schrodinger.application.jaguar.gui.tabs.scf_tab module¶
- class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab(parent, input_selector=None)¶
Bases:
schrodinger.application.jaguar.gui.tabs.base_tab.BaseTabThis 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/savedbuilds/2024-2/NB/build-134/internal/lib/python3.11/site-packages/schrodinger/application/jaguar/gui/ui/scf_tab_ui.py'>,)¶
- HELP_TOPIC = 'JAGUAR_TOPIC_SCF_FOLDER'¶
- 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
schrodinger.application.jaguar.gui.utils.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 (schrodinger.application.jaguar.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:
schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTabThis 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¶
- 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
loadSettingswith a defaultschrodinger.application.jaguar.input.JaguarInputobject. This function should only be defined in subclasses if there are any settings that cannot be reset vialoadSettings.