LCPQ
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QCaml
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201 Commits

Author SHA1 Message Date
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
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