Resolve distinction between parameters and ECIs
Description
At the moment (v1.2), the icet parameters include the multiplicities.
In other words, the parameters are J_i m_i.
This is confusing since it contradicts the definition in the icet paper (as well as the convention in the field).
It also is confusing when analyzing ECIs.
Tasks
- check all occurrences of "effective cluster interaction" in the code and revise
grep -i "effective cl" `find . -name '*.py'` grep -i ECIs `find . -name '*.py'` grep -i "effective cl" `find doc -name '*.rst'` grep -i ECIs `find doc -name '*.rst'` - rename
parameters_as_dataframetoto_dataframe - in
to_dataframeinclude division by multiplicity for ECIs, add parameters to dataframe (=ECI*multiplicity) - rename
plot_parameterstoplot_effective_cluster_interactions - replace
savefiginplot_effective_cluster_interactionswithplt.show(); check how tests have to be updated (see wulffpack, ase)
Demo
- all tests pass, no degradation in coverage
- check
greps above to make sure nomenclature is consistent and correct
Edited by Paul Erhart