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Support periodic supercell CCSD and add bisection based Aufbau #8

Merged
merged 19 commits into from
Dec 10, 2024
Merged

Support periodic supercell CCSD and add bisection based Aufbau #8

merged 19 commits into from
Dec 10, 2024

Commits on Feb 14, 2024

  1. DM gradient for non-hermitain case

    @basilib
    basilib committed Feb 14, 2024
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Commits on Jul 25, 2024

  1. Merge branch 'ccsd_lmatvec' into chempot_biorth_fix

    @basilib
    basilib committed Jul 25, 2024
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Commits on Sep 17, 2024

  1. Update CCSD expressions for PBC

    @basilib
    basilib committed Sep 17, 2024
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  2. Fast Aufbau

    @basilib
    basilib committed Sep 17, 2024
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  3. Use pyscf lib einsum for moment

    @basilib
    basilib committed Sep 17, 2024
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  4. Add AufbauPrincipleBisect to __init__.py

    @basilib
    basilib committed Sep 17, 2024
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  5. Revert "DM gradient for non-hermitain case" 

    This reverts commit d60e1b7.
    @basilib
    basilib committed Sep 17, 2024
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  6. Add tests for AufbauPrincipleBisect

    @basilib
    basilib committed Sep 17, 2024
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Commits on Sep 18, 2024

  1. Add debug print

    @basilib
    basilib committed Sep 18, 2024
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Commits on Nov 3, 2024

  1. Clean up

    @basilib
    basilib committed Nov 3, 2024
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  2. Linter

    @basilib
    basilib committed Nov 3, 2024
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  3. More linting

    @basilib
    basilib committed Nov 3, 2024
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  4. Merge branch 'master' into egf

    @basilib
    basilib authored Nov 3, 2024
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Commits on Dec 9, 2024

  1. Update tests/solvers/test_aufbau.py 

    Co-authored-by: Oliver Backhouse <[email protected]>
    @basilib @obackhouse
    basilib and obackhouse authored Dec 9, 2024
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  2. Update tests/solvers/test_aufbau.py 

    Co-authored-by: Oliver Backhouse <[email protected]>
    @basilib @obackhouse
    basilib and obackhouse authored Dec 9, 2024
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  3. Update tests/solvers/test_aufbau.py 

    Co-authored-by: Oliver Backhouse <[email protected]>
    @basilib @obackhouse
    basilib and obackhouse authored Dec 9, 2024
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Commits on Dec 10, 2024

  1. Revert ncheb in example

    @basilib
    basilib committed Dec 10, 2024
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  2. Some formatting changes

    @basilib
    basilib committed Dec 10, 2024
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  3. More formatting

    @basilib
    basilib committed Dec 10, 2024
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