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• 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
• a2f4bc218d GPU acceleration selection in configure Anthony Scemama 2024-06-26 13:44:45 +0200
• 646607ada4 1st commit Abdallah Ammar 2024-06-26 11:15:30 +0200
• 0c9245d1b3
  Merge pull request #37 from QuantumPackage/dev-stable AbdAmmar 2024-06-26 08:27:56 +0200
• 7e45c517d9 Introducing gpu_x86 Anthony Scemama 2024-06-25 18:32:44 +0200
• 42746e17ef Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-06-20 17:27:24 +0200
• b6b169c1cd Updated documentation Anthony Scemama 2024-06-20 17:27:21 +0200
• 4b578d9849 mmap is now shared in cholesky Anthony Scemama 2024-06-20 13:43:46 +0200
• c6712b0d60 Merge branch 'master' into dev-stable Anthony Scemama 2024-06-18 13:27:21 +0200
• f671c669f8 Use less memory in Cholesky Anthony Scemama 2024-06-17 14:57:48 +0200
• e876f635d6 Asyc Fortran I/O Anthony Scemama 2024-06-14 16:26:23 +0200
• d89682cb7e Improved disk access in Cholesky Anthony Scemama 2024-06-13 17:50:27 +0200
• 70317b2a15 Put mo_integrals_cache_shift in EZFIO Anthony Scemama 2024-06-13 14:54:32 +0200
• acc0b97fba Inline past_d1 and past_d2 Anthony Scemama 2024-06-13 13:29:38 +0200
• 7ecc086cac Introduce hij_cache in PT2 Anthony Scemama 2024-06-12 14:59:26 +0200
• 90c3db3103 Accelerated cache Anthony Scemama 2024-06-11 14:38:50 +0200
• 82654efdf9 Optimized get_integrals Anthony Scemama 2024-06-11 13:06:32 +0200
• a4516fb8f9 Accelerated cache-map access Anthony Scemama 2024-06-11 12:12:14 +0200
• 47b8070339 Cache map in integer*4 Anthony Scemama 2024-06-11 11:53:11 +0200
• 10fb3a0636 Introducing dgemm and dgemv to get integrals Anthony Scemama 2024-06-10 18:23:45 +0200
• bd534589e1 Building mo cache from cholesky Anthony Scemama 2024-06-10 17:36:14 +0200
• 7e1ed69eef Starting Cholesky transition Anthony Scemama 2024-06-07 18:03:51 +0200
• ca98a6b529 Fixed previous commit Anthony Scemama 2024-06-07 16:46:25 +0200
• b080a7a5e9 Clean Cholesky MO Anthony Scemama 2024-06-07 16:34:14 +0200
• 1b8e680c59 Merge branch 'dev-stable' into cholesky Anthony Scemama 2024-06-07 16:11:20 +0200
• e55390c70c Type error in cholesky Anthony Scemama 2024-06-07 16:11:10 +0200
• f58df5e816 Added do_mo_cholesky Anthony Scemama 2024-06-07 16:09:53 +0200
• af8973770e Typo in mmap Anthony Scemama 2024-06-07 14:39:34 +0200
• 6ae162b6c9 Disk-based cholesky OK Anthony Scemama 2024-06-07 14:33:13 +0200
• 38aa8ef547
  Update ccsd_space_orb_sub.irp.f Anthony Scemama 2024-06-06 16:36:45 +0200
• 2241096a64 Trying to improve mmap performance Anthony Scemama 2024-06-06 13:53:30 +0200
• 36a2f0b46f Fixed cholesky Anthony Scemama 2024-06-05 03:16:55 +0200
• 19286bede4 Initialization Anthony Scemama 2024-06-05 02:51:12 +0200
• b9f041e5e5 More I/O in Cholesky Anthony Scemama 2024-06-04 19:31:39 +0200
• c95a0b2d87 Disk-based cholesky Anthony Scemama 2024-06-04 16:15:09 +0200
• 2a9b8c56a1 omp_lib was a bad idea... Anthony Scemama 2024-06-04 11:32:56 +0200
• 5c97da45c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-06-04 11:24:39 +0200
• c1ca673a6f Added omp_lib.F file Anthony Scemama 2024-06-04 11:24:25 +0200
• 1b48f30c27 merged eginer 2024-06-02 19:18:19 +0200
• ff59e9efcc added print in src/ao_two_e_ints/cholesky.irp.f eginer 2024-06-02 19:16:56 +0200
• 38d386d36c Debug cholesky Anthony Scemama 2024-06-02 19:03:05 +0200
• b743201efe Use integer*8 in cholesky Anthony Scemama 2024-05-31 20:50:30 +0200
• 0a3d462510 Clean up openmp in cholesky Anthony Scemama 2024-05-31 20:30:48 +0200
• 0dca6cfde4 block size in cholesky Anthony Scemama 2024-05-31 20:20:04 +0200
• b773a361b2 fixed uninitialized variable in cholesky' Anthony Scemama 2024-05-31 20:07:29 +0200
• ed8cfdc599 Added print of the error bar in (T) Anthony Scemama 2024-05-27 12:58:07 +0200
• 09d9a814d2 Added stop in (T) Anthony Scemama 2024-05-27 11:38:57 +0200
• 4d18a0124e changed the default in mu_of_r_potential eginer 2024-05-27 10:23:47 +0200
• 1e886ac128 implemented the f_hf_sparse for open systems in basis set correction eginer 2024-05-27 10:21:29 +0200
• 70745cbeaa added sparse cholesky mu_of_r eginer 2024-05-23 14:45:33 +0200
