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Code Releases Activity
2,451 Commits 30 Branches 18 Tags 61 MiB
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Commit Graph

1537 Commits

Author SHA1 Message Date
Abdallah Ammar
eb236e0112 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-07-29 17:22:53 +02:00
Anthony Scemama
edf3a27534 rank_max 2024-07-29 16:15:48 +02:00
eginer
cb8bef2ecd added gradients of mu_mf 2024-07-24 12:43:20 +02:00
eginer
a0140b9b0a added mu_of_r_mean_field.irp.f 2024-07-24 12:20:16 +02:00
eginer
31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function 2024-07-16 17:44:48 +02:00
eginer
6985d4d549 the casscf does not work with mo optimization ... 2024-07-12 18:25:17 +02:00
eginer
228796cff5 split the mo_optimization into mo_optimizatio_utils and mo_optimization 2024-07-12 17:41:15 +02:00
eginer
d7bf334fc0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-12 16:20:12 +02:00
eginer
505d10084c Choleskization of the CASSCF 2024-07-12 16:19:53 +02:00
eginer
56450ed043 introduced functions mimicking the arrays 2024-07-11 19:09:20 +02:00
eginer
31ec3ace05 correct transformation of cholesky vectors on the NO basis 2024-07-11 14:22:27 +02:00
eginer
d219dc1026 beginning to put cholesky in CASSCF 2024-07-11 13:57:28 +02:00
Anthony Scemama
6c275d54ef Fix intent 2024-07-09 22:14:19 +02:00
Anthony Scemama
9ad69bb27d GPU accelerated CCSD 2024-07-09 03:27:54 +02:00
Anthony Scemama
f09e91cb22 Working on CCSD GPU 2024-07-09 02:59:26 +02:00
Anthony Scemama
5b1e5f84e6 Working on r2 2024-07-04 14:52:09 +02:00
Anthony Scemama
a788426aa5 Working on r2 2024-07-04 12:01:16 +02:00
Anthony Scemama
7ceb8fdcca Finished r1 2024-07-03 18:24:13 +02:00
Anthony Scemama
d686972988 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-03 16:13:17 +02:00
Anthony Scemama
2f8e7bd4f7 Updated to read CHolesky MO integrals from TREXIO 2024-07-03 15:32:38 +02:00
Anthony Scemama
cc09f8c61a Minor changes in Cholesky 2024-07-03 14:52:20 +02:00
Anthony Scemama
6dfa8f8b32 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-07-03 14:50:14 +02:00
Anthony Scemama
92fe3a6f84 Working on r1 2024-07-02 18:36:19 +02:00
Anthony Scemama
447cdcd907 Working on r1 2024-07-02 17:22:41 +02:00
Anthony Scemama
2bead959d0 Fxied GPU interface for gfortran 2024-07-02 13:58:19 +02:00
Anthony Scemama
44a7729f65 H_ finished in CCSD 2024-07-01 19:00:27 +02:00
Anthony Scemama
d3c1994c64 H_vv 2024-07-01 18:04:48 +02:00
Anthony Scemama
860121d404 H_oo on GPU 2024-06-29 02:59:51 +02:00
Abdallah Ammar
73066b4ac5 issue with linking with CUDA 2024-06-29 01:16:48 +02:00
Anthony Scemama
b467bef6dd Forgot file 2024-06-28 21:37:14 +02:00
Anthony Scemama
c7df9a72cc Fixing again actions 2024-06-28 21:32:04 +02:00
Anthony Scemama
a5f4f0516e Fixing compile 2024-06-28 17:40:01 +02:00
Anthony Scemama
85b1035cfb Working on CCSD 2024-06-28 17:33:08 +02:00
Anthony Scemama
d3d89022bc Move GPU modules to plugins 2024-06-28 16:51:23 +02:00
Anthony Scemama
caec518384 Added Nvidia module 2024-06-28 14:53:48 +02:00
Anthony Scemama
fa6d141949 Introducing GPU in CCSD 2024-06-27 15:45:52 +02:00
Anthony Scemama
6c02ac0f0b Separated gpu and gpu_arch 2024-06-27 12:07:48 +02:00
Anthony Scemama
5d80cb7b2d Separated gpu and gpu_arch 2024-06-27 12:06:06 +02:00
Anthony Scemama
dd75250bb6 Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into dev-stable 2024-06-26 15:50:07 +02:00
AbdAmmar
0c9245d1b3
Merge pull request #37 from QuantumPackage/dev-stable 
Dev stable
 2024-06-26 08:27:56 +02:00
Anthony Scemama
7e45c517d9 Introducing gpu_x86 2024-06-25 18:32:44 +02:00
Anthony Scemama
42746e17ef Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-06-20 17:27:24 +02:00
Anthony Scemama
b6b169c1cd Updated documentation 2024-06-20 17:27:21 +02:00
Anthony Scemama
4b578d9849 mmap is now shared in cholesky 2024-06-20 13:43:46 +02:00
Anthony Scemama
c6712b0d60 Merge branch 'master' into dev-stable 2024-06-18 13:27:21 +02:00
Anthony Scemama
f671c669f8 Use less memory in Cholesky 2024-06-17 18:13:45 +02:00
Anthony Scemama
e876f635d6 Asyc Fortran I/O 2024-06-14 16:26:23 +02:00
Anthony Scemama
d89682cb7e Improved disk access in Cholesky 2024-06-13 18:03:31 +02:00
Anthony Scemama
70317b2a15 Put mo_integrals_cache_shift in EZFIO 2024-06-13 14:54:32 +02:00
