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Enable non-Hermitian MR-LDSRG(2) #399

Merged
merged 21 commits into from
Aug 7, 2024
Merged

Enable non-Hermitian MR-LDSRG(2) #399

merged 21 commits into from
Aug 7, 2024

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brianz98
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@brianz98 brianz98 commented Aug 1, 2024

Description

Enable non-Hermitian MR-LDSRG(2), for both spin-integrated and spin-adapted versions.

Checklist

  • Added/updated tests of new features and included a reference output.ref file
  • Enable non-Hermitian for SI code (this is just by removing a previous restriction)
  • Enable non-Hermitian for SA code
  • Enable non-Hermitian for SO code
  • Documented new features in the manual
  • Ready to go!

@brianz98 brianz98 requested a review from fevangelista August 2, 2024 15:50
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Can we get @lcyyork's blessing on this PR?

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brianz98 commented Aug 2, 2024

Only DMRG tests are failing (need further investigation but unrelated to this PR). New tests all passing.

@brianz98 brianz98 requested a review from lcyyork August 2, 2024 21:01
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brianz98 commented Aug 5, 2024

Tests passing, ready to go. Non-Hermitian is enabled for all but three cases:

  • Sequential transformation
  • Quadratic commutator approximation
  • Reference relaxation

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brianz98 commented Aug 6, 2024

DMRG tests are now temporarily disabled due to github runners not playing well with them

@fevangelista fevangelista merged commit 757934d into main Aug 7, 2024
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@fevangelista fevangelista deleted the enable_nonherm branch August 7, 2024 14:19
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lcyyork commented Aug 11, 2024

Sorry for being late in the game. I would check if the results are correct or not by keeping the intermediate hamiltonian hermitian without adding it to the final DSRG hamiltonian.

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3 participants