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241cd67613
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Makefile OK for notebooks
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2019-11-30 10:41:07 +01:00 |
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6dc872bae9
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Notebook
|
2019-11-26 01:08:31 +01:00 |
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c6d31b809f
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Added SpVec notebook
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2019-11-25 18:44:46 +01:00 |
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35e63bf4fc
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--amend
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2019-11-14 13:00:10 +01:00 |
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08e41378dd
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Rephasing
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2019-11-14 10:58:57 +01:00 |
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f93b2fe0a6
|
Small optimizations
|
2019-11-13 11:07:39 +01:00 |
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61ba79ee59
|
Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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d6dd38d706
|
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
|
Cleaned code
|
2019-10-14 14:16:28 +02:00 |
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|
|
dd98ac29fc
|
FCIF12 OK
|
2019-10-10 02:01:17 +02:00 |
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|
8b49ac8f77
|
Dressed integrals in F12
|
2019-10-03 16:58:15 +02:00 |
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72307bcec8
|
[@tailcall] statements
|
2019-09-10 18:39:14 +02:00 |
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316a3df20d
|
Merge lpqsv26:QCaml
|
2019-08-26 22:58:50 +02:00 |
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4cfb4cd241
|
fixed davidson in f12
|
2019-08-26 22:34:41 +02:00 |
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1e778594ec
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-08-21 23:16:53 +02:00 |
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|
16a0fbacaa
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-08-21 23:16:45 +02:00 |
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|
|
701ac05e23
|
Beryllium singlet/triplet ok
|
2019-08-17 11:48:13 +02:00 |
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|
|
8f9a28f340
|
Working n f12
|
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 |
|
|
|
e9a835d7b8
|
Missing file
|
2019-05-29 09:07:47 +02:00 |
|
|
|
55b58268f8
|
F12 without singles
|
2019-05-29 09:04:43 +02:00 |
|
|
|
f88409bfbd
|
F12 almost OK
|
2019-05-27 17:35:28 +02:00 |
|
|
|
ec19195a6f
|
Cholesky OK
|
2019-05-13 15:54:02 +02:00 |
|
|
|
5289d36b76
|
F12 correct
|
2019-05-09 10:49:53 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
76627c5e95
|
Accelerated 4idx
|
2019-04-05 17:05:04 +02:00 |
|
|
|
37ccd24d3e
|
Accelerated 4idx
|
2019-04-05 16:54:38 +02:00 |
|
|
|
11367c6ff7
|
Handle at_exit with Ctrl-C
|
2019-04-05 15:53:15 +02:00 |
|
|
|
ee98fbb33a
|
Compressed integrals
|
2019-04-05 15:36:47 +02:00 |
|
|
|
0e34c3adca
|
Separated 4, 3 and 2-idx integrals
|
2019-04-05 14:36:47 +02:00 |
|
|
|
a0b84249ec
|
Accelerated direct FCI
|
2019-04-05 10:34:47 +02:00 |
|
|
|
e64e6c73dc
|
Parallel and single-core give exact same result
|
2019-04-04 14:35:13 +02:00 |
|
|
|
e56e01197d
|
Minor changes
|
2019-04-04 13:14:01 +02:00 |
|
|
|
1a4677dc19
|
4-idx node-only
|
2019-04-04 09:14:15 +02:00 |
|
|
|
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 |
|
|
|
c2ead899d9
|
Accelerated direct FCI
|
2019-04-03 22:27:41 +02:00 |
|
|
|
5e399dac44
|
Accelerated direct FCI
|
2019-04-03 22:17:20 +02:00 |
|
|
|
43ee562711
|
Accelerated FCI
|
2019-04-03 18:46:59 +02:00 |
|
|
|
4de337619f
|
FCI with direct davidson
|
2019-04-03 18:09:13 +02:00 |
|
