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TApplencourt-patch-1

biblio

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cleaning_dft

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csf

daily-test

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dev-stable

dev-stable-pt-charges

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dev-tc

features_casscf

features_kpts

features_periodic

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gh-pages

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guix

kgasperich-patch-1

kgasperich-patch-2

kpts-patch-1

macos

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trexio

v1j4y-patch-2

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v2.0.0-beta

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v2.2.2

aa9ad710a9 add lib64 to library_path Anthony Scemama 2023-10-19 17:42:27 +0200
f437a84adb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf Abdallah Ammar 2023-10-18 23:53:50 +0200
1b7463b86b fixed sgn error in jast_deriv Abdallah Ammar 2023-10-18 23:53:47 +0200
6fba691382

Merge pull request #26 from QuantumPackage/dev-stable AbdAmmar 2023-10-18 23:53:14 +0200
edecd3487d

Merge branch 'dev-stable-tc-scf' into dev-stable AbdAmmar 2023-10-18 23:53:01 +0200
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-18 09:09:49 +0200
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-18 09:08:57 +0200
a3db8bb242 Fix ezfio save Anthony Scemama 2023-10-18 09:08:37 +0200
50800f41c3 Fixing tests Anthony Scemama 2023-10-18 00:13:10 +0200
16565bbda4 Fixing tests Anthony Scemama 2023-10-17 23:28:08 +0200
d4d42f2851 Fixing tests Anthony Scemama 2023-10-17 17:52:43 +0200
b911b8d279 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-10-17 00:28:59 +0200
c7599febfb Fix bug in Jastrow Anthony Scemama 2023-10-17 00:28:47 +0200
14d5268d1b Fixing compilation Anthony Scemama 2023-10-16 16:37:08 +0200
ad498b073e Added use_only_lr for long-range only integrals Anthony Scemama 2023-10-16 16:29:28 +0200
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module Anthony Scemama 2023-10-16 16:18:58 +0200
676d5c3a73 Fixed missing variables in openmp block Anthony Scemama 2023-10-15 14:01:49 +0200
fb98da5fb4

Merge pull request #25 from QuantumPackage/dev-stable AbdAmmar 2023-10-15 09:42:50 +0200
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-13 15:10:55 +0200
a4a799837b Fix natorb with numerical integrals of Jastrow Anthony Scemama 2023-10-13 15:10:51 +0200
8a02620908 minor modif eginer 2023-10-12 16:15:17 +0200
a64d02ab42 trying to work on natorb eginer 2023-10-11 15:45:51 +0200
413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-10-11 14:06:57 +0200
bce700526d Better behavior when DSYGV Failed Anthony Scemama 2023-10-11 10:24:55 +0200
999839b839 Fixed reversed order in print of extrapolation Anthony Scemama 2023-10-11 09:42:10 +0200
d9b2298d9a improved casscf and added README.rst eginer 2023-10-06 15:36:38 +0200
1739ec4f4a added some mcscf fock printing eginer 2023-10-06 14:50:17 +0200
106a2eafff Update qmckl Anthony Scemama 2023-10-06 11:46:24 +0200
2b62bfc999 working on casscf_cipsi eginer 2023-10-06 11:28:20 +0200
b5f1116fca Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-05 15:05:07 +0200
aefd81dffe Updated EZFIO Anthony Scemama 2023-10-05 15:05:01 +0200
dbd0f16307 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-10-03 20:04:58 +0200
541d7f5ff9 added attachment orbitals eginer 2023-10-03 20:04:34 +0200
8590b1d47a fix array handling for single kpt Kevin Gasperich 2023-10-03 12:45:59 -0500
016494e4d8 converter update Kevin Gasperich 2023-10-03 12:36:15 -0500
8806aee2bd Update for qmckl-0.5.3 Anthony Scemama 2023-09-27 16:02:08 +0200
6ad2dd668f Less memory with QMCkl Jastrow Anthony Scemama 2023-09-27 11:21:47 +0200
8f60ad42a6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Emmanuel Giner LCT 2023-09-26 18:40:56 +0200
145e18f394 Fixed openmp bug Anthony Scemama 2023-09-26 18:39:13 +0200
6564fe2f18 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Emmanuel Giner LCT 2023-09-26 18:26:17 +0200
cfd0c87505 Added script to import CHAMP Jastrow Anthony Scemama 2023-09-26 13:59:03 +0200
a493e15110 Fix int64 overflow in qp_import_trexio Anthony Scemama 2023-09-25 14:26:43 +0200
cc606ba8f8 Fix 5z_bfd basis Anthony Scemama 2023-09-25 14:17:00 +0200
03754f1d5f noL_0e in tc-scf Abdallah Ammar 2023-09-23 11:26:25 +0200
ede0bf7152 minor modif Abdallah Ammar 2023-09-23 10:30:38 +0200
e8dbceb4a8 minor modif Abdallah Ammar 2023-09-23 10:24:51 +0200
3c1951b4e2 better progress output Kevin Gasperich 2023-09-22 13:12:17 -0500
a53f195791 fixed config files Anthony Scemama 2023-09-22 17:14:16 +0200
30db8885e4 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Emmanuel Giner LCT 2023-09-22 16:40:17 +0200
63650890e2 trying to fix bug Emmanuel Giner LCT 2023-09-22 16:40:12 +0200
4cbe630ec5 Add many call provide in TC Anthony Scemama 2023-09-22 16:26:58 +0200
088735c69c Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-09-22 16:26:24 +0200
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF Anthony Scemama 2023-09-22 16:25:56 +0200
ea952f3b25 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-21 15:25:04 +0200
11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f eginer 2023-09-21 15:24:51 +0200
4f78610432 Fix locks in openmp Anthony Scemama 2023-09-20 15:16:10 +0200
c44d624ceb Added Jastrow parameters in EZFIO Anthony Scemama 2023-09-19 15:19:33 +0200
1e12eba42b Changed how libraries are handled Anthony Scemama 2023-09-19 14:43:42 +0200
a3e8b4732a

