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k-space TDA #9

Merged
merged 69 commits into from
Aug 22, 2023
Merged

k-space TDA #9

merged 69 commits into from
Aug 22, 2023

Commits on May 4, 2023

  1. Adds DF object

    @obackhouse
    obackhouse committed May 4, 2023
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Commits on May 9, 2023

  1. Start on k-space implementation

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    obackhouse committed May 9, 2023
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Commits on Jul 13, 2023

  1. Merge branch 'main' into pbc

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    obackhouse committed Jul 13, 2023
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  2. Merge branch 'main' into pbc

    @obackhouse
    obackhouse committed Jul 13, 2023
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Commits on Jul 15, 2023

  1. Some progress

    @obackhouse
    obackhouse committed Jul 15, 2023
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Commits on Jul 31, 2023

  1. Deprecates vhf_df

    @obackhouse
    obackhouse committed Jul 31, 2023
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Commits on Aug 1, 2023

  1. Implements kTDA

    @obackhouse
    obackhouse committed Aug 1, 2023
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  2. Adds KGW tests

    @obackhouse
    obackhouse committed Aug 1, 2023
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  3. Linting

    @obackhouse
    obackhouse committed Aug 1, 2023
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  4. Remove some TODOs

    @obackhouse
    obackhouse committed Aug 1, 2023
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Commits on Aug 2, 2023

  1. Start on interpolation (broken)

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    obackhouse committed Aug 2, 2023
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  2. More interpolation progress

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    obackhouse committed Aug 2, 2023
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Commits on Aug 3, 2023

  1. Adds Fock matrix functions for PBC

    @obackhouse
    obackhouse committed Aug 3, 2023
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  2. PBC fock loop working

    @obackhouse
    obackhouse committed Aug 3, 2023
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  3. More fixes

    @obackhouse
    obackhouse committed Aug 3, 2023
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  4. Merge conflicts

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    obackhouse committed Aug 3, 2023
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Commits on Aug 4, 2023

  1. Small changes

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    obackhouse committed Aug 4, 2023
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  2. Adds Integral class for pbc

    @obackhouse
    obackhouse committed Aug 4, 2023
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Commits on Aug 7, 2023

  1. Merge conflicts

    @obackhouse
    obackhouse committed Aug 7, 2023
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  2. Updates for new Integrals formats

    @obackhouse
    obackhouse committed Aug 7, 2023
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  3. Linting

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    obackhouse committed Aug 7, 2023
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  4. Merge conflicts

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    obackhouse committed Aug 7, 2023
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  5. Testing

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    obackhouse committed Aug 7, 2023
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  6. Fock changes

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    obackhouse committed Aug 7, 2023
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Commits on Aug 10, 2023

  1. Working PBC Fock loop

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    obackhouse committed Aug 10, 2023
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  2. Linting

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    obackhouse committed Aug 10, 2023
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  3. Fixes compression for pbc

    @obackhouse
    obackhouse committed Aug 10, 2023
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Commits on Aug 11, 2023

  1. Fix wrong file change

    @obackhouse
    obackhouse committed Aug 11, 2023
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Commits on Aug 14, 2023

  1. Conjugation fixes

    @obackhouse
    obackhouse committed Aug 14, 2023
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  2. Allow _moment_error with no prev moments

    @obackhouse
    obackhouse committed Aug 14, 2023
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  3. Allow compression=None

    @obackhouse
    obackhouse committed Aug 14, 2023
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  4. Allow compression=None

    @obackhouse
    obackhouse committed Aug 14, 2023
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  5. Change default compression for pbc

    @obackhouse
    obackhouse committed Aug 14, 2023
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  6. Disable compression test

    @obackhouse
    obackhouse committed Aug 14, 2023
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  7. Adds evKGW

    @obackhouse
    obackhouse committed Aug 14, 2023
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  8. Forgot a file

    @obackhouse
    obackhouse committed Aug 14, 2023
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  9. Change qsGW to return full GF, QP energies can be obtained via qsGW.q… 

    …p_energy property
    @obackhouse
    obackhouse committed Aug 14, 2023
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  10. Improve inheritence of kernels

    @obackhouse
    obackhouse committed Aug 14, 2023
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Commits on Aug 15, 2023

  1. Adds missing evKGW tests

    @obackhouse
    obackhouse committed Aug 15, 2023
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  2. Adds qsKGW - tests failing

    @obackhouse
    obackhouse committed Aug 15, 2023
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  3. Adds scKGW

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    obackhouse committed Aug 15, 2023
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  4. Trying to fix qsKGW

    @obackhouse
    obackhouse committed Aug 15, 2023
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Commits on Aug 16, 2023

  1. Change kpts loop signature

    @obackhouse
    obackhouse committed Aug 16, 2023
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  2. Linting

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    obackhouse committed Aug 16, 2023
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  3. Maybe fixes qsKGW

    @obackhouse
    obackhouse committed Aug 16, 2023
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  4. Test flake

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    obackhouse committed Aug 16, 2023
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  5. Last try

    @obackhouse
    obackhouse committed Aug 16, 2023
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Commits on Aug 17, 2023

  1. MPI parallelism for pbc

    @obackhouse
    obackhouse committed Aug 17, 2023
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  2. Try larger eta for SRG test

    @obackhouse
    obackhouse committed Aug 17, 2023
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  3. Actually maybe it is just flaky lol

    @obackhouse
    obackhouse committed Aug 17, 2023
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  4. How about now

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    obackhouse committed Aug 17, 2023
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  5. Revert "How about now" 

    This reverts commit c03949b.
    @obackhouse
    obackhouse committed Aug 17, 2023
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Commits on Aug 18, 2023

  1. Try different moment order

    @obackhouse
    obackhouse committed Aug 18, 2023
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  2. SRG symmetry

    @obackhouse
    obackhouse committed Aug 18, 2023
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  3. Tests on python3.11

    @obackhouse
    obackhouse committed Aug 18, 2023
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  4. Change test value - fails on zombie

    @obackhouse
    obackhouse committed Aug 18, 2023
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  5. Adds pbc example

    @obackhouse
    obackhouse committed Aug 18, 2023
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  6. Remove debug print

    @obackhouse
    obackhouse committed Aug 18, 2023
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  7. Improves interpolation interface, adds example

    @obackhouse
    obackhouse committed Aug 18, 2023
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  8. Add ewald term to K

    @obackhouse
    obackhouse committed Aug 18, 2023
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  9. Merge conflicts

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    obackhouse committed Aug 18, 2023
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  10. Separate moment convolution to own function

    @obackhouse
    obackhouse committed Aug 18, 2023
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Commits on Aug 20, 2023

  1. Working on finite size corrections

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    obackhouse committed Aug 20, 2023
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Commits on Aug 21, 2023

  1. Make sure _opts are properly inherited

    @obackhouse
    obackhouse committed Aug 21, 2023
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  2. Linting

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    obackhouse committed Aug 21, 2023
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  3. Force hermiticity? has to be wrong

    @obackhouse
    obackhouse committed Aug 21, 2023
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Commits on Aug 22, 2023

  1. Enable compression test

    @obackhouse
    obackhouse committed Aug 22, 2023
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  2. Remove print

    @obackhouse
    obackhouse committed Aug 22, 2023
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  3. Clarify qsGW energy attribute difference in example

    @obackhouse
    obackhouse committed Aug 22, 2023
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