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Integral / cumulant export APIs#429

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brianz98 wants to merge 58 commits intomainevangelistalab/forte:mainfrom eom-dsrgevangelistalab/forte:eom-dsrgCopy head branch name to clipboard

+4,347-44

Commits

Commits on Mar 5, 2024

• First commit.

  shuhangli98

  committed
  4bb7465

• Waiting for spin-adaptation.

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  4f3f31f

• Waiting for Spin-adaptation.

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  5967d57

Commits on Mar 15, 2024

• First ionization. Spin orbital

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  f915f40

Commits on Mar 18, 2024

• Spin-integration. No Cu3.

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  3ad7579

Commits on Mar 20, 2024

• Something wrong.

  shuhangli98

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  41f5ec9

Commits on Apr 1, 2024

• Wicked contraction. Spin-orbital.

  shuhangli98

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  0436c52

Commits on Apr 2, 2024

• A fast spin-orbital Hbar construction algorithm based on Wick&d.

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  fee7bbd

Commits on Apr 24, 2024

• Save.

  shuhangli98

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  afda9ec

Commits on May 14, 2024

• Full effective Hamiltonian.

  shuhangli98

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  b445a9a

• Save.

  shuhangli98

  committed
  973af44

Commits on May 24, 2024

• Full hbar for spin orbital DSRG.

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  a38b37d

• spin orbital rdms

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  50386f1

• a small bug

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  6b32d28

Commits on Jun 7, 2024

• Spin-integrated RDMs.

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  committed
  eb09c97

Commits on Jun 21, 2024

• Merge branch 'main' of https://github.com/evangelistalab/forte into eom-dsrg

  shuhangli98

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  384ba3f

• Clean-up.

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  8a50b27

• add options

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  29b8b00

Commits on Jun 25, 2024

• save

  shuhangli98

  committed
  ec3a22b

Commits on Jun 29, 2024

• merge

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  committed
  b3b2c0f

Commits on Aug 29, 2024

• update from the local

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  58c8a6f

Commits on Sep 9, 2024

• dp1

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  bda82dc

Commits on Sep 11, 2024

• WIP 4rdm

  brianz98

  committed
  2b9049c

Commits on Sep 12, 2024

• able to compile

  shuhangli98

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  377bb35

Commits on Sep 13, 2024

• Looks good, I think.

  shuhangli98

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• Tests pass

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  d7c51d9

Commits on Sep 15, 2024

• test rdms

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• save from local

  shuhangli98

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  7af699c

Commits on Sep 17, 2024

• Fix compile issues

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  e77cb25

• Merge branch 'main' into rdm4

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  094e4d0

• Add to_double's

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  7780d65

• Working 4rdm test

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  4336ec6

Commits on Sep 20, 2024

• Review response 1

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  f5ea32d

• oops

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  6b6a24d

Commits on Sep 21, 2024

• 4-cumulant

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• Merge branch 'main' into rdm4

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  483039b

• 4-cumulant

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• Various additions to rdm base class

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  40a5fdc

Commits on Oct 3, 2024

• save

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  cef3c21

• merge rdm4 to eom-dsrg

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  24da599

Commits on Oct 8, 2024

• print

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Commits on Oct 10, 2024

• an inefficient way

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  6fe621f

Commits on Nov 1, 2024

• save

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  718780b

Commits on Nov 6, 2024

• with ref_relax

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Commits on Nov 12, 2024

• ref_relax

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  11eb4dd

Commits on Nov 15, 2024

• Merge main into eom-dsrg

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  ee285f8

• Export SA-MRDSRG ints

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  426cc7b

• Degno full for SI

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  bb89c72

• Roll back changes made to semicanonicalize

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  d878f0d

Commits on Dec 3, 2024

• Re enable spinorbital

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• Re-enable SO cumulants

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  bfc5ff5

• Export scalar energy for de gno

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  eb2c3f8

Commits on Dec 5, 2024

• Mbar option

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  50ba434

Commits on Dec 9, 2024

• override compute_Heff_full

  shuhangli98

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  8d6de79

Commits on Dec 10, 2024

• update_Hbar WIP

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  committed
  e35bf56

Commits on Dec 11, 2024

• Correct relaxed GNO Hbar

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  6647a5a

• skip unrelaxed dipole calculation

  shuhangli98

  committed
  01c9a53

Commits on Dec 17, 2024

• fix spin-orbital rdms and prepare_forte_object

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  committed
  788d594