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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1571 Commits

Author SHA1 Message Date
0f1f5a8cdd Merging with master 2022-11-29 11:54:12 +01:00
7c52335c85 Removed EZFIO-created files 2022-11-23 12:24:54 +01:00
d870cb7a87 Merge branch 'dev' into good-dev-tc 2022-11-23 12:24:18 +01:00
9a7f4a4e57 Updated gitignore in ocaml 2022-11-23 12:23:00 +01:00
febf89f301 Restored ocaml changes present in dev 2022-11-23 12:19:48 +01:00
f2f82d3f0a Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc 2022-11-23 12:14:55 +01:00
bec30cc258 Fix radix sort 2022-11-23 12:14:33 +01:00
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a810457eee Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc 2022-11-21 15:33:29 +01:00
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6ea05c8adc minor modifs for complicated cases in tc_scf 2022-11-21 15:33:02 +01:00
dddd409008 Vectorizing integrals. 2022-11-21 02:13:43 +01:00
80b01d5947 Vectorized int2_u2_j1b2 2022-11-20 23:18:16 +01:00
49cc53e919 Fixed OpenMP 2022-11-20 23:07:43 +01:00
86b4ff44d9 Vectorized int2_grad1u2_grad2u2_j1b2 2022-11-20 22:50:14 +01:00
768e1ac5d8 Vectorizing integrals 2022-11-20 22:29:58 +01:00
76eeade4d5 Vectorizing integrals 2022-11-20 19:27:23 +01:00
c1bdfe7e93 Starting to transpose 2022-11-20 17:23:07 +01:00
23979d9112 Added final_grid_points_transp 2022-11-20 14:47:42 +01:00
b2f79e2581 Vectorizing numerical integrals 2022-11-20 14:17:41 +01:00
e3a91d7823 Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc 2022-11-19 17:08:09 +01:00
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fb87d3f012 added the 3body contribution in the energy for TCSCF 2022-11-19 17:07:21 +01:00
50057251a7 Fixed type error in localization 2022-11-19 16:44:04 +01:00
5da97f2fbb Fixed merge 2022-11-19 16:16:47 +01:00
2798183c6d Removed labels in loc.f 2022-11-19 16:16:04 +01:00
8245c7b3f7 Revert 63a74c8 2022-11-19 15:47:04 +01:00
1a708bcb81 Merge branch 'dev' into good-dev-tc 2022-11-19 15:26:05 +01:00
780dfec88f Merge commit 'd387ee5' into good-dev-tc 2022-11-19 15:05:59 +01:00
d134cc8602 gitignore 2022-11-19 14:57:23 +01:00
c1a5029de7 Removed files which sould not be in git repo 2022-11-19 14:55:37 +01:00
63a74c8afa fix old fortran 2022-11-19 14:50:54 +01:00
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23c0ccdd67 implemented the new version of TC 3e fock operator 2022-11-18 18:01:15 +01:00
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8bafde48ed fock_a_tot_3e_bi_orth_new work 2022-11-18 17:54:33 +01:00
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c91b0b21fb fock_three_bi_ortho_new_new.irp.f is ok 2022-11-17 19:14:25 +01:00
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20676f37e8 it works 2022-11-17 18:28:48 +01:00
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5825152f96 improving 2022-11-17 17:28:03 +01:00
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88050f2091 rewritting things 2022-11-17 17:13:58 +01:00
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d2c6aff47d first trial works 2022-11-17 16:58:08 +01:00
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ba7ab7f8ee beginning to optimize the 3-e potential 2022-11-17 16:46:58 +01:00
21bbc6911c configure --help in message 2022-11-11 09:09:51 +01:00
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6c41a9f07d threshold in new jastrow int 2022-11-10 17:02:36 +01:00
6fc63d7581
Merge pull request #220 from Ydrnan/cleaning_loc
Localization + trust region
2022-11-10 10:04:59 +01:00
a119d5943b option to use or not trust region + hessian 2022-11-10 09:31:33 +01:00
0f6572bde1 mat to vec index 2022-11-08 15:34:10 +01:00
ebd0cf1d9a vec_to_mat_index 2022-11-08 11:59:02 +01:00
14841c5a6f remove debug 2022-11-08 10:20:59 +01:00
d827a909c4 pi.h 2022-11-08 10:15:47 +01:00
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e2fe9169c1 diagonalization before starting tc cisd(SC)2 2022-11-08 00:25:41 +01:00
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71104f081e cisd(SC)2 with davidson 2022-11-08 00:18:48 +01:00
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cfcb02745b Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc 2022-11-07 22:21:33 +01:00
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8e921bec66 working on sc2 2022-11-07 22:21:18 +01:00
2aca8aa166 ezfio.cfg 2022-11-07 18:39:54 +01:00