EMTCalculator

class EMTCalculator(dynamical_matrix_parameters=None)

Class for representing an Effective Medium Theory (EMT) calculator. It can be used for a MoleculeConfiguration and a BulkConfiguration.

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.