Ureshf remake
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:
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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
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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
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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