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QCaml
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67 Commits

Author SHA1 Message Date
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 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 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 57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +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 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 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 5d73ec5144 ContractedAtomicShell 2018-03-20 14:11:31 +01:00
Anthony Scemama 7cccb60549 ShellPair option 2018-03-15 19:35:10 +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 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 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 34edda6317 Working {x;y;z;tot} 2018-02-19 17:32:44 +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 58d0e65b4e Better vectorization 2018-02-11 00:05:56 +01:00
Anthony Scemama 943dfa9935 Optimizations 2018-02-10 03:37:00 +01:00
Anthony Scemama 9e9fe01f8d Removed Mat and Vec 2018-02-10 01:53:41 +01:00
Anthony Scemama 365735d111 Working on contraction 2018-02-09 20:18:53 +01:00
Anthony Scemama e148515f91 Optimized 0m 2018-02-09 02:01:26 +01:00
Anthony Scemama 730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
Anthony Scemama 659a9a3fcf Working on contracted shell pairs 2018-02-08 01:00:54 +01:00
Anthony Scemama eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +01:00
Anthony Scemama d7c3c9f6b7 Introducing unique shell pairs 2018-02-07 13:33:25 +01:00
Anthony Scemama 5b4d49773d Documentation 2018-02-06 18:12:19 +01:00
Anthony Scemama 666a4f4f69 Fixed ERI 2018-02-06 15:49:17 +01:00
Anthony Scemama 925cdf693f Working on Nuclear integrals 2018-02-03 23:26:20 +01:00
Anthony Scemama 5e87c5edef Indentation 2018-02-03 19:01:30 +01:00
Anthony Scemama e3aecbff7d Merge branch 'tuples' 2018-02-03 18:39:14 +01:00
Anthony Scemama 6c6bcb462f vrr0 OK 2018-02-03 17:11:26 +01:00
Anthony Scemama 45361068a2 Introducing monocentric 2018-02-03 16:41:29 +01:00