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QCaml
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230 Commits

Author SHA1 Message Date
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
Anthony Scemama 45d0c546ad Spherical works 2018-05-30 01:15:45 +02:00
Anthony Scemama 57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +02:00
Anthony Scemama 17c9aef254 Opam package 2018-03-28 01:50:19 +02:00
Anthony Scemama f4f31db614 Changed integral storage to Float32 2018-03-27 19:32:37 +02:00
Anthony Scemama b5b6010bbf Introduced ShellPairCouples in ERI 2018-03-27 19:26:32 +02:00
Anthony Scemama f186b6ef1b Cleaning in ERI 2018-03-27 16:42:01 +02:00
Anthony Scemama ab7abda328 Cleaning in ERI 2018-03-27 16:31:44 +02:00
Anthony Scemama b5b3e1fc98 Added ERI type 2018-03-26 19:15:09 +02:00
Anthony Scemama 031408f5ab Added ERI.mli 2018-03-26 16:47:08 +02:00
Anthony Scemama 0715f56eaf Corrected ordering 2018-03-22 00:51:34 +01:00
Anthony Scemama 0face5817e More functional 2018-03-22 00:29:14 +01:00
Anthony Scemama 69b1e10f00 Merge lpqlx139:/home/scemama/QCaml 2018-03-21 22:57:14 +01:00
Anthony Scemama 1ca670e4b7 Cleaning 2018-03-21 22:48:02 +01:00
Anthony Scemama c5a00059f3 fixed 2018-03-21 19:43:49 +01:00
Anthony Scemama f10cec8191 Preparing 2018-03-21 18:59:00 +01:00
Anthony Scemama 3d7ce23182 Introduced atomic_shell_pair_couples 2018-03-21 18:54:56 +01:00
Anthony Scemama 5ed5d91a9d Introduced shell pair couples 2018-03-21 17:28:13 +01:00
Anthony Scemama 29d568a47b Optimization 2018-03-21 10:59:22 +01:00
Anthony Scemama a50ffd83f8 List of shell pairs 2018-03-20 19:02:58 +01:00
Anthony Scemama d4e56ef443 Introducing AtomicShellPair.ml 2018-03-20 18:20:40 +01:00
Anthony Scemama 0da6453453 Cleaning 2018-03-20 15:16:24 +01:00
Anthony Scemama 5d73ec5144 ContractedAtomicShell 2018-03-20 14:11:31 +01:00
Anthony Scemama 8aaf6da208 Documentation and printing 2018-03-16 00:23:47 +01:00
Anthony Scemama 7cccb60549 ShellPair option 2018-03-15 19:35:10 +01:00
Anthony Scemama 80f00debe8 Documentation 2018-03-15 19:11:59 +01:00
Anthony Scemama 03c5d1d64a Introduced PrimitiveShellPair 2018-03-15 18:31:58 +01:00
Anthony Scemama cc3ae9b8a3 Pretty printers 2018-03-15 15:25:49 +01:00
Anthony Scemama 79f45c4aa2 expo 2018-03-15 10:35:31 +01:00
Anthony Scemama 99742b85ac AngularMomentum has + and - 2018-03-14 21:58:55 +01:00
Anthony Scemama e5da95100a Documentation in Basis/PrimitiveShell.mli 2018-03-14 21:55:38 +01:00
Anthony Scemama 869e10fe6f Added prim in ContractedShell 2018-03-14 21:52:34 +01:00
Anthony Scemama 6a62b28145 Primitive Shell 2018-03-14 16:22:08 +01:00
Anthony Scemama da68c4f187 --amend 2018-03-14 14:51:50 +01:00
Anthony Scemama c3287c6368 Cleaning ContractedShellPair 2018-03-14 14:39:22 +01:00
Anthony Scemama 786b680f40 ContractedShell has now a hidden type 2018-03-13 18:56:28 +01:00
