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MORE-ADAPT VQE (Consistent with new refprep conventions.) #265

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@hrgrimsl hrgrimsl commented Jul 12, 2024

Description

Allows the user to run MORE-ADAPT-VQE, a state-averaged, multireference analogue of ADAPT-VQE, along with some useful tools for this purpose

User Notes

  • Features added:
    MORE-ADAPT-VQE
    q-sc-EOM subspace approach
    Ritz Diagonalization
    CASSCF Orbitals
    Rapid construction of array representations of operators, with optional number and S_z symmetry enforcement.
    Shortcuts to constructing lists of circuits based on excitation rank, particle number, spin, etc. (e.g. CISD IP/EA)

  • Changes to compilation (if any)
    None

Checklist

  • Added/updated tests of new features
  • Removed comments in input files
  • Documented source code
  • Checked for redundant headers/imports
  • Checked for consistency in the formatting of the output file
  • Ready to go!

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