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PT2 #26

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Commits on Jun 5, 2023

  1. Confirmed CASCI with Open-Shell (O2 Triplet), added guards around unt… 

    …ested code paths
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Commits on Jun 6, 2023

  1. Validated Open Shell CASSCF

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  2. Minor

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  3. Adding open-shell logic to ASCI

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Commits on Jun 7, 2023

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Commits on Jun 13, 2023

  1. Merge branch 'master' into feature/open_shell

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Commits on Aug 16, 2023

  1. Separate numerator / denominator in ASCI scores to allow for reuse in… 

    … PT2 calculation
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Commits on Aug 17, 2023

  1. Initial implementation of EN-PT2

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Commits on Aug 31, 2023

  1. PT2 works with MPI

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Commits on Sep 6, 2023

  1. Start generic wfn implementations

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Commits on Sep 7, 2023

  1. Generic Hamiltonian Generator

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  2. Refactor HamiltonianGenerator into Base + implementation to encapsula… 

    …te wfn-independent code
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Commits on Sep 8, 2023

  1. Refactor source locations for CAS(SCF) utilities

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  2. Generic ASCI contributions w/o constraints

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  3. First attempt at wfn-generic constraint code

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Commits on Sep 11, 2023

  1. Introduce wavefunction_traits, move most bitset-specific logic into t… 

    …emplate specialization
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  2. Work on generic constraints, added templates over constraint type

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Commits on Sep 13, 2023

  1. changed wfn_constraint -> alpha_constraint and made appropriate changes

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  2. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  3. Merge 0b82008 into c103c74

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  4. Committing license headers

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Commits on Sep 22, 2023

  1. Added serious unit tests for constraint generation code + misc consis… 

    …tency changes
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  2. Further generalizations of ASCI constraint code

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  3. More generalization of constraint code: removal of most bitset::flip … 

    …invocations
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Commits on Sep 25, 2023

  1. Merge branch 'feature/open_shell' into merge/open_shell

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  2. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  4. ASCI nominally works for open shells

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Commits on Oct 2, 2023

  1. Fix bugs in UINT128 interfaces

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  2. Fix bug in constraint search + pruning

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Commits on Oct 3, 2023

  1. Committing clang-format changes

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Commits on Oct 5, 2023

  1. Cleanup of bitset operations + UTs, extension of more functions to la… 

    …rger bitsets
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  2. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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Commits on Oct 10, 2023

  1. Added SortedDoubleLoop + required sparsexx functions and UTs, correct… 

    … but underperfoming
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Commits on Oct 12, 2023

  1. Fixed bug in COO -> CSR conversion when rows are empty, added UTs for… 

    … SortedDoubleLoop
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Commits on Oct 13, 2023

  1. Exploit Hamiltonian symmetry for diagonal blocks

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  2. Adding more print, found potential hang for large determinant counts … 

    …in PT2
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Commits on Oct 20, 2023

  1. Accelerate PT2 based on the assumption that the wave function is alph… 

    …a-sorted
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  2. Propagate PT2 improvements to ASCI search, refactor KEEP_LARGEST to u… 

    …se std::partition, cleanup of PT2 code
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  3. Print NPT2

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  4. Improve load balancer by passing beta degeneracy to constraint distri… 

    …butor
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Commits on Oct 30, 2023

  1. Refactor dist_constraint_gen into separate generation + distribution … 

    …functions, add MPI-RMA dynamic load balancer based on the NWChem-NXTVAL trick (HT @jeffhammond)
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  2. Committing clang-format changes

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  3. Various config fixes

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  4. Start TREXIO integration

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  5. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  6. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  7. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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Commits on Oct 31, 2023

  1. Enable MPI+OpenMP in PT2

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  2. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  4. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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Commits on Nov 2, 2023

  1. Add TREXIO interface + FCIDUMP converter. Integrated into Standalone … 

    …Driver
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  2. Add OpenMP to SortedDoubleLoop Hamiltonian Generation

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  3. Refactored NXTVAL functionality into a proper C++ type (global_atomic)

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Commits on Nov 3, 2023

  1. Minor cleanup

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  2. Merge d0809f7 into c103c74

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  3. Committing license headers

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  4. Add MPI+OpenMP (+NXTVAL) to ASCI search, lift some index restrictions… 

    … to allow for larger bitstrings
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Commits on Nov 6, 2023

  1. Add preallocation for thread insetion in ASCI search, misc print impr… 

    …ovements
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  2. Started TREXIO wfn IO, not fully tested

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Commits on Nov 7, 2023

  1. Misc QOL

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Commits on Nov 9, 2023

  1. Bump default bit width to 256 for current test cases

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  2. Committing clang-format changes

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  3. improve insertion performance in SortedDoubleLoop

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  4. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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  6. Added Olsen correction for Davidson

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  7. Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into fe… 

    …ature/pt2
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Commits on Nov 12, 2023

  1. Fix bug in COO -> CSR

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Commits on Nov 13, 2023

  1. Added OpenMP to constraint generation

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Commits on Nov 14, 2023

  1. adding safeguards to PT2 - avoid precomputation of orbital energies t… 

    …o save on memory
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  2. Expose additional PT2 options, refactor sort_and_accumulate, add coef… 

    …fs into append_xyz_contributions
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Commits on Nov 15, 2023

  1. Add big/small constraint seapration to PT2, accelerate case when alph… 

    …a string does not connect to a configuration
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  2. Added print to show % of wfn in core dets in ASCI search

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  3. Make NXTVAL + B/S configuration cutoff in PT2 configurable

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Commits on Nov 18, 2023

  1. Major fixes 

    (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
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Commits on Nov 20, 2023

  1. Add option to selectively force refinement of top constraints

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Commits on Nov 21, 2023

  1. Committing clang-format changes

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Commits on Nov 23, 2023

  1. Revert "Committing clang-format changes" 

    This reverts commit 05d6390.
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Commits on Dec 4, 2023

  1. Add pruning back to search

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Commits on Jul 15, 2024

  1. Add Hamiltonian output as an option

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