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QCaml
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486 Commits

Author SHA1 Message Date
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
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 e3d8582caa documentation 2018-03-09 00:12:00 +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 db9aff95d3 Documentation 2018-03-03 22:29:08 +01:00