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
Commit Graph

159 Commits

Author SHA1 Message Date
Anthony Scemama be8b2d8b2b Fixed DIIS 2019-12-05 15:10:14 +01:00
Anthony Scemama c0080617ab Fixed bytecode C binding 2019-12-03 12:25:31 +01:00
Anthony Scemama acb2314be4 Adapt for Notebooks 2019-12-02 14:58:48 +01:00
Anthony Scemama bb8654b17c Debugging 2019-11-20 16:42:28 +01:00
Anthony Scemama 35e63bf4fc --amend 2019-11-14 13:00:10 +01:00
Anthony Scemama 08e41378dd Rephasing 2019-11-14 10:58:57 +01:00
Anthony Scemama f93b2fe0a6 Small optimizations 2019-11-13 11:07:39 +01:00
Anthony Scemama 61ba79ee59 Added three-e contrbutions 2019-11-04 23:51:47 +01:00
Anthony Scemama a1349ea69e Changed data structure of sparse_vector 2019-10-24 23:08:24 +02:00
Anthony Scemama 0462e19117 Removed duplicated code 2019-10-24 11:25:49 +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 16a0fbacaa Merge branch 'master' of gitlab.com:scemama/QCaml 2019-08-21 23:16:45 +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 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 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 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 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 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 4a6f23dcdd Added SharedMemory 2019-04-01 15:20:17 +02:00
Anthony Scemama 33387b6c24 Memory mapped 4idx 2019-03-29 17:38:19 +01:00
Anthony Scemama 69faafb6f7 FCIF12 OK for 2 electrons 2019-03-26 18:02:22 +01:00
Anthony Scemama 0e34cde735 Generalized F12 2019-03-26 10:38:50 +01:00
Anthony Scemama 97eacaba23 Generalized bitstrings 2019-03-26 01:20:17 +01:00
Anthony Scemama b28212a959 Added Bitstring 2019-03-25 19:28:38 +01:00
Anthony Scemama dc50c99b43 Introduced reference PT2 energy 2019-03-22 18:16:41 +01:00
Anthony Scemama e09a9011e4 F12-FCI maybe works 2019-03-22 00:34:00 +01:00
Anthony Scemama 0d935ea354 Not working yet 2019-03-21 21:48:21 +01:00
Anthony Scemama a181c0ff7b F12 amplitudes programmed 2019-03-21 16:44:24 +01:00
Anthony Scemama 7633f01746 Added conjugate-gradient 2019-03-21 16:32:41 +01:00
Anthony Scemama 8e7107cfba Working on F12 2019-03-21 11:02:58 +01:00
Anthony Scemama 3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Anthony Scemama 0bae2bc9d1 Parallelized PT2 2019-03-20 23:10:53 +01:00