Merge pull request #305 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2023-09-19 14:15:38 +0200
8595d9cb28

Merge pull request #24 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 13:55:58 +0200
c47a09f9c9 Fix multiple qmckl or trexio installations Anthony Scemama 2023-09-19 13:34:41 +0200
d251ddfa65 added LIN & NEED for qmckl Abdallah Ammar 2023-09-19 11:35:52 +0200
706686e379

Merge pull request #23 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 11:33:57 +0200
1f14e707b4 Fix fortran mod file Anthony Scemama 2023-09-19 11:32:27 +0200
6f56312ad0

Merge pull request #22 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 11:27:59 +0200
67906ed625 Fixing GitHub Actions Anthony Scemama 2023-09-19 09:59:30 +0200
2b3bf4fc00 Installation of QMCkl Anthony Scemama 2023-09-18 18:14:04 +0200
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-09-18 17:58:44 +0200
4a335102a1 OPTIM E_3e for TCSCF AbdAmmar 2023-09-18 12:03:29 +0200
dbaee4c859 DGEMM for noL_1e AbdAmmar 2023-09-17 16:41:20 +0200
06871d4041 DGEMM for noL_2e AbdAmmar 2023-09-16 14:31:52 +0200
babf1c0da4 noL tested for Ne and O AbdAmmar 2023-09-16 00:28:18 +0200
a25c4f040a ezfio madelung const Kevin Gasperich 2023-09-15 15:54:15 -0500
91a040fa81 keep madelung const separate from enuc in converter Kevin Gasperich 2023-09-15 15:52:15 -0500
cae2908604 updated converter for latest pyscf version; added madelung const Kevin Gasperich 2023-09-15 15:08:38 -0500
29b3292134 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-15 12:01:31 +0200
6ed31002d2 added NEED in cas tc bi eginer 2023-09-15 12:01:18 +0200
c3164f3461 erased Abdallahs commit eginer 2023-09-15 11:48:34 +0200
9c60649457

Merge pull request #21 from QuantumPackage/dev-stable AbdAmmar 2023-09-15 11:41:16 +0200
d7ef74ee6a

Merge branch 'dev-stable-tc-scf' into dev-stable AbdAmmar 2023-09-15 11:41:07 +0200
b26f7e7fe6 Fixed Conflict AbdAmmar 2023-09-15 11:37:11 +0200
bb155c0dfd J_qmckl en & ee AbdAmmar 2023-09-15 11:30:10 +0200
9b4082c235 added OMP loops in H_tc_triple psi eginer 2023-09-15 01:06:32 +0200
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term eginer 2023-09-14 19:55:41 +0200
14edfa839b added full three body eginer 2023-09-13 18:42:50 +0200
6ba3f48acb added general Slater rules eginer 2023-09-13 18:28:52 +0200
81cc21670a Merge commit '8b14a2b7' into dev-stable eginer 2023-09-13 13:10:46 +0200
8b14a2b7ab Added spin dependent two-rdm. eginer 2023-09-13 12:58:26 +0200
3f95bf40ed tc-two-rdm broken ... eginer 2023-09-13 12:58:26 +0200
a91de1ff03 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf AbdAmmar 2023-09-12 21:01:42 +0200
677b58ae61 noL dredding AbdAmmar 2023-09-12 20:43:54 +0200
19b9976d13 noL dredding AbdAmmar 2023-09-12 20:43:54 +0200
e288c40d8b NO: L1 & L2 added and tested AbdAmmar 2023-09-12 16:52:58 +0200
a88730f10f NO-L0 V0 AbdAmmar 2023-09-12 11:57:38 +0200
3270602419 REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE AbdAmmar 2023-09-07 21:13:57 +0200
8739c26509 OPTIMZATIONS IN 4-ind integ AbdAmmar 2023-09-06 21:03:22 +0200
7076fcd202 normal order V2 FROZEN CORE AbdAmmar 2023-09-06 19:21:14 +0200
1f56b5d0f4 num integ grad & grad squared AbdAmmar 2023-09-05 11:52:08 +0200
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 AbdAmmar 2023-09-04 22:27:18 +0200
63f6404f8e added OPENMP on 1/r12 AbdAmmar 2023-09-02 18:11:05 +0200