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* Implementation naive algo * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Initial PR for chunking the external space (#53) * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Constraint based triplet excitations (#7) * Add constraint-based excitation functions (no testing yet) * small name change * now constrained excitation handles opposite spin ones as well; this is a starting point for tests * no way this is working first try? * first test passing * Minimal test added and passing * Constraint-based generation of connected dets from wf + new test * Now constraints working for beta electrons as well * black * black * changes * build fix attempt * attempt 2 * Update test_python.yml * update requirements.txt * Update test_python.yml * remove enumerate * Update test_python.yml * nathan PR (#9) * External chunk into clean (#61) * Implementation naive algo * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Initial PR for chunking the external space (#53) * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Constraint based triplet excitations (#7) * Add constraint-based excitation functions (no testing yet) * small name change * now constrained excitation handles opposite spin ones as well; this is a starting point for tests * no way this is working first try? * first test passing * Minimal test added and passing * Constraint-based generation of connected dets from wf + new test * Now constraints working for beta electrons as well * black * black * changes * build fix attempt * attempt 2 * Update test_python.yml * update requirements.txt * Update test_python.yml * remove enumerate * Update test_python.yml --------- Co-authored-by: Thomas Applencourt <[email protected]> * only master loads wave function and integrals (#62) * only master loads wave function and integrals * added # because it was missing --------- Co-authored-by: Thomas Applencourt <[email protected]> Co-authored-by: Nathan W Johnson <[email protected]> * New pt2 (#11) * remove useless decorator * added two electron parent class * Not all tests will pass (intdriven not implemented yet); detdriven on the fly pt2 is done * remove old tests for chunked connected space (no longer necessary since all pt2 done on the fly) * forgot to remove something * selection step modified to work with on the fly pt2 * remove leftover print statements * very naive integral driven on the fly pt2 * load balancing * Static load balancing, currently very slow. Optimize later * update comment * Integral-driven constraints for category C; before re-factoring * Integral-driven constrained PT2 done for category D * Category E singles, onto doubles * Integral-driven constraints done for PT2, all categories; onto re-formatting * doctest * Some comments to make integral-driven code more readable * load balanced constraints; need to test for multiple ranks still * remove print * commit before testing on other branch * commit * parallel working * merge nathan's changes (#10) * External chunk into clean (#61) * Implementation naive algo * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Initial PR for chunking the external space (#53) * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Constraint based triplet excitations (#7) * Add constraint-based excitation functions (no testing yet) * small name change * now constrained excitation handles opposite spin ones as well; this is a starting point for tests * no way this is working first try? * first test passing * Minimal test added and passing * Constraint-based generation of connected dets from wf + new test * Now constraints working for beta electrons as well * black * black * changes * build fix attempt * attempt 2 * Update test_python.yml * update requirements.txt * Update test_python.yml * remove enumerate * Update test_python.yml --------- Co-authored-by: Thomas Applencourt <[email protected]> * only master loads wave function and integrals (#62) * only master loads wave function and integrals * added # because it was missing * nathan PR (#9) * External chunk into clean (#61) * Implementation naive algo * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Initial PR for chunking the external space (#53) * pt2 selection now iterates over the full internal space and only a chunk of the connected. selection_step is now an mpi function * fixed doctest * for real this time * for real this time * some initial changes before adding parameter to chunk connected space by input size * spelling * doctest fix * Added functionality for user to specify the size of the working portion of the connected space * Local/global sorts seperate in the selection step + added few more tests * Changes from recent review * Constraint based triplet excitations (#7) * Add constraint-based excitation functions (no testing yet) * small name change * now constrained excitation handles opposite spin ones as well; this is a starting point for tests * no way this is working first try? * first test passing * Minimal test added and passing * Constraint-based generation of connected dets from wf + new test * Now constraints working for beta electrons as well * black * black * changes * build fix attempt * attempt 2 * Update test_python.yml * update requirements.txt * Update test_python.yml * remove enumerate * Update test_python.yml --------- Co-authored-by: Thomas Applencourt <[email protected]> * only master loads wave function and integrals (#62) * only master loads wave function and integrals * added # because it was missing --------- Co-authored-by: Thomas Applencourt <[email protected]> Co-authored-by: Nathan W Johnson <[email protected]> --------- Co-authored-by: Thomas Applencourt <[email protected]> Co-authored-by: Nathan W Johnson <[email protected]> * comments * before pr --------- Co-authored-by: Thomas Applencourt <[email protected]> Co-authored-by: Nathan W Johnson <[email protected]> * remove unittest * remove useless value * Flexible types (#12) * initial flexible typing * basic excitation drivers for tuple dets * fix build * move over constraint + phase drivers * mid re-factoring; commit before changing test files to new types * tests passing for tuple determinant * black * Excitation and phase classes fully moved to determinant * doctest * doctest * no more doctests please * Some re-factoring; generic methods moved to generic determinant class * black * Update test_python.yml Need 3.10 for .bit_count() * new io load_wf to handle bitstring representation * Overloaded spindet logical operations, Determinant NamedTuple class re=implemented to be more flexible * doctest + kwargs option for Determinant type * finish updating __new__() for Determinant * TIL about reverse operators * overloaded operators for bitstring type * re-factored types fully working for tuples * docs * io * first review * Phase changes (#13) Loopless phase algorithm. Now agnostic to spin determinant type * fix indexerror in selection * black after resolve merge conflict * comment * Some re-factoring + removal of dependency on tuple * batch drivers * batched operations --------- Co-authored-by: Thomas Applencourt <[email protected]> Co-authored-by: Nathan W Johnson <[email protected]>
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