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QCaml
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48 Commits

Author SHA1 Message Date
Anthony Scemama cd3304aef8 Fixed parser 2020-02-06 11:10:18 +01:00
Anthony Scemama daa408fc9c Improved parallelism in F12 2020-02-05 23:32:55 +01:00
Anthony Scemama 774d977d99 Parallel debugging 2020-02-03 17:35:59 +01:00
Anthony Scemama e493eb28cd Share memory for f12 arrays 2020-01-13 10:54:08 +01:00
Anthony Scemama a20ec08125 Implemented fast f12 in native code 2020-01-12 00:00:01 +01:00
Anthony Scemama bb8654b17c Debugging 2019-11-20 16:42:28 +01:00
Anthony Scemama 28aa42c2f9 Merge branch 'master' of gitlab.com:scemama/QCaml 2019-11-14 10:59:37 +01:00
Anthony Scemama 08e41378dd Rephasing 2019-11-14 10:58:57 +01:00
Anthony Scemama 36800c6d79 Fix 3e contributions 2019-11-05 17:14:37 +01:00
Anthony Scemama 3b372f89e7 Added three-e contrbutions 2019-11-05 01:30:55 +01:00
Anthony Scemama 61ba79ee59 Added three-e contrbutions 2019-11-04 23:51:47 +01:00
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 4cfb4cd241 fixed davidson in f12 2019-08-26 22:34:41 +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 5df7cecd9f Modified integrals 2019-05-29 16:43:44 +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 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 81edd8966d Better error message 2019-04-05 18:05:56 +02:00
Anthony Scemama 1896d9c45f Reduced RAM in F12 2019-03-29 19:01:51 +01:00
Anthony Scemama 0321b53ec3 F12CI with parallel dressing 2019-03-28 10:32:54 +01:00
Anthony Scemama f77b7f07d5 Matrix product in batches 2019-03-28 09:37:43 +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 99f5fe0aef F12 matrix built as a stream 2019-03-25 16:50:36 +01:00
Anthony Scemama e63bec19d1 Fixed expo_s and gamma 2019-03-25 15:47:44 +01:00
Anthony Scemama 7fbab4236f F12 seems ok 2019-03-25 15:20:01 +01:00
Anthony Scemama 075455fc9c Fixed bug in F12 integrals 2019-03-25 10:54:23 +01:00
Anthony Scemama e21aea2b16 Merged 2019-03-25 09:17:13 +01:00
Anthony Scemama 48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +01:00
Anthony Scemama 0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
Anthony Scemama 494b0a2e3c Searching bug in CAS+EN2 2019-03-23 01:06:38 +01:00
Anthony Scemama 2735688efe Davidson F12CI OK 2019-03-22 23:42:35 +01:00
Anthony Scemama b40a9b8db8 Working n F12 2019-03-22 22:42:20 +01:00
Anthony Scemama 29ddf41c0b F12 almost working 2019-03-22 19:15:59 +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 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