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L-PDFT Nuclear Gradients #43

Merged
merged 63 commits into from
Mar 26, 2024
Merged

L-PDFT Nuclear Gradients #43

merged 63 commits into from
Mar 26, 2024

Commits on Sep 18, 2023

  1. add lpdft grad

    @matthew-hennefarth
    matthew-hennefarth committed Sep 18, 2023
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  2. Merge branch 'lpdft-grad' of github.com:matthew-hennefarth/pyscf-forg… 

    …e into lpdft-grad
    @matthew-hennefarth
    matthew-hennefarth committed Sep 18, 2023
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  3. some basic skeleton stuff

    @matthew-hennefarth
    matthew-hennefarth committed Sep 18, 2023
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  4. modify lpdft to cache CI vectors etc and grad/mcpdft for gfock sym build

    @matthew-hennefarth
    matthew-hennefarth committed Sep 18, 2023
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  5. might have get_wfn_response completed

    @matthew-hennefarth
    matthew-hennefarth committed Sep 18, 2023
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Commits on Sep 19, 2023

  1. fixed? maybe the get_ci_adiabats finally?

    @matthew-hennefarth
    matthew-hennefarth committed Sep 19, 2023
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  2. added some tests for wfn_response, not getting correct CI terms I kno… 

    …w since they are not zero for fully variational case..
    @matthew-hennefarth
    matthew-hennefarth committed Sep 19, 2023
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Commits on Sep 27, 2023

  1. fixed CI projection issue

    @matthew-hennefarth
    matthew-hennefarth committed Sep 27, 2023
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  2. won't try and test wfn_response...moving on to ham_response

    @matthew-hennefarth
    matthew-hennefarth committed Sep 27, 2023
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Commits on Sep 29, 2023

  1. need to add the EX component to derivative I think

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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  2. got to evaluating eot, vot, and fot

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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  3. need to fix vot contraction

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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  4. moved xc_response to function

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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  5. might have everything????

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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  6. trying to test h2 with no parameters

    @matthew-hennefarth
    matthew-hennefarth committed Sep 29, 2023
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Commits on Oct 3, 2023

  1. fix coulomb and weight derivaive contribution

    @matthew-hennefarth
    matthew-hennefarth committed Oct 3, 2023
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  2. agggggg off by a little

    @matthew-hennefarth
    matthew-hennefarth committed Oct 3, 2023
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Commits on Oct 4, 2023

  1. maybe progress made?

    @matthew-hennefarth
    matthew-hennefarth committed Oct 4, 2023
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Commits on Oct 5, 2023

  1. IT WORKS!!!!! 

    Signed-off-by: Matthew Hennefarth <matthew.hennefarth@gmail.com>
    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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  2. error with core orbitals or something

    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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  3. merge

    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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  4. add h2 sto3g test

    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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  5. adding tests

    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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  6. test but also fix lpdft log printing

    @matthew-hennefarth
    matthew-hennefarth committed Oct 5, 2023
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Commits on Oct 6, 2023

  1. maybe some printing, but still have CI issues for lagrange...

    @matthew-hennefarth
    matthew-hennefarth committed Oct 6, 2023
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  2. no update, just checking tests

    @matthew-hennefarth
    matthew-hennefarth committed Oct 6, 2023
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  3. confused still

    @matthew-hennefarth
    matthew-hennefarth committed Oct 6, 2023
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Commits on Oct 7, 2023

  1. might hvae fixed itgit status

    @matthew-hennefarth
    matthew-hennefarth committed Oct 7, 2023
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Commits on Oct 8, 2023

  1. add tests

    @matthew-hennefarth
    matthew-hennefarth committed Oct 8, 2023
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  2. remove df test and uncomment slow stuff

    @matthew-hennefarth
    matthew-hennefarth committed Oct 8, 2023
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Commits on Oct 9, 2023

  1. add git tag info for tests

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  2. add scanner test

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  3. add some details for multi_state_mix...but leaving for now..

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  4. add doc strings to some functions

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  5. fix lint

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  6. fix lint

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  7. fix lint

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  8. remove print from test

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  9. fix np warning

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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  10. try and fix test

    @matthew-hennefarth
    matthew-hennefarth committed Oct 9, 2023
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Commits on Oct 10, 2023

  1. clean imports for lpdft

    @matthew-hennefarth
    matthew-hennefarth committed Oct 10, 2023
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Commits on Oct 13, 2023

  1. explicitily add _e_states

    @matthew-hennefarth
    matthew-hennefarth committed Oct 13, 2023
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  2. Merge branch 'lpdft-grad' of github.com:matthew-hennefarth/pyscf-forg… 

    …e into lpdft-grad
    @matthew-hennefarth
    matthew-hennefarth committed Oct 13, 2023
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Commits on Oct 16, 2023

  1. update lpdft grad test, add mo hhe

    @matthew-hennefarth
    matthew-hennefarth committed Oct 16, 2023
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  2. add hhe ci only

    @matthew-hennefarth
    matthew-hennefarth committed Oct 16, 2023
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  3. add final test for hhe

    @matthew-hennefarth
    matthew-hennefarth committed Oct 16, 2023
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Commits on Oct 17, 2023

  1. add lih ci only

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  2. modify a comment...

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  3. fixed for mo?

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  4. add all lda tests

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  5. add ftpbe test

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  6. slight improvement, but think I can do better

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  7. made it faster finally

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  8. fix lint

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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  9. add pdft_feff test for delta

    @matthew-hennefarth
    matthew-hennefarth committed Oct 17, 2023
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Commits on Nov 4, 2023

  1. add examples

    @matthew-hennefarth
    matthew-hennefarth committed Nov 4, 2023
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Commits on Jan 26, 2024

  1. update readme

    @matthew-hennefarth
    matthew-hennefarth committed Jan 26, 2024
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  2. Merge branch 'master' into lpdft-grad

    @matthew-hennefarth
    matthew-hennefarth authored Jan 26, 2024
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  3. update to include slow tests

    @matthew-hennefarth
    matthew-hennefarth committed Jan 26, 2024
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Commits on Jan 29, 2024

  1. add space

    @matthew-hennefarth
    matthew-hennefarth committed Jan 29, 2024
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  2. remove space

    @matthew-hennefarth
    matthew-hennefarth committed Jan 29, 2024
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Commits on Mar 15, 2024

  1. add lpdft doi

    @matthew-hennefarth
    matthew-hennefarth committed Mar 15, 2024
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  2. Merge branch 'master' into lpdft-grad

    @matthew-hennefarth
    matthew-hennefarth authored Mar 15, 2024
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