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74daac0dfb
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Fix trexio compilation bug
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2022-11-30 11:41:18 +01:00 |
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5aaf9b31ba
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-30 10:20:10 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0a0b266eb7
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Merge pull request #223 from Ydrnan/qp2_add
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Change coupling parameters ROHF
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2022-11-29 15:28:33 +01:00 |
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0b27f42c96
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Change coupling parameters ROHF
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2022-11-29 15:24:26 +01:00 |
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5576bb6ccd
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Fixed ProgressBar
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2022-11-29 12:06:24 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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7c52335c85
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Removed EZFIO-created files
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2022-11-23 12:24:54 +01:00 |
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d870cb7a87
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Merge branch 'dev' into good-dev-tc
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2022-11-23 12:24:18 +01:00 |
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9a7f4a4e57
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Updated gitignore in ocaml
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2022-11-23 12:23:00 +01:00 |
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febf89f301
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Restored ocaml changes present in dev
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2022-11-23 12:19:48 +01:00 |
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f2f82d3f0a
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-23 12:14:55 +01:00 |
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bec30cc258
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Fix radix sort
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2022-11-23 12:14:33 +01:00 |
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a810457eee
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Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
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2022-11-21 15:33:29 +01:00 |
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6ea05c8adc
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minor modifs for complicated cases in tc_scf
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2022-11-21 15:33:02 +01:00 |
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dddd409008
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Vectorizing integrals.
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2022-11-21 02:13:43 +01:00 |
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80b01d5947
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Vectorized int2_u2_j1b2
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2022-11-20 23:18:16 +01:00 |
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49cc53e919
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Fixed OpenMP
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2022-11-20 23:07:43 +01:00 |
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86b4ff44d9
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Vectorized int2_grad1u2_grad2u2_j1b2
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2022-11-20 22:50:14 +01:00 |
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768e1ac5d8
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Vectorizing integrals
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2022-11-20 22:29:58 +01:00 |
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76eeade4d5
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Vectorizing integrals
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2022-11-20 19:27:23 +01:00 |
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c1bdfe7e93
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Starting to transpose
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2022-11-20 17:23:07 +01:00 |
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23979d9112
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Added final_grid_points_transp
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2022-11-20 14:47:42 +01:00 |
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b2f79e2581
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Vectorizing numerical integrals
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2022-11-20 14:17:41 +01:00 |
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e3a91d7823
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-19 17:08:09 +01:00 |
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fb87d3f012
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added the 3body contribution in the energy for TCSCF
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2022-11-19 17:07:21 +01:00 |
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50057251a7
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Fixed type error in localization
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2022-11-19 16:44:04 +01:00 |
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5da97f2fbb
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Fixed merge
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2022-11-19 16:16:47 +01:00 |
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2798183c6d
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Removed labels in loc.f
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2022-11-19 16:16:04 +01:00 |
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8245c7b3f7
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Revert 63a74c8
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2022-11-19 15:47:04 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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780dfec88f
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Merge commit 'd387ee5' into good-dev-tc
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2022-11-19 15:05:59 +01:00 |
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d134cc8602
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gitignore
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2022-11-19 14:57:23 +01:00 |
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c1a5029de7
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Removed files which sould not be in git repo
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2022-11-19 14:55:37 +01:00 |
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63a74c8afa
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fix old fortran
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2022-11-19 14:50:54 +01:00 |
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23c0ccdd67
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implemented the new version of TC 3e fock operator
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2022-11-18 18:01:15 +01:00 |
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8bafde48ed
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fock_a_tot_3e_bi_orth_new work
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2022-11-18 17:54:33 +01:00 |
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c91b0b21fb
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fock_three_bi_ortho_new_new.irp.f is ok
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2022-11-17 19:14:25 +01:00 |
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20676f37e8
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it works
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2022-11-17 18:28:48 +01:00 |
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5825152f96
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improving
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2022-11-17 17:28:03 +01:00 |
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88050f2091
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rewritting things
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2022-11-17 17:13:58 +01:00 |
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d2c6aff47d
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first trial works
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2022-11-17 16:58:08 +01:00 |
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ba7ab7f8ee
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beginning to optimize the 3-e potential
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2022-11-17 16:46:58 +01:00 |
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21bbc6911c
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configure --help in message
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2022-11-11 09:09:51 +01:00 |
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6c41a9f07d
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threshold in new jastrow int
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2022-11-10 17:02:36 +01:00 |
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6fc63d7581
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Merge pull request #220 from Ydrnan/cleaning_loc
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Localization + trust region
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2022-11-10 10:04:59 +01:00 |
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a119d5943b
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option to use or not trust region + hessian
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2022-11-10 09:31:33 +01:00 |
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0f6572bde1
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mat to vec index
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2022-11-08 15:34:10 +01:00 |
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ebd0cf1d9a
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vec_to_mat_index
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2022-11-08 11:59:02 +01:00 |
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14841c5a6f
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remove debug
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2022-11-08 10:20:59 +01:00 |
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