Anthony Scemama
acc0b97fba Inline past_d1 and past_d2 2024-06-13 13:29:38 +02:00
Anthony Scemama
7ecc086cac Introduce hij_cache in PT2 2024-06-12 14:59:26 +02:00
Anthony Scemama
90c3db3103 Accelerated cache 2024-06-11 14:38:50 +02:00
Anthony Scemama
82654efdf9 Optimized get_integrals 2024-06-11 13:06:32 +02:00
Anthony Scemama
a4516fb8f9 Accelerated cache-map access 2024-06-11 12:12:14 +02:00
Anthony Scemama
47b8070339 Cache map in integer*4 2024-06-11 11:53:11 +02:00
Anthony Scemama
10fb3a0636 Introducing dgemm and dgemv to get integrals 2024-06-10 18:23:45 +02:00
Anthony Scemama
bd534589e1 Building mo cache from cholesky 2024-06-10 17:36:14 +02:00
Anthony Scemama
7e1ed69eef Starting Cholesky transition 2024-06-07 18:03:51 +02:00
Anthony Scemama
ca98a6b529 Fixed previous commit 2024-06-07 16:46:25 +02:00
Anthony Scemama
b080a7a5e9 Clean Cholesky MO 2024-06-07 16:34:14 +02:00
Anthony Scemama
1b8e680c59 Merge branch 'dev-stable' into cholesky 2024-06-07 16:11:20 +02:00
Anthony Scemama
e55390c70c Type error in cholesky 2024-06-07 16:11:10 +02:00
Anthony Scemama
f58df5e816 Added do_mo_cholesky 2024-06-07 16:09:53 +02:00
Anthony Scemama
af8973770e Typo in mmap 2024-06-07 14:39:34 +02:00
Anthony Scemama
6ae162b6c9 Disk-based cholesky OK 2024-06-07 14:33:13 +02:00
Anthony Scemama
38aa8ef547
Update ccsd_space_orb_sub.irp.f 2024-06-06 16:36:45 +02:00
Anthony Scemama
2241096a64 Trying to improve mmap performance 2024-06-06 13:53:30 +02:00
Anthony Scemama
36a2f0b46f Fixed cholesky 2024-06-05 03:16:55 +02:00
Anthony Scemama
19286bede4 Initialization 2024-06-05 02:51:12 +02:00
Anthony Scemama
b9f041e5e5 More I/O in Cholesky 2024-06-05 02:28:06 +02:00
Anthony Scemama
c95a0b2d87 Disk-based cholesky 2024-06-04 19:10:29 +02:00
Anthony Scemama
2a9b8c56a1 omp_lib was a bad idea... 2024-06-04 11:32:56 +02:00
Anthony Scemama
5c97da45c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-06-04 11:24:39 +02:00
Anthony Scemama
c1ca673a6f Added omp_lib.F file 2024-06-04 11:24:25 +02:00
eginer
1b48f30c27 merged 2024-06-02 19:18:19 +02:00
eginer
ff59e9efcc added print in src/ao_two_e_ints/cholesky.irp.f 2024-06-02 19:16:56 +02:00
Anthony Scemama
38d386d36c Debug cholesky 2024-06-02 19:03:05 +02:00
Anthony Scemama
b743201efe Use integer*8 in cholesky 2024-05-31 21:46:04 +02:00
Anthony Scemama
0a3d462510 Clean up openmp in cholesky 2024-05-31 20:30:48 +02:00
Anthony Scemama
0dca6cfde4 block size in cholesky 2024-05-31 20:20:04 +02:00
Anthony Scemama
b773a361b2 fixed uninitialized variable in cholesky' 2024-05-31 20:07:29 +02:00
Anthony Scemama
ed8cfdc599 Added print of the error bar in (T) 2024-05-27 12:58:07 +02:00
Anthony Scemama
09d9a814d2 Added stop in (T) 2024-05-27 11:38:57 +02:00
eginer
4d18a0124e changed the default in mu_of_r_potential 2024-05-27 10:23:47 +02:00
eginer
1e886ac128 implemented the f_hf_sparse for open systems in basis set correction 2024-05-27 10:21:29 +02:00
eginer
70745cbeaa added sparse cholesky mu_of_r 2024-05-23 14:45:33 +02:00
eginer
49a96d4400 added f_hf_cholesky without big storage in memory 2024-05-23 10:17:31 +02:00
eginer
70f8019960 removed stupid print in tc_keywords/EZFIO.cfg 2024-05-23 10:02:46 +02:00
AbdAmmar
29da3b6542 bypass one_e_tr_dm_mo for large mo_num & n_states 2024-05-23 00:45:56 +02:00
eginer
723ab06fe3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-21 12:27:40 +02:00
Emmanuel Giner
a6824a4fe8
Merge pull request #336 from QuantumPackage/dev-stable 
Dev stable
 2024-05-21 12:02:42 +02:00
eginer
ce042fbd78 basis set correction with cholesky works for hf 2024-05-21 12:01:28 +02:00
eginer
c6a6163944 added f_hf with cholesky by default 2024-05-16 18:03:55 +02:00
eginer
8eea5d7f7f fixed a bug in cholesk_ao_transp 2024-05-15 15:41:35 +02:00
eginer
a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints 2024-05-08 17:26:48 +02:00
eginer
22241d5b33 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-07 21:07:33 +02:00
AbdAmmar
a2f03ffe94
Merge branch 'dev-stable' into dev-stable 2024-05-07 01:59:26 +02:00
Abdallah Ammar
2a8b9e544b working on aos debug 2024-05-07 01:56:14 +02:00
eginer
109a956f0d does not compile but working on it 2024-05-06 18:30:05 +02:00
eginer
76732ff299 merge with Abdallah 2024-05-06 17:34:40 +02:00