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44a7729f65
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H_ finished in CCSD
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2024-07-01 19:00:27 +02:00 |
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d3c1994c64
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H_vv
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2024-07-01 18:04:48 +02:00 |
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860121d404
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H_oo on GPU
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2024-06-29 02:59:51 +02:00 |
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Abdallah Ammar
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73066b4ac5
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issue with linking with CUDA
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2024-06-29 01:16:48 +02:00 |
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b467bef6dd
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Forgot file
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2024-06-28 21:37:14 +02:00 |
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c7df9a72cc
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Fixing again actions
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2024-06-28 21:32:04 +02:00 |
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a5f4f0516e
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Fixing compile
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2024-06-28 17:40:01 +02:00 |
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85b1035cfb
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Working on CCSD
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2024-06-28 17:33:08 +02:00 |
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d3d89022bc
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Move GPU modules to plugins
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2024-06-28 16:51:23 +02:00 |
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Abdallah Ammar
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461e2164f8
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few modif in TC int
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2024-06-28 15:04:34 +02:00 |
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caec518384
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Added Nvidia module
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2024-06-28 14:53:48 +02:00 |
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fa6d141949
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Introducing GPU in CCSD
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2024-06-27 15:45:52 +02:00 |
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6c02ac0f0b
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Separated gpu and gpu_arch
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2024-06-27 12:07:48 +02:00 |
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5d80cb7b2d
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Separated gpu and gpu_arch
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2024-06-27 12:06:06 +02:00 |
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AbdAmmar
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48c54fc20e
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Merge pull request #38 from QuantumPackage/dev-stable
Dev stable
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2024-06-26 20:18:24 +02:00 |
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a9d2f0e188
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Working on TC ints. Not well tested
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2024-06-26 17:55:56 +02:00 |
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dd75250bb6
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Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into dev-stable
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2024-06-26 15:50:07 +02:00 |
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Abdallah Ammar
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1d0bac25d0
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v0
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2024-06-26 15:31:44 +02:00 |
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a2f4bc218d
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GPU acceleration selection in configure
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2024-06-26 13:44:45 +02:00 |
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Abdallah Ammar
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646607ada4
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1st commit
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2024-06-26 11:15:30 +02:00 |
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AbdAmmar
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0c9245d1b3
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Merge pull request #37 from QuantumPackage/dev-stable
Dev stable
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2024-06-26 08:27:56 +02:00 |
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7e45c517d9
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Introducing gpu_x86
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2024-06-25 18:32:44 +02:00 |
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42746e17ef
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-06-20 17:27:24 +02:00 |
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b6b169c1cd
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Updated documentation
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2024-06-20 17:27:21 +02:00 |
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4b578d9849
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mmap is now shared in cholesky
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2024-06-20 13:43:46 +02:00 |
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c6712b0d60
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Merge branch 'master' into dev-stable
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2024-06-18 13:27:21 +02:00 |
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f671c669f8
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Use less memory in Cholesky
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2024-06-17 18:13:45 +02:00 |
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e876f635d6
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Asyc Fortran I/O
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2024-06-14 16:26:23 +02:00 |
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d89682cb7e
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Improved disk access in Cholesky
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2024-06-13 18:03:31 +02:00 |
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70317b2a15
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Put mo_integrals_cache_shift in EZFIO
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2024-06-13 14:54:32 +02:00 |
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acc0b97fba
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Inline past_d1 and past_d2
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2024-06-13 13:29:38 +02:00 |
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7ecc086cac
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Introduce hij_cache in PT2
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2024-06-12 14:59:26 +02:00 |
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90c3db3103
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Accelerated cache
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2024-06-11 14:38:50 +02:00 |
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82654efdf9
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Optimized get_integrals
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2024-06-11 13:06:32 +02:00 |
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a4516fb8f9
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Accelerated cache-map access
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2024-06-11 12:12:14 +02:00 |
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47b8070339
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Cache map in integer*4
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2024-06-11 11:53:11 +02:00 |
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10fb3a0636
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Introducing dgemm and dgemv to get integrals
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2024-06-10 18:23:45 +02:00 |
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bd534589e1
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Building mo cache from cholesky
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2024-06-10 17:36:14 +02:00 |
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7e1ed69eef
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Starting Cholesky transition
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2024-06-07 18:03:51 +02:00 |
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ca98a6b529
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Fixed previous commit
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2024-06-07 16:46:25 +02:00 |
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b080a7a5e9
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Clean Cholesky MO
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2024-06-07 16:34:14 +02:00 |
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1b8e680c59
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Merge branch 'dev-stable' into cholesky
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2024-06-07 16:11:20 +02:00 |
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e55390c70c
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Type error in cholesky
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2024-06-07 16:11:10 +02:00 |
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f58df5e816
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Added do_mo_cholesky
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2024-06-07 16:09:53 +02:00 |
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af8973770e
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Typo in mmap
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2024-06-07 14:39:34 +02:00 |
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6ae162b6c9
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Disk-based cholesky OK
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2024-06-07 14:33:13 +02:00 |
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38aa8ef547
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Update ccsd_space_orb_sub.irp.f
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2024-06-06 16:36:45 +02:00 |
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2241096a64
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Trying to improve mmap performance
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2024-06-06 13:53:30 +02:00 |
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36a2f0b46f
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Fixed cholesky
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2024-06-05 03:16:55 +02:00 |
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19286bede4
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Initialization
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2024-06-05 02:51:12 +02:00 |
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