LCPQ
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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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419 Commits 3 Branches 0 Tags 14 MiB
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419 Commits

Author SHA1 Message Date
Anthony Scemama 0462e19117 Removed duplicated code 2019-10-24 11:25:49 +02:00
Anthony Scemama 286bcaba5a Cleaned code 2019-10-14 14:16:28 +02:00
Anthony Scemama dd98ac29fc FCIF12 OK 2019-10-10 02:01:17 +02:00
Anthony Scemama 8b49ac8f77 Dressed integrals in F12 2019-10-03 16:58:15 +02:00
Anthony Scemama 72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
Anthony Scemama 316a3df20d Merge lpqsv26:QCaml 2019-08-26 22:58:50 +02:00
Anthony Scemama 4cfb4cd241 fixed davidson in f12 2019-08-26 22:34:41 +02:00
Anthony Scemama 1e778594ec Merge branch 'master' of gitlab.com:scemama/QCaml 2019-08-21 23:16:53 +02:00
Anthony Scemama 16a0fbacaa Merge branch 'master' of gitlab.com:scemama/QCaml 2019-08-21 23:16:45 +02:00
Anthony Scemama 701ac05e23 Beryllium singlet/triplet ok 2019-08-17 11:48:13 +02:00
Anthony Scemama 8f9a28f340 Working n f12 2019-08-05 13:24:41 +02:00
Anthony Scemama 58f51dbecf minor changes 2019-06-19 14:04:57 +02:00
Anthony Scemama 91a2ec1288 Introduced phantom types for Bohr/Angstrom 2019-06-18 14:29:57 +02:00
Anthony Scemama 5df7cecd9f Modified integrals 2019-05-29 16:43:44 +02:00
Anthony Scemama e9a835d7b8 Missing file 2019-05-29 09:07:47 +02:00
Anthony Scemama 55b58268f8 F12 without singles 2019-05-29 09:04:43 +02:00
Anthony Scemama f88409bfbd F12 almost OK 2019-05-27 17:35:28 +02:00
Anthony Scemama ec19195a6f Cholesky OK 2019-05-13 15:54:02 +02:00
Anthony Scemama 5289d36b76 F12 correct 2019-05-09 10:49:53 +02:00
Anthony Scemama d1efe67e5a Working on f12. 2019-05-07 17:00:44 +02:00
Anthony Scemama dea45d7b52 Working on pivoted LDL 2019-05-07 16:59:40 +02:00
Anthony Scemama c517a6d6a5 Working on pivoted Cholesky 2019-04-12 18:48:23 +02:00
Anthony Scemama 41fde2d11a Added Cholesky 2019-04-12 17:53:00 +02:00
Anthony Scemama 81edd8966d Better error message 2019-04-05 18:05:56 +02:00
Anthony Scemama 76627c5e95 Accelerated 4idx 2019-04-05 17:05:04 +02:00
Anthony Scemama 37ccd24d3e Accelerated 4idx 2019-04-05 16:54:38 +02:00
Anthony Scemama 11367c6ff7 Handle at_exit with Ctrl-C 2019-04-05 15:53:15 +02:00
Anthony Scemama ee98fbb33a Compressed integrals 2019-04-05 15:36:47 +02:00
Anthony Scemama 0e34c3adca Separated 4, 3 and 2-idx integrals 2019-04-05 14:36:47 +02:00
Anthony Scemama a0b84249ec Accelerated direct FCI 2019-04-05 10:34:47 +02:00
Anthony Scemama e64e6c73dc Parallel and single-core give exact same result 2019-04-04 14:35:13 +02:00
Anthony Scemama e56e01197d Minor changes 2019-04-04 13:14:01 +02:00
Anthony Scemama 1a4677dc19 4-idx node-only 2019-04-04 09:14:15 +02:00
Anthony Scemama 72422d84b5 Updated configure 2019-04-04 00:38:57 +02:00
Anthony Scemama 1933e560d2 Updated configure 2019-04-04 00:38:05 +02:00
Anthony Scemama 1a9f1ac54b Accelerated FCI 2019-04-04 00:28:29 +02:00
Anthony Scemama 34033829e4 Working on CI 2019-04-03 23:09:20 +02:00
Anthony Scemama c2ead899d9 Accelerated direct FCI 2019-04-03 22:27:41 +02:00
Anthony Scemama 5e399dac44 Accelerated direct FCI 2019-04-03 22:17:20 +02:00
Anthony Scemama 43ee562711 Accelerated FCI 2019-04-03 18:46:59 +02:00
Anthony Scemama 4de337619f FCI with direct davidson 2019-04-03 18:09:13 +02:00
Anthony Scemama f00a490b5e Split and join matrices 2019-04-02 14:34:37 +02:00
Anthony Scemama 3c3b2f14ab Working on CI 2019-04-02 11:54:04 +02:00
Anthony Scemama 5bd2edde7b Fixed SharedMemory 2019-04-01 16:05:43 +02:00
Anthony Scemama dce6e3fb66 Added SharedMemory 2019-04-01 15:21:22 +02:00
Anthony Scemama 4a6f23dcdd Added SharedMemory 2019-04-01 15:20:17 +02:00
Anthony Scemama db70b22629 Prepared inter-node 2019-03-29 23:39:47 +01:00
Anthony Scemama 0897beabd5 Added Node module in parallel 2019-03-29 23:15:57 +01:00
Anthony Scemama 1896d9c45f Reduced RAM in F12 2019-03-29 19:01:51 +01:00
Anthony Scemama 33387b6c24 Memory mapped 4idx 2019-03-29 17:38:19 +01:00