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QCaml
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206 Commits

Author SHA1 Message Date
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
Anthony Scemama db00f8e27f Cleaning in TwoElectronRR.ml 2019-03-12 13:23:26 +01:00
Anthony Scemama 6d78d155f4 Added functor for Two-electron integrals 2019-03-08 17:47:58 +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 56e146f790 Open-shell FCI OK 2019-02-26 12:47:23 +01:00
Anthony Scemama 4452d445f5 Working on parallelism 2019-02-25 14:37:20 +01:00
Anthony Scemama 47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
Anthony Scemama ccb4967993 Cleaned AO Basis 2019-02-20 18:24:44 +01:00
Anthony Scemama de9ed73735 Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml 2019-01-15 15:18:22 +01:00
Anthony Scemama e250864a19 Minor changes 2019-01-15 15:18:01 +01:00
Anthony Scemama a194a1d61f Choosing MPI or not at configuration 2019-01-15 15:17:34 +01:00
Anthony Scemama 881db3a586 Better load balancing 2018-10-23 16:11:15 +02:00
Anthony Scemama 56c8737019 Optimized parallel ERI 2018-10-23 14:37:02 +02:00
Anthony Scemama 1d4560418e Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
Anthony Scemama 4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00
Anthony Scemama 955f9d014b Added tests for AOBasis 2018-07-05 00:39:44 +02:00
Anthony Scemama 26bcd62db4 Added small_core function 2018-07-04 18:08:38 +02:00
Anthony Scemama f94a5ac268 Nuclei for T2 2018-06-29 16:04:40 +02:00
Anthony Scemama e4a3e1da97 Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
Anthony Scemama c1a53f40e8 Added MatrixOnBasis 2018-06-13 19:03:42 +02:00
Anthony Scemama 9e5933f0d0 Introduced AOBasis 2018-06-13 17:49:58 +02:00
Anthony Scemama d954d5ecdb Parallel integrals with Parmap and Zmq 2018-06-01 14:42:47 +02:00
Anthony Scemama 7c7e79285a Parallel integrals with Parmap and Zmq 2018-06-01 14:34:28 +02:00
Anthony Scemama 25b3c41c50 Documentation 2018-05-30 09:46:57 +02:00