LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity
486 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

58 Commits

Author SHA1 Message Date
Anthony Scemama 2d1e6672d5 Merge branch 'master' of gitlab.com:scemama/QCaml 2020-03-27 18:24:08 +01:00
Anthony Scemama 0e2325bdf4 Improved EN 2020-03-27 18:20:56 +01:00
Anthony Scemama ffcccba188 map optimizations 2020-03-26 17:43:11 +01:00
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 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 08e41378dd Rephasing 2019-11-14 10:58:57 +01:00
Anthony Scemama 61ba79ee59 Added three-e contrbutions 2019-11-04 23:51:47 +01:00
Anthony Scemama 72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
Anthony Scemama f88409bfbd F12 almost OK 2019-05-27 17:35:28 +02:00
Anthony Scemama a0b84249ec Accelerated direct FCI 2019-04-05 10:34:47 +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 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 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 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 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
Anthony Scemama 4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
Anthony Scemama 08e8b494ea Accelerated Haa 2019-03-19 19:07:55 +01:00
Anthony Scemama 98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
Anthony Scemama 963441b434 CAS+EN OK for 1 det 2019-03-19 00:10:34 +01:00
Anthony Scemama e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
Anthony Scemama bf3ffb652d PT2 is not working yet 2019-03-18 19:17:15 +01:00
Anthony Scemama 2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
Anthony Scemama 0f2285b557 Improved arbitrary space 2019-03-04 23:27:08 +01:00
Anthony Scemama ce49b45449 Reimplemented arbitrary space 2019-03-03 01:43:04 +01:00
Anthony Scemama cadfbb1eef Warn when nested parallel regions are found 2019-03-02 19:46:03 +01:00
Anthony Scemama 58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
Anthony Scemama 59a51737e7 Reduced memory in fci 2019-03-02 17:05:15 +01:00
Anthony Scemama 622650a280 Acceleration 2019-02-28 22:52:20 +01:00
Anthony Scemama 61a237c444 Fixed typo 2019-02-28 22:37:09 +01:00
Anthony Scemama 4e65d70a52 Improved parallel 2019-02-28 22:21:54 +01:00
Anthony Scemama ac45b0b0cb Cleaning 2019-02-28 19:37:54 +01:00
Anthony Scemama bb677d4f3a Accelerated CI 2019-02-28 19:03:01 +01:00
Anthony Scemama e1aafcbd32 spin fci 2019-02-28 16:55:50 +01:00