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cbad838a34
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increase hard coded max rank of cholesky for ao_two_e_int
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2025-02-25 16:06:01 +01:00 |
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96e2783d1e
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Add possibility of single precision cholesky vectors
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2025-02-13 15:05:27 +01:00 |
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5cc828c03f
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-27 13:30:53 +01:00 |
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d102c0f54f
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Fix Cholesky H2O 6-31G
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2025-01-27 13:29:42 +01:00 |
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0c6d513bbf
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Implemented single precision for cholesky mo
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2025-01-24 19:07:16 +01:00 |
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25b175df2f
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Fix TREXIO import problems
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2024-11-25 15:08:13 +01:00 |
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b3930d977a
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Improvements to read cholesky integrals from a trexio file
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2024-10-04 21:52:05 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
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2024-09-25 11:11:55 +02:00 |
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316d81e8cf
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fixed termination bug in cholesky for small basis
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2024-09-09 11:49:19 +02:00 |
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edf3a27534
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rank_max
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2024-07-29 16:15:48 +02:00 |
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31028f8979
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fixed some weird dependencies in TC, introduced an AO cholesky 2e function
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2024-07-16 17:44:48 +02:00 |
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cc09f8c61a
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Minor changes in Cholesky
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2024-07-03 14:52:20 +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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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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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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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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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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b9f041e5e5
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More I/O in Cholesky
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2024-06-05 02:28:06 +02:00 |
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c95a0b2d87
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Disk-based cholesky
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2024-06-04 19:10:29 +02:00 |
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1b48f30c27
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merged
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2024-06-02 19:18:19 +02:00 |
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ff59e9efcc
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added print in src/ao_two_e_ints/cholesky.irp.f
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2024-06-02 19:16:56 +02:00 |
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38d386d36c
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Debug cholesky
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2024-06-02 19:03:05 +02:00 |
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b743201efe
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Use integer*8 in cholesky
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2024-05-31 21:46:04 +02:00 |
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0a3d462510
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Clean up openmp in cholesky
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2024-05-31 20:30:48 +02:00 |
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0dca6cfde4
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block size in cholesky
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2024-05-31 20:20:04 +02:00 |
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b773a361b2
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fixed uninitialized variable in cholesky'
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2024-05-31 20:07:29 +02:00 |
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8eea5d7f7f
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fixed a bug in cholesk_ao_transp
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2024-05-15 15:41:35 +02:00 |
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7aff1a33a9
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Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00 |
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a4d7648bb0
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Fix segfault in cholesky due to array syntax
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2023-08-21 09:56:07 +02:00 |
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1e390d8357
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Reduce memory
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2023-07-11 23:50:31 +02:00 |
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349f956e1c
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Super fast cholesky
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2023-07-11 22:33:43 +02:00 |
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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +02:00 |
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8c65e01eed
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I/O in Cholesky
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2023-07-11 17:31:58 +02:00 |
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b4a2e9bd76
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Fixed cholesky for tiny thresholds
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2023-07-10 23:32:05 +02:00 |
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4237fa888f
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Get total memory
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2023-07-07 19:05:46 +02:00 |
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905d88529f
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Reduced memory in cholesky SCF
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2023-07-07 17:47:51 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
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Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00 |
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0132eb87fe
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Symmetry in cholesky
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2023-07-05 02:53:28 +02:00 |
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94b1ae138b
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Cleaning
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2023-07-05 00:40:48 +02:00 |
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0242e9c376
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Changed formats E to ES
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2023-07-04 22:17:31 +02:00 |
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