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Density Screening Refactor Part 1: test_erisieve.py Rework #2547
Commits on Jun 10, 2022
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Add new computed_shells_per_iter_ variable, accesible in Python, to H…
…F wave functions
David Poole committedJun 10, 2022 Configuration menu - View commit details
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Rework density screening tests in test_erisieve.py
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Remove writing to bench.dat from DirectJK; will be removed from LinK …
…in the future
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Call JK::compute_shells() when LinK is used in DirectJK
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Clean up JK::computed_shells() warning output
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Move computed_shells_per_iter_ from HF to JK
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Remove computed_shells_per_iter_ from HF
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Update test_erisieve to work with JK.computed_shells_per_iter
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Make JK::computed_shells() protected member function
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Fix a couple of whitespace issues
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Rename computed_shells_ to num_computed_shells_
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Apply Zach's documentation suggestions from code review
Co-authored-by: Zach Glick <glickzachary@gmail.com>
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Update test_erisieve with code review suggestions
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Replace compare_values with compare in density erisieve tests
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