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f93b2fe0a6
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Small optimizations
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2019-11-13 11:07:39 +01:00 |
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36800c6d79
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Fix 3e contributions
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2019-11-05 17:14:37 +01:00 |
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3b372f89e7
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Added three-e contrbutions
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2019-11-05 01:30:55 +01:00 |
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61ba79ee59
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Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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d6dd38d706
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-10-27 21:13:54 +01:00 |
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a1349ea69e
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Changed data structure of sparse_vector
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2019-10-24 23:08:24 +02:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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286bcaba5a
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Cleaned code
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2019-10-14 14:16:28 +02:00 |
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dd98ac29fc
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FCIF12 OK
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2019-10-10 02:01:17 +02:00 |
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8b49ac8f77
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Dressed integrals in F12
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2019-10-03 16:58:15 +02:00 |
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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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316a3df20d
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Merge lpqsv26:QCaml
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2019-08-26 22:58:50 +02:00 |
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4cfb4cd241
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fixed davidson in f12
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2019-08-26 22:34:41 +02:00 |
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1e778594ec
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-08-21 23:16:53 +02:00 |
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16a0fbacaa
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-08-21 23:16:45 +02:00 |
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701ac05e23
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Beryllium singlet/triplet ok
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2019-08-17 11:48:13 +02:00 |
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8f9a28f340
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Working n f12
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2019-08-05 13:24:41 +02:00 |
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58f51dbecf
|
minor changes
|
2019-06-19 14:04:57 +02:00 |
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91a2ec1288
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
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5df7cecd9f
|
Modified integrals
|
2019-05-29 16:43:44 +02:00 |
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e9a835d7b8
|
Missing file
|
2019-05-29 09:07:47 +02:00 |
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55b58268f8
|
F12 without singles
|
2019-05-29 09:04:43 +02:00 |
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f88409bfbd
|
F12 almost OK
|
2019-05-27 17:35:28 +02:00 |
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ec19195a6f
|
Cholesky OK
|
2019-05-13 15:54:02 +02:00 |
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5289d36b76
|
F12 correct
|
2019-05-09 10:49:53 +02:00 |
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d1efe67e5a
|
Working on f12.
|
2019-05-07 17:00:44 +02:00 |
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dea45d7b52
|
Working on pivoted LDL
|
2019-05-07 16:59:40 +02:00 |
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c517a6d6a5
|
Working on pivoted Cholesky
|
2019-04-12 18:48:23 +02:00 |
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|
41fde2d11a
|
Added Cholesky
|
2019-04-12 17:53:00 +02:00 |
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|
81edd8966d
|
Better error message
|
2019-04-05 18:05:56 +02:00 |
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76627c5e95
|
Accelerated 4idx
|
2019-04-05 17:05:04 +02:00 |
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37ccd24d3e
|
Accelerated 4idx
|
2019-04-05 16:54:38 +02:00 |
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11367c6ff7
|
Handle at_exit with Ctrl-C
|
2019-04-05 15:53:15 +02:00 |
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|
ee98fbb33a
|
Compressed integrals
|
2019-04-05 15:36:47 +02:00 |
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|
0e34c3adca
|
Separated 4, 3 and 2-idx integrals
|
2019-04-05 14:36:47 +02:00 |
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|
a0b84249ec
|
Accelerated direct FCI
|
2019-04-05 10:34:47 +02:00 |
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|
|
e64e6c73dc
|
Parallel and single-core give exact same result
|
2019-04-04 14:35:13 +02:00 |
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|
e56e01197d
|
Minor changes
|
2019-04-04 13:14:01 +02:00 |
|
|
|
1a4677dc19
|
4-idx node-only
|
2019-04-04 09:14:15 +02:00 |
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|
72422d84b5
|
Updated configure
|
2019-04-04 00:38:57 +02:00 |
|
|
|
1933e560d2
|
Updated configure
|
2019-04-04 00:38:05 +02:00 |
|
|
|
1a9f1ac54b
|
Accelerated FCI
|
2019-04-04 00:28:29 +02:00 |
|
|
|
34033829e4
|
Working on CI
|
2019-04-03 23:09:20 +02:00 |
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|
c2ead899d9
|
Accelerated direct FCI
|
2019-04-03 22:27:41 +02:00 |
|
|
|
5e399dac44
|
Accelerated direct FCI
|
2019-04-03 22:17:20 +02:00 |
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|
43ee562711
|
Accelerated FCI
|
2019-04-03 18:46:59 +02:00 |
|
|
|
4de337619f
|
FCI with direct davidson
|
2019-04-03 18:09:13 +02:00 |
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|
f00a490b5e
|
Split and join matrices
|
2019-04-02 14:34:37 +02:00 |
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|
3c3b2f14ab
|
Working on CI
|
2019-04-02 11:54:04 +02:00 |
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|
|
5bd2edde7b
|
Fixed SharedMemory
|
2019-04-01 16:05:43 +02:00 |
|
