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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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eginer
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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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eginer
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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'
|
2024-05-31 20:07:29 +02:00 |
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eginer
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723ab06fe3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-21 12:27:40 +02:00 |
|
eginer
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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 |
|
eginer
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a38bf00975
|
updated default keywords in tc_keywords and ao_twoe_e_ints
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2024-05-08 17:26:48 +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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a3db8bb242
|
Fix ezfio save
|
2023-10-18 09:08:37 +02:00 |
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ad498b073e
|
Added use_only_lr for long-range only integrals
|
2023-10-16 16:29:28 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
|
2023-10-16 16:18:58 +02:00 |
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a4d7648bb0
|
Fix segfault in cholesky due to array syntax
|
2023-08-21 09:56:07 +02:00 |
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1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
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349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
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9e833cc476
|
Improve memory control
|
2023-07-11 22:17:40 +02:00 |
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8c65e01eed
|
I/O in Cholesky
|
2023-07-11 17:31:58 +02:00 |
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d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
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b4a2e9bd76
|
Fixed cholesky for tiny thresholds
|
2023-07-10 23:32:05 +02:00 |
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073aef70b8
|
Inlined function in integrals
|
2023-07-07 21:54:06 +02:00 |
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4237fa888f
|
Get total memory
|
2023-07-07 19:05:46 +02:00 |
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905d88529f
|
Reduced memory in cholesky SCF
|
2023-07-07 17:47:51 +02:00 |
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e35f847341
|
Enabled direct integrals in Cholesky
|
2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
|
Fixed writing MOs for large sizes'
|
2023-07-06 17:13:48 +02:00 |
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|
0132eb87fe
|
Symmetry in cholesky
|
2023-07-05 02:53:28 +02:00 |
|
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|
94b1ae138b
|
Cleaning
|
2023-07-05 00:40:48 +02:00 |
|
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0242e9c376
|
Changed formats E to ES
|
2023-07-04 22:17:31 +02:00 |
|
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|
9b0c270662
|
Block cholesky
|
2023-07-04 10:46:05 +02:00 |
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06720f3f21
|
integer8 in cholesky
|
2023-07-04 01:22:12 +02:00 |
|
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|
837ec89f1b
|
Accelerate Cholesky
|
2023-07-03 21:04:50 +02:00 |
|
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|
3c7a10934f
|
Accelerated Cholesky
|
2023-07-03 19:54:00 +02:00 |
|
|
|
487e85c6ae
|
Cholesky OK
|
2023-07-03 18:19:31 +02:00 |
|
|
|
d911f4eee8
|
Rewrote Cholesky
|
2023-07-03 17:41:34 +02:00 |
|
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|
4d9e28438c
|
Improved I/O in CCSD
|
2023-06-12 14:05:36 +02:00 |
|
Abdallah Ammar
|
82b2d8bd98
|
avoid long name in cosgtos
|
2023-06-02 20:48:23 +02:00 |
|
|
|
6971bf186c
|
Accelerated multiply_poly
|
2023-06-01 21:42:02 +02:00 |
|
