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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
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minor changes
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2019-06-19 14:04:57 +02:00 |
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91a2ec1288
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Introduced phantom types for Bohr/Angstrom
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2019-06-18 14:29:57 +02:00 |
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5df7cecd9f
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Modified integrals
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2019-05-29 16:43:44 +02:00 |
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e9a835d7b8
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Missing file
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2019-05-29 09:07:47 +02:00 |
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55b58268f8
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F12 without singles
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2019-05-29 09:04:43 +02:00 |
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f88409bfbd
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F12 almost OK
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2019-05-27 17:35:28 +02:00 |
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ec19195a6f
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Cholesky OK
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2019-05-13 15:54:02 +02:00 |
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5289d36b76
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F12 correct
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2019-05-09 10:49:53 +02:00 |
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d1efe67e5a
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Working on f12.
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2019-05-07 17:00:44 +02:00 |
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dea45d7b52
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Working on pivoted LDL
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2019-05-07 16:59:40 +02:00 |
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c517a6d6a5
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Working on pivoted Cholesky
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2019-04-12 18:48:23 +02:00 |
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41fde2d11a
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Added Cholesky
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2019-04-12 17:53:00 +02:00 |
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81edd8966d
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Better error message
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2019-04-05 18:05:56 +02:00 |
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76627c5e95
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Accelerated 4idx
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2019-04-05 17:05:04 +02:00 |
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37ccd24d3e
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Accelerated 4idx
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2019-04-05 16:54:38 +02:00 |
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11367c6ff7
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Handle at_exit with Ctrl-C
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2019-04-05 15:53:15 +02:00 |
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ee98fbb33a
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Compressed integrals
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2019-04-05 15:36:47 +02:00 |
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0e34c3adca
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Separated 4, 3 and 2-idx integrals
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2019-04-05 14:36:47 +02:00 |
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a0b84249ec
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Accelerated direct FCI
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2019-04-05 10:34:47 +02:00 |
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e64e6c73dc
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Parallel and single-core give exact same result
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2019-04-04 14:35:13 +02:00 |
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e56e01197d
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Minor changes
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2019-04-04 13:14:01 +02:00 |
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1a4677dc19
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4-idx node-only
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2019-04-04 09:14:15 +02:00 |
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72422d84b5
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Updated configure
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2019-04-04 00:38:57 +02:00 |
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1933e560d2
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Updated configure
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2019-04-04 00:38:05 +02:00 |
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1a9f1ac54b
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Accelerated FCI
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2019-04-04 00:28:29 +02:00 |
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34033829e4
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Working on CI
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2019-04-03 23:09:20 +02:00 |
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c2ead899d9
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Accelerated direct FCI
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2019-04-03 22:27:41 +02:00 |
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5e399dac44
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Accelerated direct FCI
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2019-04-03 22:17:20 +02:00 |
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43ee562711
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Accelerated FCI
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2019-04-03 18:46:59 +02:00 |
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4de337619f
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FCI with direct davidson
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2019-04-03 18:09:13 +02:00 |
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f00a490b5e
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Split and join matrices
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2019-04-02 14:34:37 +02:00 |
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3c3b2f14ab
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Working on CI
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2019-04-02 11:54:04 +02:00 |
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5bd2edde7b
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Fixed SharedMemory
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2019-04-01 16:05:43 +02:00 |
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dce6e3fb66
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Added SharedMemory
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2019-04-01 15:21:22 +02:00 |
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4a6f23dcdd
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Added SharedMemory
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2019-04-01 15:20:17 +02:00 |
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db70b22629
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Prepared inter-node
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2019-03-29 23:39:47 +01:00 |
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0897beabd5
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Added Node module in parallel
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2019-03-29 23:15:57 +01:00 |
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1896d9c45f
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Reduced RAM in F12
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2019-03-29 19:01:51 +01:00 |
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33387b6c24
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Memory mapped 4idx
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2019-03-29 17:38:19 +01:00 |
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2342f15b5f
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Broadcast for large arrays
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2019-03-28 23:38:15 +01:00 |
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0321b53ec3
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F12CI with parallel dressing
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2019-03-28 10:32:54 +01:00 |
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f77b7f07d5
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Matrix product in batches
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2019-03-28 09:37:43 +01:00 |
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69faafb6f7
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FCIF12 OK for 2 electrons
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2019-03-26 18:02:22 +01:00 |
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0e34cde735
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Generalized F12
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2019-03-26 10:38:50 +01:00 |
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