Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module theory_tab :: Class TheoryTab

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Class TheoryTab

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

A tab for selecting the level of theory.

Instance Methods

[hide private]

setup(self)
Perform tab specific initialization.

dict

getDefaultKeywords(self)
The mmjag default DFT functional name is "", which would cause a HF level of theory.

_configureDftRecommended(self)
Creates and populates the DFTComboRadioSelector GUI element using DFT_RECOMMENDED_FUNCS for source data.

_populateExcitedStates(self)
Populate spin excited types combo boxes for DFT and HF theory levels using EXCITED_STATE_TYPES

_populateDftOther(self)
Populate the DFT other functional dropdown using DFT_OTHER

_populateLmp2Combos(self)
Populate the LMP2 combo boxes using CORE_LOCALIZATION_METHODS, VALENCE_LOCALIZATION_METHODS, and RESONANCE

_populateGridDensity(self)
Populate the grid density dropdown using GRID_DENSITY

str

getTheoryLevel(self)
Get the current theory level

str

getMethod(self)
Get the current method.

str or NoneType

getFunctional(self)
Get the current DFT functional (ex.

str

_getDftFunctional(self)
Get the current DFT functional.

bool or NoneType

getSpinTreatment(self)
Return whether spin unrestricted check box is checked or not

bool or NoneType

getExcitedState(self)
Return whether excited state check box is checked or not

str

getHamiltonian(self)
Return the current Hamiltonian setting

dict

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

dict

_getGridKeywords(self)
Get all keywords related to grid density

dict

_getSpinAndExcitedStateKeywords(self)
Get all keywords related to excited state settings

dict

_getLmp2Keywords(self)
Get all keywords related to LMP2 settings

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

NoneType or str

_checkSettings(self, jag_input)
Sanity check the specified mmjag settings and make sure that we can uniquely determine a level of theory.

str

_determineTheoryLevel(self, jag_input)
Determine the level of theory specified by given settings.

_loadAndResetSpinAndExcited(self, jag_input, theory_level)
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.

_loadSpinAndExcited(self, jag_input, theory_level)
Load the "spin restriction" and "excited state" settings from a JaguarInput object into the GUI

_loadAndResetFunctional(self, jag_input, theory_level)
If the theory level is DFT, load the specified functional from the mmjag handle.

_loadFunctional(self, jag_input)
Load the DFT functional setting from a JaguarInput object into the GUI.

_setFunctional(self, functional)
Set the GUI to the specified DFT functional

_loadGridDensity(self, jag_input)
Load the grid density settings from a JaguarInput object into the GUI.

_loadLmp2Settings(self, jag_input)
Load the LMP2 settings from a JaguarInput object into the GUI.

_loadHamiltonianSettings(self, jag_input)
Load the Hamiltonian settings from a JaguarInput object into the GUI.

_lmp2AndZora(self)
Return True if the tab current specified both LMP2 and ZORA (which aren't allowed simultaneously).

_hamiltonianChanged(self)
When the Hamiltonian is changed, make sure that LMP2 and ZORA aren't both specified before emitting the hamiltonianChanged signal.

_levelOfTheoryChanged(self)
When the level of theory is changed, make sure that LMP2 and ZORA aren't both specified before emitting the method_changed signal.

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

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

[hide private]

str NAME = "Theory"
The name of the tab

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

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

dict THEORY_INDICES = {THEORY_COMBO_DFT: THEORY_DFT, THEORY_COMBO_H...
A dictionary of {index in the theory combo box: theory name}.

dict THEORY_TO_INDEX = {v: k for k, v in THEORY_INDICES.iteritems()}
A dictionary of {theory name: index in the theory drop down} (i.e.

CORE_LOCALIZATION_METHODS = OrderedDict((("None", mm.MMJAG_LOC...
An OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box.

collections.OrderedDict VALENCE_LOCALIZATION_METHODS = OrderedDict((("Pipek-Mezey", mm...
An OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box.

RESONANCE = OrderedDict((("None", mm.MMJAG_IRESON_OFF), ("Part...
An OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box.

