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  35. 19 Feb, 2022 2 commits
    • agrofe's avatar
      Cleaned up SCF refactor error handling to use standard library exceptions · 572c69d6
      agrofe authored
      572c69d6
    • agrofe's avatar
      SCF Refactor/Abstraction complete. Works with SingleSlater, and NEOSingleSlater · b0dbe94d
      agrofe authored and agrofe's avatar agrofe committed 
      Cleaned up the input file options for CEDIIS to make it more intuitive

Added unit tests for CEDIIS. All tests pass except for GHGGA_RESIDUE, which fails for QZ decomposition

Added checks on CEDIIS input arguments, Added testing for ROHF, Allowed ROHF damping to be performed.

Implemented the SCF abstraction for SingleSlater and NEOSingleSlater. The code compiles on my local machine and passes all of the tests.

MPI Bug Fix for Newton-Raphson SCF

Changed to use reference_wrapper for MOs/Debugged Conventional SCF for RHF,UHF,GHF

Added Natural Orbitals to SS/Implemented SCF for NEO and RO/Most tests pass

Added Unit tests for QuasiNewton SCF/Separated Orthogonalization into its own library/Finished debugging rebase

Fixed MPI compilation bugs

Fixed the MPI bug for SCF. The unit tests for most of the SCF_MPI pass.

The bug was caused by the orthogonalization objects only being computed
by the Rank 0  MPI process.  Thus, all of the orthogonalization
functions(ao2orthoDen,ao2orthoFock,etc) need to be protected by ROOT_ONLY.

Added MPI unit tests for QN_SCF. Separated 4C SCF tests.

Changed CEDIIS switch to 0.05 from 0.1 to yield better convergence for
O2 unit tests. Before the O2 results for UHF could be chaotic because of
small changes in the d-orbitals.  This resulted in two possible
solutions when only changing the number of threads. Now, it is more
deterministic.

Cleaned up the computation of the maximum of orbital gradient in
Newton-Raphson SCF.

Added formDensity in SAD guess to make the density N-representable
before the Fock matrix build. Here, the natural orbitals of the density
are calculated first.

Updated the guess functions so that new orbitals are not generated to
preserve the guess=readDen.  Cleaned up NewtonRaphsonSCF object, and
separated the diagonal hessian approximation from the gradient.
Added OrthoAOMO functionality to orthogonalization.

Removed obsolete modifyorbitals/neoscf and added computation of 4c natural orbitals

Cleaned up NewtonRaphsonSCF header.

Modified SCF objects to satisfy comments from code reviewers.

1. The const attribute was added to all getter functions and printing
   functions
2. A more general interface to NewtonRaphsonSCF was implemented which
   got rid of the need to pass in nOcc/nC. Instead the clients tell
   the algorithm which orbitals are being rotated using a new data
   structure.
3. Two functions were moved out of the NewtonRaphsonSCF object and
   added to the CQLinAlg library. These include the SVDInverse used
   for computing L-SR1, and the MatExp function to compute the
   matrix exponential used to compute the unitary rotation from
   an anti-Hermitian matrix.
4. An alias template was defined in ModifyOrbitals for the major data
   structures that are passed between the SCF and the client (e.g.
   vector<shared_ptr<SquareMatrix<MatsT>>> -> VecShrdPtrMat). This
   makes the code much easier to read and hopefully code.
5. The MO's and eigenvalues are now passed by reference instead of
   by value.
      b0dbe94d
  37. 08 Feb, 2022 1 commit