LCPQ
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QCaml
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245 Commits 3 Branches 0 Tags 14 MiB
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245 Commits

Author SHA1 Message Date
Anthony Scemama ecf61058f9 S2 is programmed in CI 2019-02-22 19:19:11 +01:00
Anthony Scemama f2794fa54e FCI OK 2019-02-22 00:18:32 +01:00
Anthony Scemama 47691d0a0a Determinant space OK 2019-02-20 19:43:16 +01:00
Anthony Scemama e634e84e87 Spindet_space ok with frozen core 2019-02-20 18:28:03 +01:00
Anthony Scemama ccb4967993 Cleaned AO Basis 2019-02-20 18:24:44 +01:00
Anthony Scemama 8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
Anthony Scemama b858e8a4b8 Added Anderson's algorithm 2019-02-19 17:36:07 +01:00
Anthony Scemama cc000f6bba Double excitations 2019-02-18 19:45:41 +01:00
Anthony Scemama f94f54e4d9 Single excitations 2019-02-18 15:39:26 +01:00
Anthony Scemama 13921fef0a Single/Double excitation operators 2019-02-18 12:41:54 +01:00
Anthony Scemama add68968b6 Double excitation operators 2019-02-16 11:05:38 +01:00
Anthony Scemama 1c5cca608f Single excitation operator 2019-02-16 10:36:56 +01:00
Anthony Scemama e34208f00f Documentation 2019-02-16 10:21:54 +01:00
Anthony Scemama 6711bc6b99 Fixed tests in determinants 2019-02-16 10:09:42 +01:00
Anthony Scemama 796c696a8a Working on determinants 2019-02-15 23:37:52 +01:00
Anthony Scemama 7dbbf1a352 Improved Spindeterminant 2019-02-15 23:11:37 +01:00
Anthony Scemama 13005634fb Creation/Annihilation operators 2019-02-15 16:25:47 +01:00
Anthony Scemama 5b0f7b1ce5 Working on determinants 2019-02-15 13:48:48 +01:00
Anthony Scemama c8c00e1cf9 Fixed makefile for doc 2019-02-15 11:08:10 +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 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