Code

PT2#26

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wavefunction91 wants to merge 88 commits intomasterwavefunction91/MACIS:masterfrom feature/pt2wavefunction91/MACIS:feature/pt2Copy head branch name to clipboard

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Commits

Commits on Jun 5, 2023

• Confirmed CASCI with Open-Shell (O2 Triplet), added guards around untested code paths

  

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• Committing clang-format changes

  

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Commits on Jun 6, 2023

• Validated Open Shell CASSCF

  

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• Minor

  

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• Adding open-shell logic to ASCI

  

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Commits on Jun 7, 2023

• Committing clang-format changes

  

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Commits on Jun 13, 2023

• Merge branch 'master' into feature/open_shell

  

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Commits on Aug 16, 2023

• Separate numerator / denominator in ASCI scores to allow for reuse in PT2 calculation

  

  David Williams-Young

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Commits on Aug 17, 2023

• Initial implementation of EN-PT2

  

  David Williams-Young

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• Committing clang-format changes

  

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Commits on Aug 31, 2023

• PT2 works with MPI

  

  David Williams-Young

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Commits on Sep 6, 2023

• Start generic wfn implementations

  

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Commits on Sep 7, 2023

• Generic Hamiltonian Generator

  

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• Refactor HamiltonianGenerator into Base + implementation to encapsulate wfn-independent code

  

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Commits on Sep 8, 2023

• Refactor source locations for CAS(SCF) utilities

  

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• Generic ASCI contributions w/o constraints

  

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• First attempt at wfn-generic constraint code

  

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Commits on Sep 11, 2023

• Introduce wavefunction_traits, move most bitset-specific logic into template specialization

  

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• Work on generic constraints, added templates over constraint type

  

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Commits on Sep 13, 2023

• changed wfn_constraint -> alpha_constraint and made appropriate changes

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Merge 0b82008 into c103c74

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• Committing license headers

  

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Commits on Sep 22, 2023

• Added serious unit tests for constraint generation code + misc consistency changes

  

  David Williams-Young

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• Further generalizations of ASCI constraint code

  

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• More generalization of constraint code: removal of most bitset::flip invocations

  

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Commits on Sep 25, 2023

• Merge branch 'feature/open_shell' into merge/open_shell

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Committing clang-format changes

  

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• ASCI nominally works for open shells

  

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Commits on Oct 2, 2023

• Fix bugs in UINT128 interfaces

  

  David Williams-Young

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• Fix bug in constraint search + pruning

  

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Commits on Oct 3, 2023

• Committing clang-format changes

  

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Commits on Oct 5, 2023

• Cleanup of bitset operations + UTs, extension of more functions to larger bitsets

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Committing clang-format changes

  

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Commits on Oct 10, 2023

• Added SortedDoubleLoop + required sparsexx functions and UTs, correct but underperfoming

  

  David Williams-Young

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Commits on Oct 12, 2023

• Fixed bug in COO -> CSR conversion when rows are empty, added UTs for SortedDoubleLoop

  

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Commits on Oct 13, 2023

• Exploit Hamiltonian symmetry for diagonal blocks

  

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• Adding more print, found potential hang for large determinant counts in PT2

  

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Commits on Oct 20, 2023

• Accelerate PT2 based on the assumption that the wave function is alpha-sorted

  

  David Williams-Young

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• Propagate PT2 improvements to ASCI search, refactor KEEP_LARGEST to use std::partition, cleanup of PT2 code

  

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• Print NPT2

  

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• Improve load balancer by passing beta degeneracy to constraint distributor

  

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Commits on Oct 30, 2023

• 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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• Committing clang-format changes

  

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• Various config fixes

  

  David Williams-Young

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• Start TREXIO integration

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Committing clang-format changes

  

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Commits on Oct 31, 2023

• Enable MPI+OpenMP in PT2

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Committing clang-format changes

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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Commits on Nov 2, 2023

• Add TREXIO interface + FCIDUMP converter. Integrated into Standalone Driver

  

  David Williams-Young

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• Add OpenMP to SortedDoubleLoop Hamiltonian Generation

  

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

  

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Commits on Nov 3, 2023

• Minor cleanup

  

  David Williams-Young

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• Merge d0809f7 into c103c74

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• Committing license headers

  

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• 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

• Add preallocation for thread insetion in ASCI search, misc print improvements

  

  David Williams-Young

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• Started TREXIO wfn IO, not fully tested

  

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• Committing clang-format changes

  

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Commits on Nov 7, 2023

• Misc QOL

  

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Commits on Nov 9, 2023

• Bump default bit width to 256 for current test cases

  

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• Committing clang-format changes

  

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• improve insertion performance in SortedDoubleLoop

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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• Committing clang-format changes

  

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• Added Olsen correction for Davidson

  

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• Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

  

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Commits on Nov 12, 2023

• Fix bug in COO -> CSR

  

  David Williams-Young

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Commits on Nov 13, 2023

• Added OpenMP to constraint generation

  

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Commits on Nov 14, 2023

• adding safeguards to PT2 - avoid precomputation of orbital energies to save on memory

  

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• Expose additional PT2 options, refactor sort_and_accumulate, add coeffs into append_xyz_contributions

  

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Commits on Nov 15, 2023

• Add big/small constraint seapration to PT2, accelerate case when alpha string does not connect to a configuration

  

  David Williams-Young

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• Added print to show % of wfn in core dets in ASCI search

  

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• Make NXTVAL + B/S configuration cutoff in PT2 configurable

  

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Commits on Nov 18, 2023

• Major fixes

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Commits on Nov 20, 2023

• Add option to selectively force refinement of top constraints

  

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Commits on Nov 21, 2023

• Committing clang-format changes

  

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Commits on Nov 23, 2023

• Revert "Committing clang-format changes"

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Commits on Dec 4, 2023

• Add pruning back to search

  

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• Committing clang-format changes

  

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Commits on Jul 15, 2024

• Add Hamiltonian output as an option

  

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