GrimmeDFTD2¶

class GrimmeDFTD2(global_scale_factor=None, damping_factor=None, maximum_neighbour_distance=None, element_parameters=None)¶

Class for determining the Grimme DFT-D2 dispersion correction of the energy, forces, and stress.

Parameters:

global_scale_factor (float) – The global scale factor of the DFT functional. Default: 0.75 damping_factor (float) – The damping factor. Default: 20.0 maximum_neighbour_distance (PhysicalQuantity of type length.) – The max interaction distance to consider. Default: 30.0 * Angstrom element_parameters (dict) – Parameter for updating R0 and C6 values for specific elements. This should be given as a dictionary mapping PeriodicTableElement objects to tuples of R0 and C6 parameters. Default: No elements are updated.

dampingFactor()¶

Returns:	The damping factor.
Return type:	float

elementParameters()¶

This method gets the element parameters as a dictionary mapping PeriodicTableElement objects to tuples of R0 and C6 parameters.

Returns:	The element parameters.
Return type:	dict

globalScaleFactor()¶

Returns:	The global scale factor.
Return type:	float

maximumNeighbourDistance()¶

Returns:	The maximum neighbour distance.
Return type:	PhysicalQuantity of type length

setDampingFactor(damping_factor)¶

Set the damping factor.

Parameters:	damping_factor (float) – Set the damping factor.

setElementParameters(element_parameters)¶

Set parameters R0 and C6 values for specific elements. This should be given as a dictionary mapping PeriodicTableElement objects to tuples of R0 and C6 parameters.

Parameters:	element_parameters (dict) – Set the element parameters.

setGlobalScaleFactor(global_scale_factor)¶

Set the global scale factor.

Parameters:	global_scale_factor (float) – Set the global scale factor.

setMaximumNeighbourDistance(maximum_neighbour_distance)¶

Set maximum neighbour distance.

Parameters:	maximum_neighbour_distance (PhysicalQuantity of type length) – Set maximum neighbour distance.

# Grimme DFTD2
# Change/update R0 and C6 for Silicon
correction_extension = GrimmeDFTD2(
    global_scale_factor=0.75,
    damping_factor=20.0,
    maximum_neighbour_distance=30.0*Ang,
    element_parameters={
        Silicon: [1.716*Ang, 9.23*J*nm**6/mol],
        },
    )
# Apply correction to calculator
calculator = LCAOCalculator(correction_extension=correction_extension)