QCaml

LCPQ/QCaml

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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-21 11:53:31 +01:00

34a18bc529 Forgot file Anthony Scemama 2018-08-04 23:18:32 +0200
9ff27d2639 Added sign in determinants Anthony Scemama 2018-07-20 19:02:56 +0200
4f41af9e31 Four-idx transformation Anthony Scemama 2018-07-20 16:09:06 +0200
955f9d014b Added tests for AOBasis Anthony Scemama 2018-07-05 00:39:17 +0200
381a22d499 Add LICENSE Anthony Scemama 2018-07-04 18:28:17 +0000
125e5dac4c Introduced Alcotest Anthony Scemama 2018-07-04 20:24:51 +0200
4dec632e5a Introduced difference of Fock matrices for SCF convergence Anthony Scemama 2018-07-04 19:21:45 +0200
871cb2b6d8 Accelerated SCF Anthony Scemama 2018-07-04 18:42:26 +0200
26bcd62db4 Added small_core function Anthony Scemama 2018-07-04 18:08:38 +0200
f94a5ac268 Nuclei for T2 Anthony Scemama 2018-06-29 16:04:40 +0200
8ded68a447 Added stream in Four_idx Anthony Scemama 2018-06-28 14:43:24 +0200
e4a3e1da97 Fixed overflow in Boys function Anthony Scemama 2018-06-27 13:13:59 +0200
8e4173bc6e opam Anthony Scemama 2018-06-16 12:12:48 +0200
c1a53f40e8 Added MatrixOnBasis Anthony Scemama 2018-06-13 19:03:42 +0200
9e5933f0d0 Introduced AOBasis Anthony Scemama 2018-06-13 17:49:58 +0200
d954d5ecdb Parallel integrals with Parmap and Zmq Anthony Scemama 2018-06-01 14:42:47 +0200
7c7e79285a Parallel integrals with Parmap and Zmq Anthony Scemama 2018-06-01 14:34:28 +0200
63f0b379de Accelerated FourIdxStorage Anthony Scemama 2018-06-01 10:07:17 +0200
15390759f9 Accelerated RHF Anthony Scemama 2018-05-31 18:50:34 +0200
e81a48dc73 Huckel guess and DIIS OK Anthony Scemama 2018-05-31 17:48:54 +0200
3482e02695 Working on DIIS Anthony Scemama 2018-05-31 16:46:45 +0200
47864a9fb7 Update DIIS.mli Anthony Scemama 2018-05-31 10:56:01 +0200
6d783999af Add DIIS.mli Anthony Scemama 2018-05-31 10:47:31 +0200
07ee916a28 Printing of HF MOs Anthony Scemama 2018-05-30 20:16:18 +0200
eb54ee8ab5 Pretty print RHF Anthony Scemama 2018-05-30 18:07:05 +0200
25b3c41c50 Documentation Anthony Scemama 2018-05-30 09:19:49 +0200
45d0c546ad Spherical works Anthony Scemama 2018-05-30 01:15:45 +0200
57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. Anthony Scemama 2018-05-28 19:58:40 +0200
9599c91959 Working on SphericalToCartesian Anthony Scemama 2018-05-09 20:02:49 +0200
17c9aef254 Opam package Anthony Scemama 2018-03-28 01:50:19 +0200
f4f31db614 Changed integral storage to Float32 Anthony Scemama 2018-03-27 19:32:37 +0200
b5b6010bbf Introduced ShellPairCouples in ERI Anthony Scemama 2018-03-27 19:26:32 +0200
f186b6ef1b Cleaning in ERI Anthony Scemama 2018-03-27 16:32:04 +0200
ab7abda328 Cleaning in ERI Anthony Scemama 2018-03-27 16:31:44 +0200
b5b3e1fc98 Added ERI type Anthony Scemama 2018-03-26 19:15:09 +0200
031408f5ab Added ERI.mli Anthony Scemama 2018-03-26 16:47:08 +0200
0715f56eaf Corrected ordering Anthony Scemama 2018-03-22 00:51:34 +0100
0face5817e More functional Anthony Scemama 2018-03-22 00:29:14 +0100
69b1e10f00 Merge lpqlx139:/home/scemama/QCaml Anthony Scemama 2018-03-21 22:57:14 +0100
1ca670e4b7 Cleaning Anthony Scemama 2018-03-21 22:48:02 +0100
c5a00059f3 fixed Anthony Scemama 2018-03-21 19:43:49 +0100
f10cec8191 Preparing Anthony Scemama 2018-03-21 18:59:00 +0100
