Pierre-Francois Loos
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e40af1b54e
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fix read of dipole integrals
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2025-03-25 14:54:23 +01:00 |
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Pierre-Francois Loos
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1e0ed28f67
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DIIS in parquet - working on it
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2025-03-25 10:31:17 +01:00 |
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86c42b7001
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ok with spin adaptation
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2025-03-24 23:24:59 +01:00 |
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e0fe498b51
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spin adaptation checked up to screened integrals, ie iteration 3
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2025-03-24 21:21:44 +01:00 |
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36685fcc73
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starting work on G Parquet
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2025-03-22 17:20:56 +01:00 |
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Pierre-Francois Loos
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45fc92b764
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time for GParquet
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2025-03-21 11:46:15 +01:00 |
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Pierre-Francois Loos
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ec676b7025
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convergence issue?
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2025-03-21 11:32:20 +01:00 |
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806343007a
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ok with build gamma
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2025-03-21 11:00:23 +01:00 |
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Pierre-Francois Loos
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5a8afe1739
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to be done -> rho vs Gam
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2025-03-21 10:04:17 +01:00 |
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Pierre-Francois Loos
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9b15b34e4a
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removing initial useless RPA
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2025-03-21 09:48:10 +01:00 |
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a0de15240f
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modifs in parquet for Antoine
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2025-03-20 22:29:07 +01:00 |
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4e7ce9dbb4
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update Parquet
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2025-03-20 16:27:04 +01:00 |
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4774ab082a
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documentation
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2025-03-17 15:20:21 +01:00 |
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5dce53b5df
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-03-17 14:57:18 +01:00 |
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14318a2178
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update on Parquet
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2025-03-17 14:56:56 +01:00 |
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07c2846e38
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comment unnecessary code
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2025-02-22 21:48:55 +01:00 |
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16321d98fc
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Update README.md
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2025-02-22 21:46:05 +01:00 |
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d80f1760d3
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Update README.md
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2025-02-22 21:45:34 +01:00 |
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10e8b9c885
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fix merge conflict
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2025-02-21 16:00:57 +01:00 |
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3207b3b583
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working on Parquet structure
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2025-02-21 15:59:50 +01:00 |
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3425e51a03
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Merge pull request #13 from marm314/master
HFB SCF
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2025-02-12 22:52:52 +01:00 |
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Mauricio Rodriguez-Mayorga
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8c9188fca0
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-02-12 22:48:11 +01:00 |
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Mauricio Rodriguez-Mayorga
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af8492cead
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Updated methods.default and options.default
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2025-02-12 22:46:56 +01:00 |
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810ab896d2
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Merge pull request #12 from marm314/master
HFB SCF
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2025-02-12 22:12:31 +01:00 |
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Mauricio Rodriguez-Mayorga
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acb50fe994
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Merge branch 'master' of github.com:pfloos/QuAcK
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2025-02-12 22:06:17 +01:00 |
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Mauricio Rodriguez-Mayorga
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bc56e7f88e
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eHF is intent_in
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2025-02-12 22:04:18 +01:00 |
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7488f0c845
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2025-02-10 20:16:09 +01:00 |
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a64848adbe
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update xyz file
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2025-02-10 20:10:23 +01:00 |
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Mauricio Rodriguez-Mayorga
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539009a05b
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Removed unused test
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2025-02-07 10:20:20 +01:00 |
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Mauricio Rodriguez-Mayorga
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799d44324f
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Solved RESTART reading bug
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2025-02-06 22:41:35 +01:00 |
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Mauricio Rodriguez-Mayorga
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1f8757afb6
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Fixed silly bug search chem_pot done N2
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2025-02-06 16:32:08 +01:00 |
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Mauricio Rodriguez-Mayorga
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de42425683
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Allow restart in HFB
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2025-02-06 14:52:12 +01:00 |
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Mauricio Rodriguez-Mayorga
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2b8c9c8bd2
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Allow HF chem_pot init
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2025-02-04 16:58:22 +01:00 |
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Mauricio Rodriguez-Mayorga
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502517b165
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Ignore calcs files
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2025-02-04 15:07:46 +01:00 |
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Mauricio Rodriguez-Mayorga
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c05631e1ba
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Incl sigma to change sign HFB
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2025-02-04 14:34:31 +01:00 |
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Mauricio Rodriguez-Mayorga
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b260a7a70d
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Incl DIIS method
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2025-02-04 14:02:08 +01:00 |
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Mauricio Rodriguez-Mayorga
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cad43b2e1b
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TODO DIIS AOs
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2025-02-04 00:43:47 +01:00 |
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Mauricio Rodriguez-Mayorga
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a75d5b27cf
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Move 1 space
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2025-02-03 17:30:13 +01:00 |
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Mauricio Rodriguez-Mayorga
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674ceb658c
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TODO DIIS Atomic
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2025-02-03 16:41:09 +01:00 |
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Mauricio Rodriguez-Mayorga
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a79bcd106b
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Doings DIIS MO basis...
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2025-02-03 14:37:29 +01:00 |
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Mauricio Rodriguez-Mayorga
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d07bcb4581
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5 point stencil derv N(mu)
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2025-02-03 13:38:17 +01:00 |
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Mauricio Rodriguez-Mayorga
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fa0981508e
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Solved 1 bug chem pot fix
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2025-01-30 22:27:59 +01:00 |
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Mauricio Rodriguez-Mayorga
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c1a10548d5
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Incl. printing function, TODO: DIIS
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2025-01-30 17:14:51 +01:00 |
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Mauricio Rodriguez-Mayorga
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8dbcd68920
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Remove unused MOM
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2025-01-30 16:54:12 +01:00 |
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Mauricio Rodriguez-Mayorga
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2744c97f2e
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TODO print output info add DIIS
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2025-01-30 16:05:29 +01:00 |
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Mauricio Rodriguez-Mayorga
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b69451ba38
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Corrected energy factor Eanom
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2025-01-30 15:51:59 +01:00 |
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Mauricio Rodriguez-Mayorga
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708964f277
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Works for HFB + Delta
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2025-01-30 15:17:29 +01:00 |
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Mauricio Rodriguez-Mayorga
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aa7f5e079a
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Incl FD distrib occ
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2025-01-30 13:45:05 +01:00 |
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Mauricio Rodriguez-Mayorga
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d0bdf0661e
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TODO FD occupancies and chem pot
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2025-01-29 23:03:54 +01:00 |
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Mauricio Rodriguez-Mayorga
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e105665f8e
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Apparently golden-search works HF
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2025-01-29 18:04:21 +01:00 |
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