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2.0.0

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v2.0.0-beta

v2.1.1

v2.2.2

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

Merge pull request #38 from QuantumPackage/dev-stable AbdAmmar 2024-06-26 20:18:24 +02:00
a9d2f0e188 Working on TC ints. Not well tested Anthony Scemama 2024-06-26 17:55:56 +02:00
dd75250bb6 Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into dev-stable Anthony Scemama 2024-06-26 15:50:07 +02:00
1d0bac25d0 v0 Abdallah Ammar 2024-06-26 15:31:44 +02:00
a2f4bc218d GPU acceleration selection in configure Anthony Scemama 2024-06-26 13:44:45 +02:00
646607ada4 1st commit Abdallah Ammar 2024-06-26 11:15:30 +02:00
0c9245d1b3

Merge pull request #37 from QuantumPackage/dev-stable AbdAmmar 2024-06-26 08:27:56 +02:00
7e45c517d9 Introducing gpu_x86 Anthony Scemama 2024-06-25 18:32:44 +02:00
42746e17ef Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-06-20 17:27:24 +02:00
b6b169c1cd Updated documentation Anthony Scemama 2024-06-20 17:27:21 +02:00
4b578d9849 mmap is now shared in cholesky Anthony Scemama 2024-06-20 13:43:46 +02:00
c6712b0d60 Merge branch 'master' into dev-stable Anthony Scemama 2024-06-18 13:27:21 +02:00
f671c669f8 Use less memory in Cholesky Anthony Scemama 2024-06-17 14:57:48 +02:00
e876f635d6 Asyc Fortran I/O Anthony Scemama 2024-06-14 16:26:23 +02:00
d89682cb7e Improved disk access in Cholesky Anthony Scemama 2024-06-13 17:50:27 +02:00
70317b2a15 Put mo_integrals_cache_shift in EZFIO Anthony Scemama 2024-06-13 14:54:32 +02:00
acc0b97fba Inline past_d1 and past_d2 Anthony Scemama 2024-06-13 13:29:38 +02:00
7ecc086cac Introduce hij_cache in PT2 Anthony Scemama 2024-06-12 14:59:26 +02:00
90c3db3103 Accelerated cache Anthony Scemama 2024-06-11 14:38:50 +02:00
82654efdf9 Optimized get_integrals Anthony Scemama 2024-06-11 13:06:32 +02:00
a4516fb8f9 Accelerated cache-map access Anthony Scemama 2024-06-11 12:12:14 +02:00
47b8070339 Cache map in integer*4 Anthony Scemama 2024-06-11 11:53:11 +02:00
10fb3a0636 Introducing dgemm and dgemv to get integrals Anthony Scemama 2024-06-10 18:23:45 +02:00
bd534589e1 Building mo cache from cholesky Anthony Scemama 2024-06-10 17:36:14 +02:00
7e1ed69eef Starting Cholesky transition Anthony Scemama 2024-06-07 18:03:51 +02:00
ca98a6b529 Fixed previous commit Anthony Scemama 2024-06-07 16:46:25 +02:00
b080a7a5e9 Clean Cholesky MO Anthony Scemama 2024-06-07 16:34:14 +02:00
1b8e680c59 Merge branch 'dev-stable' into cholesky Anthony Scemama 2024-06-07 16:11:20 +02:00
e55390c70c Type error in cholesky Anthony Scemama 2024-06-07 16:11:10 +02:00
f58df5e816 Added do_mo_cholesky Anthony Scemama 2024-06-07 16:09:53 +02:00
af8973770e Typo in mmap Anthony Scemama 2024-06-07 14:39:34 +02:00
6ae162b6c9 Disk-based cholesky OK Anthony Scemama 2024-06-07 14:33:13 +02:00
38aa8ef547

Update ccsd_space_orb_sub.irp.f Anthony Scemama 2024-06-06 16:36:45 +02:00
2241096a64 Trying to improve mmap performance Anthony Scemama 2024-06-06 13:53:30 +02:00
36a2f0b46f Fixed cholesky Anthony Scemama 2024-06-05 03:16:55 +02:00
19286bede4 Initialization Anthony Scemama 2024-06-05 02:51:12 +02:00
b9f041e5e5 More I/O in Cholesky Anthony Scemama 2024-06-04 19:31:39 +02:00
c95a0b2d87 Disk-based cholesky Anthony Scemama 2024-06-04 16:15:09 +02:00
2a9b8c56a1 omp_lib was a bad idea... Anthony Scemama 2024-06-04 11:32:56 +02:00
5c97da45c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-06-04 11:24:39 +02:00
c1ca673a6f Added omp_lib.F file Anthony Scemama 2024-06-04 11:24:25 +02:00
1b48f30c27 merged eginer 2024-06-02 19:18:19 +02:00
ff59e9efcc added print in src/ao_two_e_ints/cholesky.irp.f eginer 2024-06-02 19:16:56 +02:00
38d386d36c Debug cholesky Anthony Scemama 2024-06-02 19:03:05 +02:00
b743201efe Use integer*8 in cholesky Anthony Scemama 2024-05-31 20:50:30 +02:00
0a3d462510 Clean up openmp in cholesky Anthony Scemama 2024-05-31 20:30:48 +02:00
0dca6cfde4 block size in cholesky Anthony Scemama 2024-05-31 20:20:04 +02:00
b773a361b2 fixed uninitialized variable in cholesky' Anthony Scemama 2024-05-31 20:07:29 +02:00
ed8cfdc599 Added print of the error bar in (T) Anthony Scemama 2024-05-27 12:58:07 +02:00
09d9a814d2 Added stop in (T) Anthony Scemama 2024-05-27 11:38:57 +02:00
4d18a0124e changed the default in mu_of_r_potential eginer 2024-05-27 10:23:47 +02:00
1e886ac128 implemented the f_hf_sparse for open systems in basis set correction eginer 2024-05-27 10:21:29 +02:00
70745cbeaa added sparse cholesky mu_of_r eginer 2024-05-23 14:45:33 +02:00
00a9fdc1b6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-23 10:17:48 +02:00
49a96d4400 added f_hf_cholesky without big storage in memory eginer 2024-05-23 10:17:31 +02:00