BrennerCalculator

class BrennerCalculator(dynamical_matrix_parameters=None)

Class for representing a Brenner Potential 2002 calculator.

Parameters:dynamical_matrix_parameters (not used) –

Deprecated since version 2015: 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 | unicode | None
setMetatext(metatext)

Set a given metatext string on the object.

Parameters:metatext (str | unicode | 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
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 [BSH+02] and is limited to the elements: Hydrogen, Carbon, Silicon, and Germanium.

The implementation uses the ASE-ASAP code.

[BSH+02]D. W. Brenner, O. Shenderova, J. Harrison, S. J. Stuart, B. Ni, and S. B Sinnott. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J. Phys.: Condensed Matter, 14(4):783–802, 2002. arXiv:S0953-8984(02)31186-X, doi:10.1088/0953-8984/14/4/312.