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Fast update calculation for eigenvalues#5

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stratixs wants to merge 1 commit into
perturbationfrom
eigen-perturbation
Draft

Fast update calculation for eigenvalues#5
stratixs wants to merge 1 commit into
perturbationfrom
eigen-perturbation

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@stratixs

@stratixs stratixs commented Jun 8, 2026

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The premise of these features is an algorithm for the update of eigenvalues based on a rank-one perturbation by Gu and Eisenstat. A change to the interaction strength between two atoms can be described by a rank-one update. The algorithm itself is implemented in LAPACK's DLAED4 routine but needs a cython wrapper to access. The new feature allows fast calculation of updated frequencies msqf/dcc with subsets.

Changes

  • Cython wrapper for LAPACK's DLAED4 routinee to update the eigenvalues and corresponding eigenvectors.
  • Added frequencies_update() and allows msqf, bfactor and dcc update methods to accept subsets.
  • Modified test and deployment pipelines to build and test on different operating systems (which is required for cython compilation)

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