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- approximate_full_Hessian_from_smaller: skipping writing Hessian files to disk, skipping diagonalization by default. - FractTheory: new, not ready. - pyscftheory and orcatheory: get_density_matrix method - DLFIND interface: for partial hessian numfreq jobs. define full hessian and pass to DL-FIND
…h theory-region combo. Support for CP2K elstat embedding. Option to provide a separate LL-Full theory.
- BLock2 interface: enabling restart function (untested)
- fracttheory: cleanup
…rinted in gradient file. Adding routine to avoid. - typoe for cp2k interface
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