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a894986631
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abort if cc_update_method is unknown
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2024-09-28 12:01:53 +02:00 |
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efcd7420ba
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Precision in HF energy
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2024-09-27 15:38:14 +02:00 |
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6c275d54ef
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Fix intent
|
2024-07-09 22:14:19 +02:00 |
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9ad69bb27d
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GPU accelerated CCSD
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2024-07-09 03:27:54 +02:00 |
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f09e91cb22
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Working on CCSD GPU
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2024-07-09 02:59:26 +02:00 |
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5b1e5f84e6
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Working on r2
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2024-07-04 14:52:09 +02:00 |
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a788426aa5
|
Working on r2
|
2024-07-04 12:01:16 +02:00 |
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7ceb8fdcca
|
Finished r1
|
2024-07-03 18:24:13 +02:00 |
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92fe3a6f84
|
Working on r1
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2024-07-02 18:36:19 +02:00 |
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447cdcd907
|
Working on r1
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2024-07-02 17:22:41 +02:00 |
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2bead959d0
|
Fxied GPU interface for gfortran
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2024-07-02 13:58:19 +02:00 |
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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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b467bef6dd
|
Forgot file
|
2024-06-28 21:37:14 +02:00 |
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a5f4f0516e
|
Fixing compile
|
2024-06-28 17:40:01 +02:00 |
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85b1035cfb
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Working on CCSD
|
2024-06-28 17:33:08 +02:00 |
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caec518384
|
Added Nvidia module
|
2024-06-28 14:53:48 +02:00 |
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fa6d141949
|
Introducing GPU in CCSD
|
2024-06-27 15:45:52 +02:00 |
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5d80cb7b2d
|
Separated gpu and gpu_arch
|
2024-06-27 12:06:06 +02:00 |
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c6712b0d60
|
Merge branch 'master' into dev-stable
|
2024-06-18 13:27:21 +02:00 |
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38aa8ef547
|
Update ccsd_space_orb_sub.irp.f
|
2024-06-06 16:36:45 +02:00 |
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ed8cfdc599
|
Added print of the error bar in (T)
|
2024-05-27 12:58:07 +02:00 |
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09d9a814d2
|
Added stop in (T)
|
2024-05-27 11:38:57 +02:00 |
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cf479a80af
|
Avoid divergence in (T)
|
2024-04-17 18:06:53 +02:00 |
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e35e65ea2c
|
Abs in CCSD
|
2024-04-17 11:40:00 +02:00 |
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b22c835ec8
|
Add nthreads_pt2 to (T)
|
2024-04-03 16:59:15 +02:00 |
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d93b529b36
|
Improve (T)
|
2024-04-03 11:49:55 +02:00 |
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4f296efb66
|
Fixed qp_export_as_tgz
|
2023-12-05 17:19:47 +01:00 |
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e2416a2d68
|
Fix openMP compilation in CCSD
|
2023-08-21 10:05:48 +02:00 |
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2201733dbe
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-08-21 09:56:09 +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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467f756379
|
Optimized A1 in CCSD
|
2023-07-16 20:04:17 +02:00 |
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4ad7765127
|
Minor changes
|
2023-07-12 18:56:13 +02:00 |
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fba2fefb19
|
Moved loop
|
2023-07-12 18:33:18 +02:00 |
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d4574f24d9
|
Reduced memory in CCSD
|
2023-07-12 12:34:48 +02:00 |
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1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
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8c65e01eed
|
I/O in Cholesky
|
2023-07-11 17:31:58 +02:00 |
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|
64ee4eab75
|
Removed all vvv in CCSD
|
2023-07-11 15:13:01 +02:00 |
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|
326dbe7740
|
Removed vvov
|
2023-07-10 23:32:43 +02:00 |
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|
44956060e7
|
Removed vvv arrays
|
2023-07-10 22:50:15 +02:00 |
|
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|
9ce6eb78c8
|
Cholesky in CCSD
|
2023-07-10 13:30:51 +02:00 |
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|
905d88529f
|
Reduced memory in cholesky SCF
|
2023-07-07 17:47:51 +02:00 |
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|
e82220a6a4
|
Working on Cholesky CCSD
|
2023-07-06 02:12:42 +02:00 |
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|
|
94b1ae138b
|
Cleaning
|
2023-07-05 00:40:48 +02:00 |
|
|
|
119779595a
|
Accelerate Cholesky CCSD
|
2023-07-04 23:43:26 +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 |
|
|
|
faf43331ed
|
Fix segfault in CC
|
2023-07-04 01:46:49 +02:00 |
|
|
|
88f168724e
|
fix binary search (T)
|
2023-06-15 14:46:17 +02:00 |
|