DFT_RECOMMENDED_FUNCS = OrderedDict((('Hybrid', ('M06-2X', 'M0...
An 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.

tuple DFT_OTHER = "B3P86", "PWB6K", "PW6B95", "M06-HF", "M05", "M05-...
A tuple of DFT functionals user to populate the other functionals combo box.

frozenset LMP2_KEYWORDS = frozenset((mm.MMJAG_IKEY_MP2, mm.MMJAG_IKEY_LO...
A set of keywords that may only appear if the level of theory is LMP2.

frozenset DFT_OR_HF_KEYWORDS = frozenset((mm.MMJAG_IKEY_IUHF, mm.MMJAG_I...
A set of keywords that may only appear if the level of theory is HF or DFT.

frozenset DFT_GRID_KEYWORDS = frozenset((mm.MMJAG_IKEY_GDFTMED, mm.MMJAG...
A set of keywords that correspond to DFT grid density.

frozenset DFT_ONLY_KEYWORDS = frozenset((mm.MMJAG_SKEY_DFTNAME, mm.MMJAG...
A set of keywords that may only appear if the level of theory is DFT.

collections.OrderedDict GRID_DENSITY = OrderedDict((("Medium", (-10,-11,-12)), ("Fine"...
An OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box.

collections.OrderedDict GRID_DENSITY_REV = {v: k for k, v in GRID_DENSITY.iteritems()}
An OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e.

EXCITED_STATE_TYPES = OrderedDict((("Singlet", (mm.MMJAG_RSING...

HAMILTONIAN = OrderedDict((("Nonrelativistic", ""), ("Scalar Z...

PyQt4.QtCore.pyqtSignal method_changed = QtCore.pyqtSignal()
A signal emitted when the theory level or DFT functional is changed

PyQt4.QtCore.pyqtSignal spinTreatmentChanged = QtCore.pyqtSignal()
A signal emitted when the spin treatment changes.

PyQt4.QtCore.pyqtSignal excited_state_changed = QtCore.pyqtSignal()
A signal emitted when the state of the 'Excited state' checkbox changes.

PyQt4.QtCore.pyqtSignal hamiltonianChanged = QtCore.pyqtSignal()
A signal emitted when the Hamiltonian changes.

collections.OrderedDict CORE_LOCALIZATION_METHOD

collections.OrderedDict DFT_FUNC

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

[hide private]

setup(self)

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

Overrides: base_tab.BaseTab.setup: (inherited documentation)

getDefaultKeywords(self)

The mmjag default DFT functional name is "", which would cause a HF level of theory. Instead, set a default functional of B3LYP.

Returns: dict: A keyword dictionary with B3LYP set
Overrides: base_tab.BaseTab.getDefaultKeywords

_configureDftRecommended(self)

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.

getTheoryLevel(self)

Get the current theory level

Returns: str: The current theory level. Will be one of: "DFT", "HF", or "LMP2"

getMethod(self)

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").

Returns: str: The current method

getFunctional(self)

Get the current DFT functional (ex. "B3LYP" or "PWB6K"). If the theory level is not DFT, then None will be returned.

Returns: str or NoneType: The current DFT functional or None

_getDftFunctional(self)

Get the current DFT functional. This function should only be used when the theory level is DFT.

Returns: str: The current DFT functional

getSpinTreatment(self)

Return whether spin unrestricted check box is checked or not

Returns: bool or NoneType: If DFT or HF is currently selected, returns the state of the spin unrestricted checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None.

getExcitedState(self)

Return whether excited state check box is checked or not

Returns: bool or NoneType: If DFT or HF is currently selected, returns the state of the excited state checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None.

getHamiltonian(self)

Return the current Hamiltonian setting

Returns: str: The current Hamiltonian setting

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)

_getGridKeywords(self)

Get all keywords related to grid density

Returns: dict: A dictionary of grid density keywords

_getSpinAndExcitedStateKeywords(self)

Get all keywords related to excited state settings

Returns: dict: A dictionary of excited state keywords

_getLmp2Keywords(self)

Get all keywords related to LMP2 settings

Returns: dict: A dictionary of LMP2 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)

_checkSettings(self, jag_input)

Sanity check the specified mmjag settings and make sure that we can uniquely determine a level of theory.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to check

Returns: NoneType or str

None if the settings are acceptable. A string describing the error if the sanity check fails.

