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PT2 #26

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Adds Epstien-Nesbet PT2 as detailed in the ASCI-PT2 paper.

@wavefunction91 wavefunction91 requested a review from ntubman August 17, 2023 00:44
David Williams-Young and others added 13 commits August 31, 2023 10:03
PT2 works with MPI
b17a823
Start generic wfn implementations
7a4097e
Generic Hamiltonian Generator
5e0ab33
Refactor HamiltonianGenerator into Base + implementation to encapsula…
c9579eb 
…te wfn-independent code
Refactor source locations for CAS(SCF) utilities
979b1b0
Generic ASCI contributions w/o constraints
bc4ed60
First attempt at wfn-generic constraint code
e17fc9d
Introduce wavefunction_traits, move most bitset-specific logic into t…
e80b9d2 
…emplate specialization
Work on generic constraints, added templates over constraint type
3bbd61b
changed wfn_constraint -> alpha_constraint and made appropriate changes
e224338
Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe…
0b82008 
…ature/pt2
@wavefunction91
Merge 0b82008 into c103c74
e8782cc
Committing license headers
29e8fc8
David Williams-Young and others added 21 commits November 3, 2023 15:47
Add MPI+OpenMP (+NXTVAL) to ASCI search, lift some index restrictions…
6521725 
… to allow for larger bitstrings
Add preallocation for thread insetion in ASCI search, misc print impr…
a9a0208 
…ovements
Started TREXIO wfn IO, not fully tested
f249eee
Committing clang-format changes
b6f9e54
Misc QOL
9109b59
Bump default bit width to 256 for current test cases
ef9ad88
Committing clang-format changes
82285a2
improve insertion performance in SortedDoubleLoop
105b973
Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe…
f6a2270 
…ature/pt2
Committing clang-format changes
3e586dc
Added Olsen correction for Davidson
7514991
Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe…
da4030b 
…ature/pt2
Fix bug in COO -> CSR
ee037ac
Added OpenMP to constraint generation
139e789
adding safeguards to PT2 - avoid precomputation of orbital energies t…
17e9265 
…o save on memory
Expose additional PT2 options, refactor sort_and_accumulate, add coef…
d868a9e 
…fs into append_xyz_contributions
Add big/small constraint seapration to PT2, accelerate case when alph…
fc5acc4 
…a string does not connect to a configuration
Added print to show % of wfn in core dets in ASCI search
8d6fd71
Make NXTVAL + B/S configuration cutoff in PT2 configurable
d7c0d6a
Major fixes
9f409f7 
(1) Made contraint generation MPI parallel and fixed initial (n_min) constraint recursion
(2) Made index precomputation optional (reduce memory footprint)
(3) Made PT2 print more configurable
Add option to selectively force refinement of top constraints
fe6948b
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@ntubman ntubman Awaiting requested review from ntubman

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