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

230 Commits

Author SHA1 Message Date
Anthony Scemama c8b1170270 Added multipole integrals in run_integrals 2020-09-25 16:17:43 +02:00
Anthony Scemama 1ff2505f03 Removed Schwartz screening 2020-09-25 16:00:20 +02:00
Anthony Scemama 5456852b0e Less allocations in localization 2020-07-10 00:20:30 +02:00
Anthony Scemama 158d149036 Optimizations in localization 2020-07-09 23:25:38 +02:00
Anthony Scemama 16658180f3 factorization in multipoles 2020-07-09 23:06:24 +02:00
Yann Damour 666fd04369 merge localization 2020-07-08 11:37:43 +02:00
Anthony Scemama 7b9bb6aca6 F12 with modifiable parameters 2020-05-08 01:16:55 +02:00
Anthony Scemama 6b6dc3af24 mu_erf propagated from input 2020-05-08 01:12:31 +02:00
Anthony Scemama 7fe02354f2 Added range_separation and f12 to Basis 2020-05-08 00:40:13 +02:00
Anthony Scemama 29eb18bc19 Renamed mu_erf into range_separation 2020-05-08 00:33:43 +02:00
Anthony Scemama 520e4fc1c4 Merlin 2020-05-05 00:29:00 +02:00
Anthony Scemama d7be3ac86e Fixed multipoles 2020-04-19 23:24:52 +02:00
Anthony Scemama 28e6241346 Working n multipole integrals 2020-04-19 18:38:14 +02:00
Anthony Scemama eb2cd547fa Added AOBasis.values 2020-04-19 16:54:26 +02:00
Anthony Scemama 0b1c375fe0 Added values of ContractedShell 2020-04-17 00:36:50 +02:00
Anthony Scemama 11151c997e Introduced multipole integrals 2020-04-16 19:49:23 +02:00
Anthony Scemama c01b984277 Added missing ERI_lr.ml file 2020-03-27 18:23:56 +01:00
Anthony Scemama 4269327046 Fixed tests 2020-03-27 15:54:03 +01:00
Anthony Scemama 938935425f Erf integrals correct, but mu needs to be checked 2020-03-26 19:49:29 +01:00
Anthony Scemama ffcccba188 map optimizations 2020-03-26 17:43:11 +01:00
Anthony Scemama 9660eed87f Preparing tests for Erf integrals 2020-03-26 16:24:41 +01:00
Anthony Scemama 4e8efef264 Added ScreenedERI 2020-02-17 19:45:53 +01:00
Anthony Scemama cd3304aef8 Fixed parser 2020-02-06 11:10:18 +01:00
Anthony Scemama 13fcc8e6fa Improved GAMESS/US parser 2020-02-05 12:15:47 +01:00
Anthony Scemama 3991f7e212 Revert changes + make clean 2020-01-20 09:42:16 +01:00
Anthony Scemama a5bde36dcc Fixing bug on mac 2020-01-17 11:26:03 +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 0462e19117 Removed duplicated code 2019-10-24 11:25:49 +02:00
Anthony Scemama 72307bcec8 [@tailcall] statements 2019-09-10 18:39:14 +02:00
Anthony Scemama 16a0fbacaa Merge branch 'master' of gitlab.com:scemama/QCaml 2019-08-21 23:16:45 +02:00
Anthony Scemama 91a2ec1288 Introduced phantom types for Bohr/Angstrom 2019-06-18 14:29:57 +02:00
Anthony Scemama d1efe67e5a Working on f12. 2019-05-07 17:00:44 +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 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 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 0a6b8e30a4 Fixed f12 integrals 2019-03-23 14:54:59 +01:00
Anthony Scemama 3874dd1d95 Moved 4-idx into FourIndex.mli 2019-03-21 00:44:10 +01:00
Anthony Scemama 4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
Anthony Scemama 98d213a0ad CAS+EN2 works for multiple determinants 2019-03-19 15:05:58 +01:00
Anthony Scemama bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
Anthony Scemama 56839c3332 Added Zero_m_parameters 2019-03-12 14:07:59 +01:00
Anthony Scemama 8bfee5f8cf Cleaned TwoElectronRRVectorized.ml 2019-03-12 13:48:55 +01:00