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.