HSECustomExchangeCorrelation

class HSECustomExchangeCorrelation(screening_length=PhysicalQuantity(0.11, 1 / Bohr), exx_fraction=0.25, number_of_spins=1, spin_orbit=None)

Initialize the base object with the correct number of spins, and with the only Exchange and Correlation currently allowed for this class, i.e. the HSE ones.

Parameters:

• screening_length (float PhysicalQuantity of type inverse length) – The screening length defined for the coulomb kernel.
  Default: The HSE06 value of 0.11 * Bohr**-1

• exx_fraction (float) – The fraction of exact exchange to be added in with the PBE exchange
  Default: The HSE06 value of 0.25

• number_of_spins (1 | 2) – The number of spins to be used in the calculation.
  Default: 1

• spin_orbit (bool) – If True spin-orbit coupling is considered.
  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 correlation functional class

Return type:

Correlation

defaultExactExchangeFraction()

Returns:

The default exact exchange fraction that is mixed in with PBE exchange.

Return type:

float

defaultScreeningLength()

Returns:

The default screening length defined for the coulomb kernel.

Return type:

PhysicalQuantity of type inverse length

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

exactExchangeFraction()

Returns:

The part of exact exchange that is mixed in with PBE exchange.

Return type:

float

exchange()

Returns:

The exchange functional class

Return type:

Exchange

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:

dict

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

screeningLength()

Returns:

The screening length defined for the coulomb kernel.

Return type:

PhysicalQuantity of type inverse length

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