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Description

This PR introduces various new APIs that allows the user to save various MR-LDSRG(2) quantities to disk, including

  • The full similarity transformed Hamiltonian (as a dictionary of NumPy arrays), for SA and SI variants
  • The full similarity transformed Hamiltonian normal ordered w.r.t. the physical vacuum, for SA and SI variants
  • Up to 4-body cumulants, for SI variant (4-RDM/cumulant code is new)
  • The full similarity transformed dipole integrals (0-2 body)

Checklist

  • Added/updated tests of new features and included a reference output.ref file
  • Removed comments in code and input files
  • Documented source code
  • Checked for redundant headers
  • Checked for consistency in the formatting of the output file
  • Documented new features in the manual
  • Ready to go!

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5 participants