BrennerCalculator

class BrennerCalculator(dynamical_matrix_parameters=None)

Class for representing a Brenner Potential 2002 calculator.

Parameters:

dynamical_matrix_parameters (not used) –
Deprecated: from v2015, see the DynamicalMatrix analysis object.

dynamicalMatrixParameters()

This method is deprecated.

Returns:

None always.

Return type:

None

metatext()
Returns:

The metatext of the object or None if no metatext is present.

Return type:

str | None

nlinfo()
Returns:

The nlinfo.

Return type:

dict

setMetatext(metatext)

Set a given metatext string on the object.

Parameters:

metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.

supportedElements()

This function queries the calculator for the elements it supports.

Returns:

A list of chemical symbols for each element supported.

Return type:

list of str

uniqueString()

Return a unique string representing the state of the object.

upgrade(configuration)

Method to upgrade the current calculator based on the given configuration.

Parameters:

configuration (AtomicConfiguration sub-class) – The configuration the calculator will be used for.

Usage Examples

Define a Brenner calculator:

calculator = BrennerCalculator()

Notes

The calculator uses the classical Brenner potential version 2002 [1] and is limited to the elements: Hydrogen, Carbon, Silicon, and Germanium.

The implementation uses the ASE-ASAP code.