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ad0203c959
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added tc_keywords and three_body_ints
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2022-10-05 17:29:26 +02:00 |
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57e592870c
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added tc_bi_ortho
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2022-10-05 17:01:27 +02:00 |
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
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2022-10-05 00:05:22 +02:00 |
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eginer
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d09e3e7308
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minor modifs to merge
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2022-09-30 16:22:18 +02:00 |
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eginer
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49acd2e2bf
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merged with Abdallah
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2022-09-30 15:27:43 +02:00 |
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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Dev
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2022-09-29 14:35:01 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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09116900af
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lr ok
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2022-09-29 11:31:35 +02:00 |
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eginer
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8788e46049
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added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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AbdAmmar
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e1739ecd35
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dressing excited states: ok
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2022-09-09 10:22:59 +02:00 |
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AbdAmmar
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40cb9e6f35
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NEED dav ok
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2022-09-07 15:54:47 +02:00 |
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AbdAmmar
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4665357587
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dav_general NEED ok
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2022-09-07 15:38:07 +02:00 |
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AbdAmmar
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5ee1c1cb43
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dav_general NEED ok
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2022-09-07 15:37:39 +02:00 |
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AbdAmmar
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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +02:00 |
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8dc2e3f5ff
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Fixing tests
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2022-08-29 15:34:48 +02:00 |
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d7424f50df
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Fixing tests
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2022-08-29 15:32:36 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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121799148f
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Fixed Dsyev failed with CSF
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2022-08-29 15:21:10 +02:00 |
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eginer
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4f610a49d6
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Merge branch 'dev' into cleaning_dft
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2022-07-06 13:49:31 +02:00 |
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Abdallah Ammar
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d919d6ce7d
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forked v
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2022-07-05 01:17:43 +02:00 |
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eginer
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17d20c6880
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removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
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2022-06-30 18:02:04 +02:00 |
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eginer
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25201fc4be
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added Abdallah's non hermit davidson
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2022-06-29 17:46:27 +02:00 |
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eginer
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eb4d6f254f
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added Abdallah's non hermit davidson
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2022-06-29 17:44:04 +02:00 |
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f1a9a22399
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Improved truncate_wf
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2022-06-18 15:54:59 +02:00 |
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eginer
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d597033ef5
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2022-06-17 15:04:52 +02:00 |
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eginer
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a407d7e156
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added test_ueg_self_contained.irp.f
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2022-06-17 15:04:32 +02:00 |
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eginer
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e99e976c22
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added pbe_ueg_self_contained.irp.f
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2022-06-15 19:39:01 +02:00 |
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d11b7365cb
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Update itermax with CSF
continuous-integration/drone/push Build is failing
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2022-06-14 18:15:53 +02:00 |
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f093592124
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Update guess in CISD
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2022-06-14 18:10:32 +02:00 |
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31572fddc3
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Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
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2022-06-10 14:28:55 +02:00 |
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bc8a41fc6b
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Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
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2022-06-10 13:46:11 +02:00 |
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389db7b4cb
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Fixed max memory detection
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2022-06-10 12:11:08 +02:00 |
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cea413b00a
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3-point extrapolation in tests
continuous-integration/drone/push Build is failing
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2022-06-08 17:57:15 +02:00 |
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6861cea2ac
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Compiles with OCaml 4.13.1
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2022-06-08 11:08:53 +02:00 |
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60c0f6216a
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Update tests
continuous-integration/drone/push Build is failing
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2022-06-08 07:48:58 +02:00 |
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v1j4y
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e06ab2fd05
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Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
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2022-06-06 15:23:25 +02:00 |
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v1j4y
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9b8ee6dd2d
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Open-Shell CSF: Fix bug in build csftree.
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2022-06-06 14:08:34 +02:00 |
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v1j4y
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4ccaa8f695
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Open-Shell CSF: Fix bug in getbftodetfunction.
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2022-06-06 13:41:29 +02:00 |
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727815751c
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DGEMM four-index transformation
continuous-integration/drone/push Build is failing
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2022-05-25 19:35:53 +02:00 |
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a52a084f58
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Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
This reverts commit 6224e449ca.
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2022-05-25 13:35:45 +02:00 |
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ec39cad837
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cisd(q) only if n_elec >= 4
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2022-05-19 11:12:39 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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f4512851bf
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provder for Ha to eV
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2022-05-19 10:42:29 +02:00 |
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62dbf11942
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update au to eV
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2022-05-19 10:28:05 +02:00 |
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eda7ea7440
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Removed docker files
continuous-integration/drone/push Build is failing
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2022-05-16 13:48:23 +02:00 |
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