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Ureshf remake

Ericka Miller requested to merge ureshf-remake into master

Big Picture Goal: Remake the uResHF method with matrix-adjugate stability formulation

  • Starting over from scratch due to previous uResHF branch's merge with master being more trouble than it's worth
  • Still expect bugs from The Shadow Bug to persist at the end of this work
  • Initial guess routines assume that pre-requisite SCF calculation will produce restricted orbitals as input

Coding work checklist:

  • Initial guess generation from HF and orbital rotation
  • Allow for singlet, triplet multiplicity specification from user-input
  • Completed implementation of everything in resmf/ureshf.cpp surrounding fockbuilder routine
  • Completed implementation of fockbuilder routine in resmf/ufock.cpp
  • Add regression test cases
    • triplet ground state of water with SS-uResHF
    • convergence of HF + dbl excitation wavefunction of SA-uResHF for water and ethene
  • Add print KAB debugging flags (to allow for comparison of ResHF and uResHF methods)
  • Add finite difference fock check debugging routine in main.cpp

Open issues still needing addressed:

  • Need to recover and "memorialize" the HAB and |SAB| validation work done previously

Related to issue #1 Task C

Edited by Ericka Miller

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