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biblio

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v1j4y-patch-2

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7dd08defc4

Merge branch 'QuantumPackage:dev-stable' into dev-stable AbdAmmar 2024-05-01 19:00:45 +0200
c150f2a2a2 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-01 19:00:15 +0200
40ea886cf1 added NEED in local/slater_tc eginer 2024-05-01 19:00:02 +0200
920573e175

Merge pull request #35 from QuantumPackage/dev-stable AbdAmmar 2024-05-01 18:54:22 +0200
88e0b5fc74

Merge branch 'dev-stable' into dev-stable AbdAmmar 2024-05-01 18:54:03 +0200
5c69a7c005 removed stupid stuffs in spher_harm eginer 2024-04-26 10:57:57 +0200
a730559eaf Merge branch 'dev-spher_harm' of https://github.com/QuantumPackage/qp2 into dev-spher_harm eginer 2024-04-25 20:24:40 +0200
c3483df9a1 Added properly the routines for the test of the Spherical Harmonics eginer 2024-04-25 20:00:42 +0200
05f35ab601 Added properly the routines for the test of the Spherical Harmonics eginer 2024-04-25 20:00:42 +0200
22e3e63866 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-04-25 19:50:20 +0200
f35bc23036 Begining to make some cleaning in TC eginer 2024-04-24 14:48:23 +0200
e9dccd2364 added spherical harmonics eginer 2024-04-25 19:46:26 +0200
de288449f5 Fix dos files in qp_create Anthony Scemama 2024-04-22 13:45:51 +0200
ecfdaf9eea Updated irpf90 Anthony Scemama 2024-04-22 11:03:26 +0200
c8b91f980e Updated irpf90 Anthony Scemama 2024-04-22 10:58:42 +0200
145a03ce66 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-04-22 10:45:40 +0200
4f293298c3 Updated irpf90 Anthony Scemama 2024-04-22 10:45:31 +0200
2c899e6dd7 few modif in grids Abdallah Ammar 2024-04-20 12:39:39 +0200
cf479a80af Avoid divergence in (T) Anthony Scemama 2024-04-17 18:06:53 +0200
e35e65ea2c Abs in CCSD Anthony Scemama 2024-04-17 11:40:00 +0200
4fe07d97b0 Added MP2 program Anthony Scemama 2024-04-09 12:41:53 +0200
43b83ee8e9 Better error message Anthony Scemama 2024-04-09 12:34:35 +0200
e65d7913bf saving lcpq AbdAmmar 2024-04-07 00:43:32 +0200
1a36d974b0 saving lcpq-ampere AbdAmmar 2024-04-07 00:33:09 +0200
002aff90f5 working on mem reduction AbdAmmar 2024-03-28 17:05:00 +0100
f8bff47122 added loops AbdAmmar 2024-03-28 15:27:11 +0100
d872d60e70 saving olympe2 modif AbdAmmar 2024-04-07 00:29:40 +0200
88cffcb269 Force MOs to be on axes. Nice for atoms Anthony Scemama 2024-04-05 17:51:48 +0200
8e0a9be9ad Add metadata to TREXIO Anthony Scemama 2024-04-05 14:25:45 +0200
6848470850 Fix underflow in EZFIO Anthony Scemama 2024-04-05 14:25:32 +0200
43648cddb0 Fixed qp_plugins update Anthony Scemama 2024-04-05 14:24:42 +0200
4173cb5b70 Merge branch 'master' into dev-stable Anthony Scemama 2024-04-04 15:06:46 +0200
0c8845f5f2 Fix qp_convert Anthony Scemama 2024-04-04 15:06:30 +0200
3d5788d370 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-04-03 16:59:31 +0200
b22c835ec8 Add nthreads_pt2 to (T) Anthony Scemama 2024-04-03 16:59:15 +0200
4190aee606 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-04-03 15:34:16 +0200
10bcd771fd Merge branch 'master' into dev-stable Anthony Scemama 2024-04-03 15:33:28 +0200
e4ce9ef219 Upgrade trexio version in configure Anthony Scemama 2024-04-03 15:32:56 +0200
d93b529b36 Improve (T) Anthony Scemama 2024-04-03 11:49:55 +0200
a209b1b8cb Merge branch 'master' into dev-stable Anthony Scemama 2024-04-02 17:43:53 +0200
4e692558a6 Changed total memory to resident memory in check Anthony Scemama 2024-04-02 17:41:19 +0200
9e29a56ed3

Merge pull request #326 from Ydrnan/dev-stable-add Yann Damour 2024-03-28 10:13:55 +0100
7a3379a43e bugfix davidson recontraction + update ydamour 2024-03-27 16:56:05 +0100
a4db5a87e0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-03-27 14:18:55 +0100
868988b446 Restored PT2 print Anthony Scemama 2024-03-27 14:18:23 +0100
c71c63d3d6 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-03-26 16:15:32 +0100
f07db955f8 Fix qp_set_frozen_core Anthony Scemama 2024-03-26 16:15:20 +0100
6a4ce5bf94

