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biblio

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cleaning_dft

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dev-stable

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v1j4y-patch-2

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2.0.0

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v2.0.0-beta

v2.1.1

v2.2.2

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
90ff4af1a0 fock(3e) DGEMM AbdAmmar 2023-09-02 17:17:55 +0200
7d04a650b7 CS & OS of alpha & beta Abdallah Ammar 2023-09-02 16:47:24 +0200
2ff59e6869 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-09-01 11:35:54 +0200
ff9a57c978 added some stuffs for TC-CASSCF eginer 2023-09-01 11:35:28 +0200
8f0f4d3135 alpha part: full OS Abdallah Ammar 2023-09-01 10:25:12 +0200
e0a11ad21d alpha part: 1st and 2nd terms of OS Abdallah Ammar 2023-09-01 09:34:54 +0200
024d9019bb F(3e) CS optim Abdallah Ammar 2023-08-31 17:45:12 +0200
5ca864b7b0 DGEMM for fock_3e_uhf_mo_cs: OK Abdallah Ammar 2023-08-30 18:49:09 +0200
2fe164af04 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-08-30 15:21:32 +0200
7670941650 sleep Anthony Scemama 2023-08-30 15:21:21 +0200
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested Abdallah Ammar 2023-08-29 19:21:54 +0200
8f6df34283 minor modif Abdallah Ammar 2023-08-29 14:26:07 +0200
bb80a3c2a2 Minor fix in trexio import Anthony Scemama 2023-08-25 09:37:05 +0200
a398fb332b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-08-22 16:00:40 +0200
b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-22 13:56:31 +0200
50f2fb0bfa all gradients are OK ! eginer 2023-08-22 13:48:01 +0200
c0b221f647 Change defaults in mo_optimization Anthony Scemama 2023-08-22 11:27:36 +0200
c1704e7841 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-08-22 10:58:18 +0200
7afc7e5fa4 OpenMP in MO optimization Anthony Scemama 2023-08-22 10:49:59 +0200
99d856570a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-21 17:29:17 +0200
b2fa6b0b9c inactive --> active gradient are OK for real ! eginer 2023-08-21 11:17:58 +0200
f9fdd1effd python -> python3 Anthony Scemama 2023-08-21 14:54:41 +0200
30c238656f Gradient for inactive-->virtual work eginer 2023-08-21 10:06:58 +0200
e2416a2d68 Fix openMP compilation in CCSD Anthony Scemama 2023-08-21 10:05:48 +0200
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-08-21 09:56:09 +0200
a4d7648bb0 Fix segfault in cholesky due to array syntax Anthony Scemama 2023-08-21 09:56:07 +0200
6b56e213d8 right two-body inactive-virtual gradients implemented eginer 2023-08-17 18:17:46 +0200
0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis eginer 2023-08-16 18:07:50 +0200
251a71ce23 erge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-16 14:06:40 +0200
5dc4fb2928 naive two rdm in tc works for He in cisd and bi ortho orbitals eginer 2023-08-16 14:06:29 +0200
a15055e964 optimization of one-body TC-CASSCF gradients eginer 2023-08-10 17:26:33 +0200
cc20c97eda all the one-body gradients are correct for TC-CASSCF eginer 2023-08-10 17:07:40 +0200
ee2c470054 clarified the TC-CASSCF gradients eginer 2023-08-10 15:53:35 +0200
f91d776806 Merge turpan:qp2 into dev-stable Anthony Scemama 2023-08-10 08:38:19 +0200
2e458e93ba Fixing CI Anthony Scemama 2023-08-10 08:38:05 +0200
1a2632c280 added condition in lccsd eginer 2023-08-09 16:59:47 +0200
0440def363 added lccsd eginer 2023-08-09 16:23:09 +0200
9eba86fea0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-08-07 17:41:40 +0200
c945e027c0 fixed a bug in psi_selectors_coef eginer 2023-08-07 16:56:10 +0200
c6b50d5f50 found a bug in left-right coefficients in perturbation eginer 2023-08-07 16:39:53 +0200
cc7b97c09b Cleaning in C Anthony Scemama 2023-08-05 01:47:48 +0200
03b6ce807a

Merge pull request #304 from Ydrnan/dev-fix Anthony Scemama 2023-07-20 14:26:37 +0200
bd570b19c1 fix bug restore_symmetry ydamour 2023-07-17 17:05:48 +0200
467f756379 Optimized A1 in CCSD Anthony Scemama 2023-07-16 20:04:17 +0200
b102cc816a ARM perf library in parallel Anthony Scemama 2023-07-15 18:44:47 +0200
4ad7765127 Minor changes Anthony Scemama 2023-07-12 18:56:13 +0200
fba2fefb19 Moved loop Anthony Scemama 2023-07-12 18:33:18 +0200
d4574f24d9 Reduced memory in CCSD Anthony Scemama 2023-07-12 12:34:48 +0200
0aed20f53a Fixed previous commit Anthony Scemama 2023-07-12 12:04:42 +0200
3c89e9d88d Fixed qp set_file Anthony Scemama 2023-07-12 11:50:34 +0200
1e390d8357 Reduce memory Anthony Scemama 2023-07-11 23:50:31 +0200
349f956e1c Super fast cholesky Anthony Scemama 2023-07-11 22:31:51 +0200
9e833cc476 Improve memory control Anthony Scemama 2023-07-11 22:17:40 +0200
8c65e01eed I/O in Cholesky Anthony Scemama 2023-07-11 17:31:58 +0200
64ee4eab75 Removed all vvv in CCSD Anthony Scemama 2023-07-11 15:13:01 +0200
b3b080929b fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok eginer 2023-07-11 01:56:28 +0200
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-10 23:38:33 +0200
326dbe7740 Removed vvov Anthony Scemama 2023-07-10 23:32:43 +0200
b4a2e9bd76 Fixed cholesky for tiny thresholds Anthony Scemama 2023-07-10 23:32:05 +0200
8729a7ca45 inactive --> virtual one-e term gradient ok eginer 2023-07-10 23:24:12 +0200
44956060e7 Removed vvv arrays Anthony Scemama 2023-07-10 17:06:34 +0200
2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works eginer 2023-07-10 12:10:53 +0200
9ce6eb78c8 Cholesky in CCSD Anthony Scemama 2023-07-10 12:40:56 +0200
8c4a7226cd minor changes eginer 2023-07-10 11:32:06 +0200
96c5734ed0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-07-10 08:24:20 +0200
073aef70b8 Inlined function in integrals Anthony Scemama 2023-07-07 21:54:06 +0200
4237fa888f Get total memory Anthony Scemama 2023-07-07 19:05:46 +0200
905d88529f Reduced memory in cholesky SCF Anthony Scemama 2023-07-07 17:42:20 +0200
e35f847341 Enabled direct integrals in Cholesky Anthony Scemama 2023-07-06 17:51:59 +0200
a2c4a74d92 Fixed writing MOs for large sizes' Anthony Scemama 2023-07-06 16:21:37 +0200
e82220a6a4 Working on Cholesky CCSD Anthony Scemama 2023-07-06 02:12:42 +0200
5a0c8de5a3 Accelerated cholesky AO-MO transformation Anthony Scemama 2023-07-05 19:12:03 +0200
41a369dd68 Optimized 4idx with Cholesky Anthony Scemama 2023-07-05 17:43:31 +0200