_determineTheoryLevel(self, jag_input)

Determine the level of theory specified by given settings. If a non- default LMP2 level is specified, a warning will be issued.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to check

Returns: str

The level of theory. Will be one of "DFT", "HF", or "LMP2".

_loadAndResetSpinAndExcited(self, jag_input, theory_level)

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.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load
theory_level (str) - The level of theory to load the settings into. Must be either "DFT", "HF", or "LMP2". If theory_level is LMP2, both DFT and HF settings will be reset and jag_input will be ignored since LMP2 has no spin and excited settings,

_loadSpinAndExcited(self, jag_input, theory_level)

Load the "spin restriction" and "excited state" settings from a JaguarInput object into the GUI

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load
theory_level (str) - The level of theory to load the settings into. Must be either "DFT" or "HF".

_loadAndResetFunctional(self, jag_input, theory_level)

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.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load
theory_level (str) - The level of theory to load the settings into. Must be either "DFT", "HF", or "LMP2".

_loadFunctional(self, jag_input)

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.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_setFunctional(self, functional)

Set the GUI to the specified DFT functional

Parameters:

functional (str) - The functional to set

Raises:

ValueError - If the specified functional is not present in the GUI

_loadGridDensity(self, jag_input)

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.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_loadLmp2Settings(self, jag_input)

Load the LMP2 settings from a JaguarInput object into the GUI. If unknown values are specified, a warning will be issued.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_loadHamiltonianSettings(self, jag_input)

Load the Hamiltonian settings from a JaguarInput object into the GUI. If unknown values are specified, a warning will be issued.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_lmp2AndZora(self)

Return True if the tab current specified both LMP2 and ZORA (which aren't allowed simultaneously). False otherwise.

Class Variable Details

[hide private]

THEORY_INDICES

A 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.

Type:: dict

Value:

{THEORY_COMBO_DFT: THEORY_DFT, THEORY_COMBO_HF: THEORY_HF, THEORY_COMB
O_LMP2: THEORY_LMP2}

THEORY_TO_INDEX

A dictionary of {theory name: index in the theory drop down} (i.e. the reverse of THEORY_INDICES)

Type:: dict

Value:

{v: k for k, v in THEORY_INDICES.iteritems()}

CORE_LOCALIZATION_METHODS

An OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box.

Value:

OrderedDict((("None", mm.MMJAG_LOCLMP2C_OFF), ("Pipek-Mezey", mm.MMJAG
_LOCLMP2C_ATOM), ("Boys", mm.MMJAG_LOCLMP2C_BOYS), ("Pipek-Mezey (alt)
", mm.MMJAG_LOCLMP2C_BASIS)))

VALENCE_LOCALIZATION_METHODS

An OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box.

Type:: collections.OrderedDict

Value:

OrderedDict((("Pipek-Mezey", mm.MMJAG_LOCLMP2V_ATOM), ("Boys", mm.MMJA
G_LOCLMP2V_BOYS), ("Pipek-Mezey (alt)", mm.MMJAG_LOCLMP2V_BASIS)))

RESONANCE

An OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box.

Value:

OrderedDict((("None", mm.MMJAG_IRESON_OFF), ("Partial delocalization",
 mm.MMJAG_IRESON_ON), ("Full delocalization", mm.MMJAG_IRESON_FULL)))

DFT_RECOMMENDED_FUNCS

An 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.

Value:

OrderedDict((('Hybrid', ('M06-2X', 'M06', 'PBE0', 'B3LYP', 'B3PW91')),
 ('Gradient-corrected', ('M06-L', 'BLYP', 'PBE', 'BP86', 'OLYP')), ('L
DA', ('SVWN5',)), ('A posteriori-corrected', ('PW6B95-D3', 'M06-2X-D3'
, 'B97-D3', 'B3LYP-MM', 'B3LYP-D3')), ('Long range-corrected', ('CAM-B
3LYP', 'wB97', 'wB97x', 'wPBE', 'M11'))))

DFT_OTHER

A tuple of DFT functionals user to populate the other functionals combo box. Each tuple element should be either:

a tuple of (name to display in the combo box, dftname keyword value)
a string if the name to display in the combo box is the same as the dftname keyword value

Type:: tuple

Value:

