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biblio

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dev-broken

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2.0.0

2.1.0

2.1.1

2.1.2

v0.0-kpts

v0.1-kpts

v0.10-kpts

v0.2-kpts

v0.3-kpts

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v0.9-kpts

v2.0.0-beta

v2.1.1

v2.2.2

676d5c3a73 Fixed missing variables in openmp block Anthony Scemama 2023-10-15 14:01:49 +02:00
fb98da5fb4

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

Merge pull request #305 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2023-09-19 14:15:38 +02:00
8595d9cb28

Merge pull request #24 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 13:55:58 +02:00
c47a09f9c9 Fix multiple qmckl or trexio installations Anthony Scemama 2023-09-19 13:34:41 +02:00
d251ddfa65 added LIN & NEED for qmckl Abdallah Ammar 2023-09-19 11:35:52 +02:00
706686e379

Merge pull request #23 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 11:33:57 +02:00
1f14e707b4 Fix fortran mod file Anthony Scemama 2023-09-19 11:32:27 +02:00
6f56312ad0

Merge pull request #22 from QuantumPackage/dev-stable AbdAmmar 2023-09-19 11:27:59 +02:00
67906ed625 Fixing GitHub Actions Anthony Scemama 2023-09-19 09:59:30 +02:00
2b3bf4fc00 Installation of QMCkl Anthony Scemama 2023-09-18 18:14:04 +02:00
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-09-18 17:58:44 +02:00
4a335102a1 OPTIM E_3e for TCSCF AbdAmmar 2023-09-18 12:03:29 +02:00
dbaee4c859 DGEMM for noL_1e AbdAmmar 2023-09-17 16:41:20 +02:00
06871d4041 DGEMM for noL_2e AbdAmmar 2023-09-16 14:31:52 +02:00
babf1c0da4 noL tested for Ne and O AbdAmmar 2023-09-16 00:28:18 +02:00
a25c4f040a ezfio madelung const Kevin Gasperich 2023-09-15 15:54:15 -05:00
91a040fa81 keep madelung const separate from enuc in converter Kevin Gasperich 2023-09-15 15:52:15 -05:00
cae2908604 updated converter for latest pyscf version; added madelung const Kevin Gasperich 2023-09-15 15:08:38 -05:00
29b3292134 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-15 12:01:31 +02:00
6ed31002d2 added NEED in cas tc bi eginer 2023-09-15 12:01:18 +02:00
c3164f3461 erased Abdallahs commit eginer 2023-09-15 11:48:34 +02:00
9c60649457

Merge pull request #21 from QuantumPackage/dev-stable AbdAmmar 2023-09-15 11:41:16 +02:00
d7ef74ee6a

Merge branch 'dev-stable-tc-scf' into dev-stable AbdAmmar 2023-09-15 11:41:07 +02:00
b26f7e7fe6 Fixed Conflict AbdAmmar 2023-09-15 11:37:11 +02:00
bb155c0dfd J_qmckl en & ee AbdAmmar 2023-09-15 11:30:10 +02:00
9b4082c235 added OMP loops in H_tc_triple psi eginer 2023-09-15 01:06:32 +02:00
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term eginer 2023-09-14 19:55:41 +02:00
14edfa839b added full three body eginer 2023-09-13 18:42:50 +02:00
6ba3f48acb added general Slater rules eginer 2023-09-13 18:28:52 +02:00
81cc21670a Merge commit '8b14a2b7' into dev-stable eginer 2023-09-13 13:10:46 +02:00
8b14a2b7ab Added spin dependent two-rdm. eginer 2023-09-13 12:58:26 +02:00
3f95bf40ed tc-two-rdm broken ... eginer 2023-09-13 12:58:26 +02:00
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 +02:00
677b58ae61 noL dredding AbdAmmar 2023-09-12 20:43:54 +02:00
19b9976d13 noL dredding AbdAmmar 2023-09-12 20:43:54 +02:00
e288c40d8b NO: L1 & L2 added and tested AbdAmmar 2023-09-12 16:52:58 +02:00
a88730f10f NO-L0 V0 AbdAmmar 2023-09-12 11:57:38 +02:00
3270602419 REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE AbdAmmar 2023-09-07 21:13:57 +02:00
8739c26509 OPTIMZATIONS IN 4-ind integ AbdAmmar 2023-09-06 21:03:22 +02:00
7076fcd202 normal order V2 FROZEN CORE AbdAmmar 2023-09-06 19:21:14 +02:00
1f56b5d0f4 num integ grad & grad squared AbdAmmar 2023-09-05 11:52:08 +02:00
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 AbdAmmar 2023-09-04 22:27:18 +02:00
63f6404f8e added OPENMP on 1/r12 AbdAmmar 2023-09-02 18:11:05 +02:00
90ff4af1a0 fock(3e) DGEMM AbdAmmar 2023-09-02 17:17:55 +02:00
7d04a650b7 CS & OS of alpha & beta Abdallah Ammar 2023-09-02 16:47:24 +02:00
2ff59e6869 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-01 11:35:54 +02:00
ff9a57c978 added some stuffs for TC-CASSCF eginer 2023-09-01 11:35:28 +02:00
8f0f4d3135 alpha part: full OS Abdallah Ammar 2023-09-01 10:25:12 +02:00
e0a11ad21d alpha part: 1st and 2nd terms of OS Abdallah Ammar 2023-09-01 09:34:54 +02:00
024d9019bb F(3e) CS optim Abdallah Ammar 2023-08-31 17:45:12 +02:00
5ca864b7b0 DGEMM for fock_3e_uhf_mo_cs: OK Abdallah Ammar 2023-08-30 18:49:09 +02:00
2fe164af04 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-08-30 15:21:32 +02:00
7670941650 sleep Anthony Scemama 2023-08-30 15:21:21 +02:00
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested Abdallah Ammar 2023-08-29 19:21:54 +02:00
8f6df34283 minor modif Abdallah Ammar 2023-08-29 14:26:07 +02:00
bb80a3c2a2 Minor fix in trexio import Anthony Scemama 2023-08-25 09:37:05 +02:00
a398fb332b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-08-22 16:00:40 +02:00
b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-22 13:56:31 +02:00
50f2fb0bfa all gradients are OK ! eginer 2023-08-22 13:48:01 +02:00