Anthony Scemama e54a5e034a Hash table for zkey_array 2018-03-13 18:24:00 +01:00
Anthony Scemama 7d0f8efffa Checks on Zkey 2018-03-09 00:08:12 +01:00
Anthony Scemama 7dba59e4cd Removed gamess parser 2018-03-08 23:29:08 +01:00
Anthony Scemama f139be5286 Documentation 2018-03-06 18:25:54 +01:00
Anthony Scemama 209dadb633 Documentation 2018-03-06 00:47:33 +01:00
Anthony Scemama 47a85dec71 CLeaning Zkey 2018-02-25 01:40:12 +01:00
Anthony Scemama 24d2eb7e47 Documentation 2018-02-25 00:53:09 +01:00
Anthony Scemama 8918f49302 Documentation 2018-02-24 23:57:38 +01:00
Anthony Scemama c23821e098 Added HartreeFock 2018-02-23 18:44:31 +01:00
Anthony Scemama e1da54cd67 Working on documenation 2018-02-23 18:41:30 +01:00
Anthony Scemama d7d018b3ea Cleaning 2018-02-23 16:40:35 +01:00
Anthony Scemama 738da438ea Tuning 2018-02-23 15:02:23 +01:00
Anthony Scemama d56f1c0ff2 Minor changes 2018-02-23 03:25:25 +01:00
Anthony Scemama 32c7c4e6c4 Loop over m 2018-02-23 02:02:53 +01:00
Anthony Scemama fd1b05c4ec Removed TRR 2018-02-23 00:58:54 +01:00
Anthony Scemama 23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
Anthony Scemama 2ae07e13df Removed TRR 2018-02-22 09:57:43 +01:00
Anthony Scemama 82561b2420 Introduced TRR for maxm>10 2018-02-22 01:48:30 +01:00
Anthony Scemama 90481d296b TRR and Gc 2018-02-22 01:38:47 +01:00
Anthony Scemama 4b527c6356 Introduced TRR 2018-02-21 20:21:45 +01:00
Anthony Scemama 0207cc7497 Cleaning in ERI 2018-02-21 17:27:31 +01:00
Anthony Scemama 5fd94119f6 Working on HF 2018-02-21 17:06:24 +01:00
Anthony Scemama 0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
Anthony Scemama 34edda6317 Working {x;y;z;tot} 2018-02-19 17:32:44 +01:00
Anthony Scemama 27d775614f Cleaning 2018-02-19 11:24:25 +01:00
Anthony Scemama 7b8be87bfc 1d arrays 2018-02-14 20:00:12 +01:00
Anthony Scemama 5161cd8226 Updated keys by removing zarith 2018-02-14 19:23:23 +01:00
Anthony Scemama c430ad24c9 Clean 2018-02-14 18:08:43 +01:00
Anthony Scemama ade45cd49d A lot of cleaning 2018-02-13 17:36:25 +01:00
Anthony Scemama a892f2f125 private type 2018-02-13 13:55:16 +01:00
Anthony Scemama fe3fcd7a12 Schwartz in VectorRR 2018-02-12 00:56:32 +01:00
Anthony Scemama cf075946e8 Accelerated vectorized RR 2018-02-12 00:05:33 +01:00
Anthony Scemama 264181ebd1 Accelerated scalar RR 2018-02-12 00:02:12 +01:00
Anthony Scemama 8c35202b29 Accelerated scalar RR 2018-02-11 18:51:35 +01:00
Anthony Scemama f17a72428b Indent 2018-02-11 02:41:55 +01:00
Anthony Scemama e72a88b106 Filtered shell quartets 2018-02-11 02:40:47 +01:00
Anthony Scemama e79674ae1e Filtered shell quartets 2018-02-11 02:30:19 +01:00
Anthony Scemama 92596d872b Optimized 2018-02-11 01:25:56 +01:00
Anthony Scemama 1677007e48 Better vectorization 2018-02-11 01:06:42 +01:00
Anthony Scemama 03380374a1 Better vectorization 2018-02-11 01:05:30 +01:00
Anthony Scemama 58d0e65b4e Better vectorization 2018-02-11 00:05:56 +01:00