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f77a2a584f Merge branch 'dev-stable' Anthony Scemama 2024-09-18 17:07:04 +0200
fed372d523 Fix GPU interface Anthony Scemama 2024-09-18 17:04:47 +0200
d8192df0ca Add rm -f in uninstall plugin Anthony Scemama 2024-09-18 16:44:33 +0200
b68fe9feb2 add maximum overlap method in hartree fock Antoine Marie 2024-09-18 09:43:11 +0200
df01997603 Add possibility to use spherical trexio files Anthony Scemama 2024-09-13 13:37:47 +0200
151b1c5e68

Merge pull request #346 from QuantumPackage/dev-stable Anthony Scemama 2024-09-09 12:51:00 +0200
9a284e7fcf fixed dependencies in jastrow and mu_of_r eginer 2024-09-09 12:23:18 +0200
acd2997217 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-09 12:10:46 +0200
86cc1690e3 fixed mu_of_r NEED eginer 2024-09-09 12:00:24 +0200
d07fb685cd added mu_of_r.irp.f eginer 2024-09-09 12:00:24 +0200
316d81e8cf fixed termination bug in cholesky for small basis eginer 2024-09-09 11:49:19 +0200
869efdd077 new jpsiking is working on He eginer 2024-09-08 19:14:15 +0200
974a4977ac starting jpsiking eginer 2024-09-08 18:45:15 +0200
d9cd6e2b37 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-05 22:02:20 +0200
1221d48395 failure attempts in mu(r) eginer 2024-09-05 22:01:22 +0200
9ea46e4b42

Merge pull request #345 from Ydrnan/dev-stable-properties Yann Damour 2024-09-05 11:25:48 +0200
aa213eacf9 fix transition numbering ydamour 2024-09-05 11:00:01 +0200
9c459583bd added torus modif in 2e-integrals Abdallah Ammar 2024-08-31 20:30:48 +0200
5d96362250 NAI + KI added Abdallah Ammar 2024-08-31 17:47:06 +0200
01331ff512

Merge pull request #344 from AbdAmmar/dev-stable AbdAmmar 2024-08-27 15:36:21 +0200
07c4db5ae0

Merge pull request #40 from QuantumPackage/dev-stable AbdAmmar 2024-08-27 15:25:04 +0200
65bef0b266 new attempt of mu(r) eginer 2024-08-27 15:24:46 +0200
674635c057 remove double counting of nuclear repulsion Abdallah Ammar 2024-08-27 15:23:42 +0200
dd79aac20a

Merge pull request #343 from QuantumPackage/dev-stable AbdAmmar 2024-08-24 22:03:54 +0200
b37256e6c6 added & tested torus overlap Abdallah Ammar 2024-08-24 20:44:47 +0200
d6a0dfa1f6 Merge branch 'torus' of https://github.com/QuantumPackage/qp2 into torus Abdallah Ammar 2024-08-24 14:54:22 +0200
886ed20290 added Torus param Abdallah Ammar 2024-08-24 14:52:35 +0200
04f1b38b5f added Torus param Abdallah Ammar 2024-08-24 14:52:35 +0200
2e6df70e03 cleaning in cpu vs gpu comparison AbdAmmar 2024-08-13 12:19:30 +0200
bf15b68b0b add normal-ordering with CuTC AbdAmmar 2024-08-13 10:57:44 +0200
4e9143133a added 1e-noL with CUDA AbdAmmar 2024-08-10 18:13:23 +0200
2b24424891 2e-noL with CUDA Abdallah Ammar 2024-08-08 23:41:03 +0200
df1c27c767 Optim in int2_grad1_u12_bimo_t Abdallah Ammar 2024-08-08 12:47:47 +0200
09cf7da815 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-08-08 11:40:02 +0200
84445aa591 Combine calculation of Left & RIGHT MOs in r Abdallah Ammar 2024-08-08 11:39:42 +0200
4744fc7360 openmp issue solved AbdAmmar 2024-08-05 14:50:37 +0200
67a2f0eb0c openmp issue solved AbdAmmar 2024-08-05 14:49:35 +0200
dee440747f devide BH jast coeff by 2 direct Abdallah Ammar 2024-08-04 11:58:19 +0200
e20d44c6af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-08-03 18:11:29 +0200
672fdfd7f2 cuda tc-integrals tested Abdallah Ammar 2024-08-03 18:08:23 +0200
c4b19af2ec cuda tc-integrals tested Abdallah Ammar 2024-08-03 18:08:23 +0200
8e0fe19ab4 fixed path for install Abdallah Ammar 2024-08-03 12:32:35 +0200
4bd8b710a5 CuTC integrals: OK Abdallah Ammar 2024-08-02 21:16:27 +0200
76ec02812e fix nb of blocks autom Abdallah Ammar 2024-08-02 12:19:05 +0200
f43ee8cf61 int2_grad1_u12_ao is computed correctly on CUDA Abdallah Ammar 2024-08-01 18:29:50 +0200
b6b0ed5d22 WORKING ON DEBUG CUDA-INTEG Abdallah Ammar 2024-08-01 10:05:47 +0200
4d5467218d Fix state following when N_states_diag is too small Anthony Scemama 2024-07-31 16:36:44 +0200
eb236e0112 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-07-29 17:22:53 +0200
4d79bd135f

