Feat: Single-fragment DMET-like DFT embedding framework#771
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- add more unit test covering this issue - add two examples
- debug the schmidt procedure - add more tests
The low level energy is performed from SCF
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This PR introduces the core infrastructure for Density Matrix Embedding Theory (DMET) and a single-fragment ONIOM-like DFT-in-DFT quantum embedding scheme. It establishes a mathematically rigorous foundation for localized active space construction and exact energy evaluations.