EMTCalculator¶
- class EMTCalculator(dynamical_matrix_parameters=None)¶
Class for representing an Effective Medium Theory (EMT) calculator. It can be used for a
MoleculeConfiguration
and aBulkConfiguration
.- 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
- 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 an EMT calculator
calculator = EMTCalculator()
Notes¶
The calculator uses the semiempirical Effective Medium Theory (EMT) potential [1] and is limited to the elements Ni, Cu, Pd, Ag, Pt, and Au.
The implementation uses the ASE-ASAP code.