CustomExchangeCorrelation¶

class CustomExchangeCorrelation(exchange_correlation_functional, hubbard_term=None, number_of_spins=1, spin_orbit=None, dft_half_enabled=None)¶

The ExchangeCorrelation class is used to define the type of exchange-correlation used in the calculation, and whether the calculation should be polarized or non-polarized.

Parameters:

exchange_correlation_functional (CustomExchangeCorrelationFunctional) – The exchange correlation to be used.
hubbard_term (Onsite | OnsiteShell | Dual | DualShell | None) – The Hubbard term to add.
Default: None
number_of_spins (1 | 2 | 4) – The number of spins to be used in the calculation.
Default: 1
spin_orbit (bool) – If True spin-orbit coupling is considered.
Default: False
dft_half_enabled (bool) – Whether or not DFT-1/2 should be enabled.
Default: False

cParameter(grid_descriptor=None)¶

return the param C.

Parameters:: grid_descriptor (NLEngine.GridDescriptor) – The grid descriptor.

cloneAsPolarized()¶: Create a new functional with all the same settings, but polarized spin.

cloneAsSpinOrbit()¶: Create a new functional with all the same settings, but with Spin-Orbit coupling included.

correlation()¶

Returns:: The exchange functional class
Return type:: CustomExchangeCorrelationFunctional

densityCheckThreshold()¶

Returns:: The density safe guard.
Return type:: float

dftHalfEnabled()¶

Returns:: Whether DFT-1/2 is enabled.
Type:: bool

dielectricDependentHybridFunctional()¶

Returns:: True, then a dielectric dependent hybrid functional is used.
Return type:: bool

dielectricDependentHybridParameters()¶

Returns:: The dielectric dependent hybrid hybrid parameters.
Return type:: list

exchange()¶

Returns:: The exchange functional class
Return type:: CustomExchangeCorrelationFunctional

exchangeCorrelationFunctional()¶

Returns:: The exchange functional class
Return type:: CustomExchangeCorrelationFunctional

hubbardTerm()¶

Returns:: The Hubbard term used.
Return type:: Onsite | OnsiteShell | Dual | DualShell | None

maximumPotential()¶

Set maximum potential value allowed for the TB09. The value to use as the maximum allowed value for the potential in points with density lower than threshold.

Returns:: The density safe guard.
Return type:: float

minimumPotential()¶

Set minimum potential value allowed for the TB09. The value to use as the minimum allowed value for the potential in points with density lower than threshold.

Returns:: The density safe guard.
Return type:: float

nlinfo()¶

Returns:: The nlinfo.
Return type:: dicts

nlprint(stream=<_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>)¶

Print a string representation of the ExchangeCorrelation instance.

Parameters:: stream (A stream that supports strings being written to using write.) – The stream the exchange-correlation should be written to.
Default: sys.stdout

numberOfSpins()¶

Returns:: The number of spins.
Return type:: 1 | 2 | 4

params()¶: Get the parameters

spinOrbit()¶

Returns:: Boolean determining if spin-orbit is enabled (True) or not (False).
Return type:: bool.

spinType()¶

Returns:: The spin type.
Return type:: NLEngine.POLARIZED | NLEngine.NONCOLLINEAR | NLEngine.UNPOLARIZED

uniqueString()¶: Return a unique string representing the state of the object.

unscreenedExchange()¶: Whether the exchange functional in use is unscreened.

useLocalCParameter()¶

Returns:: True, then a local c-parameter is used.
Return type:: bool