Merge pull request #39 from QuantumPackage/dev-stable AbdAmmar 2024-07-29 17:20:48 +0200
edf3a27534 rank_max Anthony Scemama 2024-07-29 16:15:48 +0200
cb8bef2ecd added gradients of mu_mf eginer 2024-07-24 12:43:20 +0200
a0140b9b0a added mu_of_r_mean_field.irp.f eginer 2024-07-24 12:20:16 +0200
550c58e909 fixed bug in pbc pyscf converter for all-electron calculations dev-pbc Kevin Gasperich 2024-07-18 17:06:35 -0500
4af118c4e6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-07-16 17:44:58 +0200
31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function eginer 2024-07-16 17:44:48 +0200
6985d4d549 the casscf does not work with mo optimization ... eginer 2024-07-12 18:25:17 +0200
cbe4400a30 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-12 17:59:41 +0200
228796cff5 split the mo_optimization into mo_optimizatio_utils and mo_optimization eginer 2024-07-12 17:41:15 +0200
4a9a11c630 GPU acceleration compute_tc_int Anthony Scemama 2024-07-12 17:32:41 +0200
d7bf334fc0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-07-12 16:20:12 +0200
505d10084c Choleskization of the CASSCF eginer 2024-07-12 16:19:53 +0200
d1ef3e178f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-12 15:05:17 +0200
56450ed043 introduced functions mimicking the arrays eginer 2024-07-11 19:09:20 +0200
31ec3ace05 correct transformation of cholesky vectors on the NO basis eginer 2024-07-11 14:22:27 +0200
d219dc1026 beginning to put cholesky in CASSCF eginer 2024-07-11 13:57:28 +0200
f5cf674d7b Fix link stage for intel gpus Anthony Scemama 2024-07-09 23:04:22 +0200
e4ad73a87e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-09 22:28:08 +0200
6c275d54ef Fix intent Anthony Scemama 2024-07-09 22:14:19 +0200
44b8e22e7a Fixed sycl Anthony Scemama 2024-07-09 22:02:13 +0200
dd9c6dcc03 Introducing dpcpp Anthony Scemama 2024-07-09 21:11:13 +0200
9ad69bb27d GPU accelerated CCSD Anthony Scemama 2024-07-09 03:27:54 +0200
f09e91cb22 Working on CCSD GPU Anthony Scemama 2024-07-08 12:44:32 +0200
5b1e5f84e6 Working on r2 Anthony Scemama 2024-07-04 14:52:09 +0200
a788426aa5 Working on r2 Anthony Scemama 2024-07-04 12:01:16 +0200
7ceb8fdcca Finished r1 Anthony Scemama 2024-07-03 18:24:13 +0200
d686972988 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-03 16:13:17 +0200
2f8e7bd4f7 Updated to read CHolesky MO integrals from TREXIO Anthony Scemama 2024-07-03 15:32:38 +0200
cc09f8c61a Minor changes in Cholesky Anthony Scemama 2024-07-03 14:52:11 +0200
6dfa8f8b32 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-03 14:50:14 +0200
92fe3a6f84 Working on r1 Anthony Scemama 2024-07-02 18:36:19 +0200
447cdcd907 Working on r1 Anthony Scemama 2024-07-02 17:22:41 +0200
2bead959d0 Fxied GPU interface for gfortran Anthony Scemama 2024-07-02 13:58:19 +0200
44a7729f65 H_ finished in CCSD Anthony Scemama 2024-07-01 19:00:27 +0200
d3c1994c64 H_vv Anthony Scemama 2024-07-01 18:04:48 +0200
860121d404 H_oo on GPU Anthony Scemama 2024-06-29 02:27:50 +0200
73066b4ac5 issue with linking with CUDA Abdallah Ammar 2024-06-29 01:15:47 +0200
b467bef6dd Forgot file Anthony Scemama 2024-06-28 21:37:14 +0200
c7df9a72cc Fixing again actions Anthony Scemama 2024-06-28 21:32:04 +0200
a5f4f0516e Fixing compile Anthony Scemama 2024-06-28 17:39:43 +0200
85b1035cfb Working on CCSD Anthony Scemama 2024-06-28 17:33:08 +0200
d3d89022bc Move GPU modules to plugins Anthony Scemama 2024-06-28 16:50:52 +0200
461e2164f8 few modif in TC int Abdallah Ammar 2024-06-28 15:04:34 +0200
caec518384 Added Nvidia module Anthony Scemama 2024-06-28 11:00:58 +0200
fa6d141949 Introducing GPU in CCSD Anthony Scemama 2024-06-27 15:45:52 +0200
6c02ac0f0b Separated gpu and gpu_arch Anthony Scemama 2024-06-27 12:07:48 +0200
5d80cb7b2d Separated gpu and gpu_arch Anthony Scemama 2024-06-27 12:06:06 +0200
48c54fc20e

Merge pull request #38 from QuantumPackage/dev-stable AbdAmmar 2024-06-26 20:18:24 +0200
a9d2f0e188 Working on TC ints. Not well tested Anthony Scemama 2024-06-26 17:55:56 +0200
dd75250bb6 Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into dev-stable Anthony Scemama 2024-06-26 15:50:07 +0200
1d0bac25d0 v0 Abdallah Ammar 2024-06-26 15:31:44 +0200