LCPQ
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QCaml
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Commit Graph

61 Commits

Author SHA1 Message Date
Anthony Scemama 1ff2505f03 Removed Schwartz screening 2020-09-25 16:00:20 +02:00
Anthony Scemama df59f1c07e Simplified Localization 2020-07-12 02:38:46 +02:00
Anthony Scemama db658c2d9d Fixed variance /(n-1) 2020-07-10 01:16:36 +02:00
Anthony Scemama 152ffee402 Cleaning 2020-07-10 01:11:41 +02:00
Anthony Scemama c4729da2a3 Optimization and cleaning 2020-07-10 01:07:38 +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
Yann Damour 666fd04369 merge localization 2020-07-08 11:37:43 +02:00
Anthony Scemama 6b6dc3af24 mu_erf propagated from input 2020-05-08 01:12:31 +02:00
Anthony Scemama 712115fdcc Merge branch 'master' of gitlab.com:scemama/QCaml 2020-05-05 00:29:06 +02:00
Anthony Scemama 520e4fc1c4 Merlin 2020-05-05 00:29:00 +02:00
Anthony Scemama f283fd33f8 functions ao<->mo 2020-04-30 10:11:10 +02:00
Anthony Scemama 28e6241346 Working n multipole integrals 2020-04-19 18:38:14 +02:00
Anthony Scemama ffcccba188 map optimizations 2020-03-26 17:43:11 +01:00
Anthony Scemama 01b56ea5f8 Removed Schwarz screening in f12 2020-02-06 19:36:57 +01:00
Anthony Scemama 2408ef9268 Introduce Schwarz in F12 2020-02-06 18:56:34 +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 6e6ef8df2d MPI improved and 3-electron F12 optimized 2020-02-05 17:41:57 +01:00
Anthony Scemama 774d977d99 Parallel debugging 2020-02-03 17:35:59 +01:00
Anthony Scemama b0135a48f4 Merge branch 'master' of lpqlx139:~/QCaml 
Conflicts:
	MOBasis/HF12.ml
 2020-01-23 17:31:18 +01:00
Anthony Scemama eabc940ab2 Debugging 2020-01-23 17:30:23 +01:00
Anthony Scemama e9d3d9a1f4 Added Parallel.InterNode 2020-01-23 17:30:01 +01:00
Anthony Scemama 3dcaa33db6 Fixed MPI Broadcast in FCI-f12 2020-01-21 22:31:30 +01:00
Anthony Scemama b8b1d3e1e0 Array access optimization (4idx) 2020-01-21 21:27:40 +01:00
Anthony Scemama 41cfd3e6d4 Debug 2020-01-21 17:43:59 +01:00
Anthony Scemama 581897a08e Parallelization in f12 2020-01-13 18:01:47 +01:00
Anthony Scemama 61ac91e572 Added frozen-core option to run 2020-01-13 11:39:40 +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 c0080617ab Fixed bytecode C binding 2019-12-03 12:25:31 +01:00
Anthony Scemama a03cf66eab Working on nb 2019-12-03 09:13:57 +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 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 48939ed7cf Fixed open shells CAS 2019-03-23 15:54:46 +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 e7780804bf CAS+EN OK 2019-03-18 23:38:01 +01:00
Anthony Scemama 2c8a303e40 Added MP2 2019-03-18 12:41:32 +01:00
Anthony Scemama b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Anthony Scemama 58e1be95e5 Parallelized FCI and 4idx 2019-03-02 18:50:12 +01:00
Anthony Scemama 6e68eef645 A lot of cleaning in HF 2019-03-01 21:56:46 +01:00
Anthony Scemama 56e146f790 Open-shell FCI OK 2019-02-26 12:47:23 +01:00
Anthony Scemama b83b23913e ROHF OK 2019-02-26 12:05:14 +01:00