frozenset({'dconv', 'econv', 'maxit'})

getGpuManagedKeywords() → set[str]

Return keyword keys controlled by this tab in GPU mode.

A keyword is managed when the tab determines its value from the supported GPU controls. The Keywords field must not override these values, because doing so could produce a GPU job with unsupported settings.

setGpuModeActive(active: bool) → None

Update GPU-specific controls for the active execution mode.

isUseConsistentOrbitalsChecked()

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.