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QCaml
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224 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

224 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 60b4bc6713 Ordering is preserved 2018-10-22 19:10:38 +02:00
Anthony Scemama b95b80000c Farm works 2018-10-22 17:53:13 +02:00
Anthony Scemama 4bcab0647a Changed input list in stream 2018-10-22 13:39:02 +02:00
Anthony Scemama 758c65e31c Farm works 2018-10-22 13:12:43 +02:00
Anthony Scemama 45882e28b1 Forgot files 2018-10-21 23:54:28 +02:00
Anthony Scemama 5195c28950 Debugging Farm 2018-10-21 23:52:41 +02:00
Anthony Scemama 937d75c752 Broadcasts 2018-10-17 18:48:39 +02:00
Anthony Scemama ee52c024e4 Working on broadcasts 2018-10-17 11:58:13 +02:00
Anthony Scemama 0baf509285 Dot product OK 2018-10-17 11:44:28 +02:00
Anthony Scemama 224a87d422 Distributed vector 2018-10-17 10:38:07 +02:00
Anthony Scemama 2ffd82436d Update configure 2018-10-17 10:15:02 +02:00
Anthony Scemama e6c597deeb Scatter OK 2018-10-17 00:56:14 +02:00
Anthony Scemama be47e1c9c3 Working on parallel 2018-10-16 19:09:00 +02:00
Anthony Scemama 408b7692a6 Initiated parallel 2018-10-16 00:27:58 +02:00
Anthony Scemama 883e369b4e Fixed 4-idx 2018-08-05 00:31:48 +02:00
Anthony Scemama 34a18bc529 Forgot file 2018-08-04 23:18:32 +02:00
Anthony Scemama 9ff27d2639 Added sign in determinants 2018-07-20 19:02:56 +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 381a22d499 Add LICENSE 2018-07-04 18:28:17 +00:00
Anthony Scemama 125e5dac4c Introduced Alcotest 2018-07-04 20:24:57 +02:00
Anthony Scemama 4dec632e5a Introduced difference of Fock matrices for SCF convergence 2018-07-04 19:23:19 +02:00
Anthony Scemama 871cb2b6d8 Accelerated SCF 2018-07-04 18:42:26 +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 8ded68a447 Added stream in Four_idx 2018-06-28 14:43:24 +02:00
Anthony Scemama e4a3e1da97 Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
Anthony Scemama 8e4173bc6e opam 2018-06-16 12:12:48 +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 63f0b379de Accelerated FourIdxStorage 2018-06-01 10:26:22 +02:00
Anthony Scemama 15390759f9 Accelerated RHF 2018-05-31 18:50:34 +02:00
Anthony Scemama e81a48dc73 Huckel guess and DIIS OK 2018-05-31 17:48:54 +02:00
Anthony Scemama 3482e02695 Working on DIIS 2018-05-31 16:46:45 +02:00
Anthony Scemama 47864a9fb7 Update DIIS.mli 2018-05-31 10:56:01 +02:00
Anthony Scemama 6d783999af Add DIIS.mli 2018-05-31 10:47:31 +02:00
Anthony Scemama 07ee916a28 Printing of HF MOs 2018-05-30 20:16:18 +02:00
Anthony Scemama eb54ee8ab5 Pretty print RHF 2018-05-30 18:07:05 +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 9599c91959 Working on SphericalToCartesian 2018-05-09 20:02:49 +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