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SAuYF : Spin Adaptation using Young Frames


Authors - Sahil Gulania and James Daniel Whitfield
University of Southern California and Dartmouth College

Work flow                                                                            
  1. Read the system information -
    No. electron (n_el), Spin of the system (sp_deg), Nuclear
    energy (nuc_repul), number of basis (n_bas)
  2. Read 1e and 2e atomic integrals
  3. Generate young frame dependent on n_el, sp_deg
  4. Using young frame to generate irreducible representation
  5. Using irreps to generate wavefunction
  6. Evaluate Hamiltonian matrix and perform diagonalization
  7. Output - Spectrum

Present code use irrpes directly to generate wavefunction
and using that wavefunction to evaluate Hamiltonian

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