• 00a9fdc1b6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-23 10:17:48 +0200
• 49a96d4400 added f_hf_cholesky without big storage in memory eginer 2024-05-23 10:17:31 +0200
• 70f8019960 removed stupid print in tc_keywords/EZFIO.cfg eginer 2024-05-23 10:02:46 +0200
• 29da3b6542 bypass one_e_tr_dm_mo for large mo_num & n_states AbdAmmar 2024-05-23 00:45:56 +0200
• 957dc8b502 removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f Emmanuel Giner LCT 2024-05-22 17:32:56 +0200
• 3600c3c5ca removed stupid dead link for PYSCF_EOMCC.py eginer 2024-05-22 17:02:26 +0200
• 4dd4762505 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-22 17:01:52 +0200
• fca30b9479 minor modifs eginer 2024-05-21 13:01:48 +0200
• 6fb0f2a58e modified scripts/get_fci_tc_conv.sh according to new printing eginer 2024-05-21 12:53:55 +0200
• 723ab06fe3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-21 12:27:40 +0200
• 8c4183cf6e
  Merge pull request #337 from QuantumPackage/dev-spher_harm Emmanuel Giner 2024-05-21 12:27:20 +0200
• 112f113ccb fixed forgotten stuffs in normal_order_old/NEED dev-spher_harm eginer 2024-05-21 12:26:30 +0200
• a6824a4fe8
  Merge pull request #336 from QuantumPackage/dev-stable Emmanuel Giner 2024-05-21 12:02:42 +0200
• ce042fbd78 basis set correction with cholesky works for hf eginer 2024-05-21 12:01:28 +0200
• c6a6163944 added f_hf with cholesky by default eginer 2024-05-16 17:57:00 +0200
• 8eea5d7f7f fixed a bug in cholesk_ao_transp eginer 2024-05-15 15:41:35 +0200
• 6e2f28b97f COLLAPSE(4) -> COLLAPSE(3) Abdallah Ammar 2024-05-11 10:27:03 +0200
• 812e75982b minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f eginer 2024-05-10 17:23:51 +0200
• 2af293fd29 minor modifs in BH jastrows eginer 2024-05-08 17:38:54 +0200
• a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints eginer 2024-05-08 17:26:48 +0200
• 22241d5b33 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-07 21:07:33 +0200
• 42fdb3c435 it works with new routines for pt2 tc eginer 2024-05-07 20:52:10 +0200
• 687259c25f working on the matrix elements both eginer 2024-05-07 20:32:48 +0200
• 18fd70f1b8 added get_d1_transp.irp.f eginer 2024-05-07 20:18:24 +0200
• b7787f5e6d trying to speed up the PT2 in TC by transposing the array of tc integrals eginer 2024-05-07 19:43:05 +0200
• 17ae4d8fe2 added tc_progs eginer 2024-05-07 18:27:09 +0200
• 9c0350ef35
  Merge pull request #36 from QuantumPackage/dev-stable AbdAmmar 2024-05-07 01:59:34 +0200
• a2f03ffe94
  Merge branch 'dev-stable' into dev-stable AbdAmmar 2024-05-07 01:59:26 +0200
• 2a8b9e544b working on aos debug Abdallah Ammar 2024-05-07 01:56:14 +0200
• 366afb2933 compiling after some cleaning eginer 2024-05-06 18:53:20 +0200
• b749796d93 still not compiling eginer 2024-05-06 18:33:29 +0200
• 109a956f0d does not compile but working on it eginer 2024-05-06 18:30:05 +0200
• fceee0dac4 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-05-06 18:22:06 +0200
• b14325fef4 Introducing qmckl Anthony Scemama 2024-05-06 18:21:58 +0200
• 7335e29784 updated get_fci_tc_conv.sh eginer 2024-05-06 17:47:48 +0200
• 76732ff299 merge with Abdallah eginer 2024-05-06 17:34:40 +0200
• 310872e177 Merge branch 'AbdAmmar-dev-stable' into dev-stable Anthony Scemama 2024-05-06 17:32:56 +0200
• a1eb62f66d Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable Anthony Scemama 2024-05-06 17:32:37 +0200
• 96f2312bec Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-05-03 16:24:22 +0200
• 13785b267c fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f eginer 2024-05-03 11:34:30 +0200
• bd8d45b99b FIXED BUG IN OPTIM J_BH Abdallah Ammar 2024-05-02 17:18:45 +0200
• 944c41b101 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-05-02 16:22:43 +0200
• 425e7e4ee0 Changed symetric_fock_tc into symmetric_fock_tc Anthony Scemama 2024-05-02 16:22:01 +0200
• 1c2b737586 Fixed Warning with nproc Anthony Scemama 2024-05-02 16:05:13 +0200
• 23acd603d0 removed diag_three_elem_hf Abdallah Ammar 2024-05-01 23:17:36 +0200
• fd7a3c08ac fixed conf Abdallah Ammar 2024-05-01 23:14:39 +0200
• d43d960b1a TC-SCF CLEANED Abdallah Ammar 2024-05-01 21:52:00 +0200