DMETProblemDecomposition refactoring #378
Description
DMETProblemDecomposition refactoring could be a long-term project, as it is an important module in our repo. Here is a task list I am creating and will be updating in the future for better transparency / if someone wants to tackle this endeavour.
- Improve overal code efficiency and data flow.
- Decouple PySCF from DMETProblemDecomposition.
- Implement MPI parallelization.
- Refactor "solvers" for better modularity.
- Remove RDMs purification and post-processing from the DMET code. This is a task related to the modularity of solvers.