"B3P86", "PWB6K", "PW6B95", "M06-HF", "M05", "M05-2X", "B97-1", "B98",
 "SB98", "BHandH", "BHandHLYP", "X3LYP", "O3LYP", "MPW1K", "MPW1PW91",
 "B1B95", "BPW91", "BP86-VWN5", "PWPW91", "HCTH407", "SVWN", ("Hartree
-Fock-Slater", "HFS"), "Xalpha", "B3PW91-D3", "MPWB1K-D3", "M05-D3", "
M05-2X-D3", "M06-D3", "M06-HF-D3", "PBE0-D3", "B1B95-D3", "BP86-D3", "
BLYP-D3", "OLYP-D3", "PBE-D3", "PBE-ulg", "B97-D", "B3LYP-LOC", "LRC-B
LYP", "uPBE", "uPBE0", "wPBEh", "HSE03", "HSE06", "M11-L", "BNL", "M08
-HX", "M08-SO"

LMP2_KEYWORDS

A set of keywords that may only appear if the level of theory is LMP2. This set is used in loadSettings for validation purposes.

Type:: frozenset

Value:

frozenset((mm.MMJAG_IKEY_MP2, mm.MMJAG_IKEY_LOCLMP2C, mm.MMJAG_IKEY_LO
CLMP2V, mm.MMJAG_IKEY_IRESON, mm.MMJAG_IKEY_IHETER))

DFT_OR_HF_KEYWORDS

A 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.

Type:: frozenset

Value:

frozenset((mm.MMJAG_IKEY_IUHF, mm.MMJAG_IKEY_ICIS, mm.MMJAG_IKEY_NROOT
, mm.MMJAG_IKEY_MAXCIIT))

DFT_GRID_KEYWORDS

A set of keywords that correspond to DFT grid density. This set is used in loadSettings for validation purposes.

Type:: frozenset

Value:

frozenset((mm.MMJAG_IKEY_GDFTMED, mm.MMJAG_IKEY_GDFTFINE, mm.MMJAG_IKE
Y_GDFTGRAD))

DFT_ONLY_KEYWORDS

A 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.

Type:: frozenset

Value:

frozenset((mm.MMJAG_SKEY_DFTNAME, mm.MMJAG_IKEY_IDFT))

GRID_DENSITY

An OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box.

Type:: collections.OrderedDict

Value:

OrderedDict((("Medium", (-10,-11,-12)), ("Fine", (-13,-13,-13)), ("Max
imum", (-14,-14,-14))))

GRID_DENSITY_REV

An OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e. the reverse of GRID_DENSITY)

Type:: collections.OrderedDict

Value:

{v: k for k, v in GRID_DENSITY.iteritems()}

EXCITED_STATE_TYPES

Value:

OrderedDict((("Singlet", (mm.MMJAG_RSINGLET_ON, mm.MMJAG_RTRIPLET_OFF)
), ("Triplet", (mm.MMJAG_RSINGLET_OFF, mm.MMJAG_RTRIPLET_ON)), ("Singl
et & Triplet", (mm.MMJAG_RSINGLET_ON, mm.MMJAG_RTRIPLET_ON))))

HAMILTONIAN

Value:

OrderedDict((("Nonrelativistic", ""), ("Scalar ZORA (relativistic)", m
m.MMJAG_RELHAM_ZORA_1C),))

spinTreatmentChanged

A signal emitted when the spin treatment changes. No arguments are emitted. Note that this signal is not emitted when the theory level changes from DFT to HF, even if that results in a change in the state of the spin unrestricted checkbox. The theory_level_changed signal will be emitted in those cases, however, and the state of the spin unrestricted checkbox can be queried via getSpinUnrestricted.

Type:: PyQt4.QtCore.pyqtSignal

Value:

QtCore.pyqtSignal()

excited_state_changed

A signal emitted when the state of the 'Excited state' checkbox changes. No arguments are emitted. The state of the excited state checkbox can be queried via getExcitedState.

Type:: PyQt4.QtCore.pyqtSignal

Value:

QtCore.pyqtSignal()

hamiltonianChanged

A signal emitted when the Hamiltonian changes. No arguments are emitted. The current Hamiltonian can be queried via getHamiltonian.

Type:: PyQt4.QtCore.pyqtSignal

Value:

QtCore.pyqtSignal()