GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations
https://gqcg.github.io/GQCP/
GNU Lesser General Public License v3.0
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Implement partitions over Domains. #1048

Closed dariavh closed 1 year ago

dariavh commented 1 year ago

Short description

This PR will provide new features regarding the partition of domains, electron numbers and orbitals over the Domains defined by GQCP.

Related issues Closes #1049.

To do

dariavh commented 1 year ago

@xdvriend This PR is quite a bulky one because I introduced a lot of new Partition-related implementations. I have rebased this branch with develop to allow for working Docker containers again, but this rebase added a lot of files that do not need your review again. The files unique to this PR are in the Domain and Partition folder (hpp, cpp, test and bindings). I have also added the calculation of probabilities of finding a given distribution of electrons over a set of domains to LinearExpansion.