Add parameter value per cluster to CE dataframe
Description
Currently the parameters generated by the optimization and stored in ClusterExpansion
objects are not the J_{\alpha}
in the famous CE formula but actually J_{\alpha} m_{\alpha}
.
For plotting purposes and analysis it would be useful to get the J_{\alpha}
.
Subtasks
-
Add this as a column to the CE dataframe, -
also make this a property of the ce. -
default to use these parameters in the ce.plot_parameters
-
update documentation and add clarification
Demo
- tests pass
- documentation compiles
- distinction between parameters with and without multiplicities clarified in documentation
Edited by Paul Erhart