Merge pull request #325 from Ydrnan/dev-stable-add Anthony Scemama 2024-03-26 15:31:13 +0100
57657cb163 bugfix large N_det ydamour 2024-03-26 15:22:20 +0100
54d836f029 state following ydamour 2024-03-26 11:31:04 +0100
15f435428a

Merge pull request #324 from QuantumPackage/dev-stable Anthony Scemama 2024-03-25 17:03:24 +0100
a7a43dafb6 modified the doc according to the new path of tuto plugin eginer 2024-03-25 17:02:28 +0100
9abc0c996a mv tuto_plugins in local eginer 2024-03-25 17:00:14 +0100
64523de3ae minor modifs in cipsi_tc_bi_ortho/selection.irp.f eginer 2024-03-22 18:33:17 +0100
e0af6d8425 added properly the first tuto! eginer 2024-03-22 17:29:32 +0100
dd2f0a2c07 added the introduction to the plugins tutorial eginer 2024-03-22 16:30:08 +0100
8e6894b7bd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-22 14:57:04 +0100
9d3743e530 added some providers and the first tutorial for plugins eginer 2024-03-22 14:56:39 +0100
7bc6b88854 added H2.xyz in tuto_plugins eginer 2024-03-21 15:31:23 +0100
1fd93d76b6 working on the tuto eginer 2024-03-21 15:31:06 +0100
c63b69e8da Fixing ReadtheDocs Anthony Scemama 2024-03-20 16:12:34 +0100
df9299c661 Updated documentation Anthony Scemama 2024-03-20 16:06:44 +0100
f3a3c3ee63 Merge branch 'master' into dev-stable Anthony Scemama 2024-03-20 15:03:37 +0100
70a203d9e5

Merge pull request #323 from kgasperich/ormas-clean Anthony Scemama 2024-03-20 14:55:17 +0100
7aff1a33a9 Fixed nested parallelism in cholesky Anthony Scemama 2024-03-20 09:20:21 +0100
1839809432 Introduced all_shells_closed Anthony Scemama 2024-03-19 14:47:01 +0100
83ed57312d few modif in ao tc integ AbdAmmar 2024-03-19 17:23:41 +0100
65d7ca1aa2 Merge branch 'master' into ormas-clean Kevin Gasperich 2024-03-19 11:08:38 -0500
00859876d5 Fixed read/write in qp_edit Anthony Scemama 2024-03-18 17:53:22 +0100
a29c67a738 Implemented #322 Anthony Scemama 2024-03-16 15:21:40 +0100
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-03-15 18:19:08 +0100
0a8d57abd9 Accelerated BH Jastrow Anthony Scemama 2024-03-15 18:19:00 +0100
a8de10987f added script_tc_jmu_h2o_gd_exc.sh eginer 2024-03-15 17:10:22 +0100
cb8c823a2c added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi eginer 2024-03-15 16:27:02 +0100
cfdaf722df added the keyword to minimize tc angles at the end of TC SCF eginer 2024-03-15 15:40:18 +0100
9c8073ac93 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-13 11:20:15 +0100
88cf5d23f1 changed print_tc_wf eginer 2024-03-13 11:20:03 +0100
1dbde56439 O(N4) -> O(N3) transformations AbdAmmar 2024-03-13 07:04:54 +0100
a707cfec27 put Madelung shift back into Enuc Kevin Gasperich 2024-03-12 18:37:31 -0500
d324dc88f2 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-12 18:23:46 +0100
a56488e3a8 fci_tc_bi_ortho works for multi state ninja eginer 2024-03-12 18:23:09 +0100
fdc418d72a fixed print in TC eginer 2024-03-12 17:45:50 +0100
28912ce5ca Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-12 17:38:38 +0100
0618372b29 Commented out select_singles in TC Anthony Scemama 2024-03-12 17:38:30 +0100
e059c9b734 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-12 17:32:46 +0100
37588e5207 Add NEED in generators_full_tc Anthony Scemama 2024-03-12 17:32:38 +0100
b088a78fef Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-12 17:32:05 +0100
6b7f2411b1 Add NEED in cipsi_utils Anthony Scemama 2024-03-12 17:31:49 +0100
fee83210a7 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-12 17:29:44 +0100
f816773102 Refactor CIPSI / TC-CIPSI Anthony Scemama 2024-03-12 17:21:35 +0100
a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho eginer 2024-03-12 17:09:58 +0100
1769efddca fixed the qp_test of tc_scf eginer 2024-03-12 16:52:53 +0100
9a15fecd6a Merging CIPSI and TC-CIPSI Anthony Scemama 2024-03-12 16:42:08 +0100
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI Anthony Scemama 2024-03-12 16:37:16 +0100
6e35f8f8f8 fixed n_states > 1 for TC eginer 2024-03-12 15:30:52 +0100
9175fb21c9 modifs in json and diagonalize_ci for fci tc bi eginer 2024-03-12 14:05:38 +0100
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable AbdAmmar 2024-03-11 10:22:07 +0100
d405aea957 few mom opt AbdAmmar 2024-03-11 10:21:59 +0100
8031839761 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-08 17:27:21 +0100
3f861a41b5 added the thresh_de_tc_angles keyword in minimize tc angles eginer 2024-03-08 17:27:18 +0100