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Density Screening Refactor Part 1: test_erisieve.py Rework #2547

Merged
merged 19 commits into from
Jun 10, 2022
Merged

Density Screening Refactor Part 1: test_erisieve.py Rework #2547

merged 19 commits into from
Jun 10, 2022

Commits on Jun 10, 2022

  1. Add new computed_shells_per_iter_ variable, accesible in Python, to H… 

    …F wave functions
    David Poole committed Jun 10, 2022
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  2. Rework density screening tests in test_erisieve.py

    David Poole committed Jun 10, 2022
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  3. Remove writing to bench.dat from DirectJK; will be removed from LinK … 

    …in the future
    David Poole committed Jun 10, 2022
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  4. Call JK::compute_shells() when LinK is used in DirectJK

    David Poole committed Jun 10, 2022
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  5. Clean up JK::computed_shells() warning output

    David Poole committed Jun 10, 2022
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  6. Clean up documentation some

    David Poole committed Jun 10, 2022
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  7. Clean up docs some more

    David Poole committed Jun 10, 2022
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  8. Move computed_shells_per_iter_ from HF to JK

    David Poole committed Jun 10, 2022
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  9. Remove computed_shells_per_iter_ from HF

    David Poole committed Jun 10, 2022
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  10. Update test_erisieve to work with JK.computed_shells_per_iter

    David Poole committed Jun 10, 2022
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  11. Slight cleanup of docs

    David Poole committed Jun 10, 2022
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  12. Fix typo in export_fock.cc

    David Poole committed Jun 10, 2022
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  13. Make JK::computed_shells() protected member function

    David Poole committed Jun 10, 2022
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  14. Get rid of extraneous spaces

    David Poole committed Jun 10, 2022
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  15. Fix a couple of whitespace issues

    David Poole committed Jun 10, 2022
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  16. Rename computed_shells_ to num_computed_shells_

    David Poole committed Jun 10, 2022
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  17. Apply Zach's documentation suggestions from code review 

    Co-authored-by: Zach Glick <glickzachary@gmail.com>
    @zachglick
    David Poole and zachglick authored Jun 10, 2022
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  18. Update test_erisieve with code review suggestions

    David Poole committed Jun 10, 2022
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  19. Replace compare_values with compare in density erisieve tests

    David Poole committed Jun 10, 2022
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