Refactor OrbitalRDM calculation according to DomainPartition.

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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Refactor OrbitalRDM calculation according to DomainPartition. #1051

Closed dariavh closed 1 year ago

dariavh commented 1 year ago

Short description

In the current version of calculateSystemOrbitalRDM, the user has to provide the ONVs of the system and environment. Due to the new functionalities introduced in #1048, I have refactored this method such that the user now only needs to provide the domain partition to partition the LinearExpansion into subsystems.