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This is the initial pull request to merge the latter_interface branch into the main branch.

Key additions in this pull request include the integration of LATTE through SEDACS with the support of MPI and graph partition schemes.
Specifically, LATTE can now be called to compute:

  1. Hamiltonian
  2. Eigenvalues (evals) and contributions of cores to the eigenvectors of the whole system (dvals)
  3. Density matrix
  4. Energy and forces

Additionally, this update enables Born-Oppenheimer molecular dynamics simulations, with an option to turn on shadow MD (without a kernel).

@peterli3819 peterli3819 self-assigned this Apr 15, 2025
@peterli3819 peterli3819 merged commit 7a17a1d into main Apr 15, 2025
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2 participants