3d7ce23182 Introduced atomic_shell_pair_couples Anthony Scemama 2018-03-21 18:54:56 +0100
5ed5d91a9d Introduced shell pair couples Anthony Scemama 2018-03-21 15:01:39 +0100
29d568a47b Optimization Anthony Scemama 2018-03-21 10:59:22 +0100
a50ffd83f8 List of shell pairs Anthony Scemama 2018-03-20 19:02:58 +0100
d4e56ef443 Introducing AtomicShellPair.ml Anthony Scemama 2018-03-20 18:20:40 +0100
0da6453453 Cleaning Anthony Scemama 2018-03-20 15:16:24 +0100
5d73ec5144 ContractedAtomicShell Anthony Scemama 2018-03-20 14:11:31 +0100
8aaf6da208 Documentation and printing Anthony Scemama 2018-03-16 00:23:47 +0100
7cccb60549 ShellPair option Anthony Scemama 2018-03-15 19:35:10 +0100
80f00debe8 Documentation Anthony Scemama 2018-03-15 19:11:59 +0100
03c5d1d64a Introduced PrimitiveShellPair Anthony Scemama 2018-03-15 16:03:43 +0100
cc3ae9b8a3 Pretty printers Anthony Scemama 2018-03-15 15:25:49 +0100
79f45c4aa2 expo Anthony Scemama 2018-03-15 10:26:05 +0100
99742b85ac AngularMomentum has + and - Anthony Scemama 2018-03-14 21:58:55 +0100
e5da95100a Documentation in Basis/PrimitiveShell.mli Anthony Scemama 2018-03-14 21:55:38 +0100
869e10fe6f Added prim in ContractedShell Anthony Scemama 2018-03-14 21:51:27 +0100
6a62b28145 Primitive Shell Anthony Scemama 2018-03-14 16:22:08 +0100
da68c4f187 --amend Anthony Scemama 2018-03-14 14:51:50 +0100
c3287c6368 Cleaning ContractedShellPair Anthony Scemama 2018-03-14 14:39:22 +0100
786b680f40 ContractedShell has now a hidden type Anthony Scemama 2018-03-13 18:56:28 +0100
e54a5e034a Hash table for zkey_array Anthony Scemama 2018-03-13 18:24:00 +0100
e3d8582caa documentation Anthony Scemama 2018-03-09 00:12:00 +0100
7d0f8efffa Checks on Zkey Anthony Scemama 2018-03-09 00:08:12 +0100
7dba59e4cd Removed gamess parser Anthony Scemama 2018-03-08 23:29:08 +0100
f139be5286 Documentation Anthony Scemama 2018-03-06 18:25:48 +0100
209dadb633 Documentation Anthony Scemama 2018-03-06 00:47:33 +0100
db9aff95d3 Documentation Anthony Scemama 2018-03-03 22:29:08 +0100
f95d9740b6 Documentation Anthony Scemama 2018-03-03 22:13:14 +0100
ac3f079330 Working on Element.mli Anthony Scemama 2018-03-03 21:33:32 +0100
6f633fe37e Zkey.mli Anthony Scemama 2018-03-03 21:19:50 +0100
eb2d7998e2 Documentation Anthony Scemama 2018-02-26 10:43:21 +0100
47a85dec71 CLeaning Zkey Anthony Scemama 2018-02-25 01:40:12 +0100
24d2eb7e47 Documentation Anthony Scemama 2018-02-25 00:53:09 +0100
8918f49302 Documentation Anthony Scemama 2018-02-24 23:57:38 +0100
c23821e098 Added HartreeFock Anthony Scemama 2018-02-23 18:44:31 +0100
e1da54cd67 Working on documenation Anthony Scemama 2018-02-23 18:41:30 +0100
d7d018b3ea Cleaning Anthony Scemama 2018-02-23 15:49:27 +0100
738da438ea Tuning Anthony Scemama 2018-02-23 15:02:23 +0100
d56f1c0ff2 Minor changes Anthony Scemama 2018-02-23 03:25:25 +0100
32c7c4e6c4 Loop over m Anthony Scemama 2018-02-23 02:02:53 +0100
fd1b05c4ec Removed TRR Anthony Scemama 2018-02-23 00:58:54 +0100
23389acfc8 Hartree-Fock OK Anthony Scemama 2018-02-22 18:20:45 +0100
2ae07e13df Removed TRR Anthony Scemama 2018-02-22 09:57:43 +0100
82561b2420 Introduced TRR for maxm>10 Anthony Scemama 2018-02-22 01:48:30 +0100
90481d296b TRR and Gc Anthony Scemama 2018-02-22 01:38:47 +0100
4b527c6356 Introduced TRR Anthony Scemama 2018-02-21 20:21:45 +0100
0207cc7497 Cleaning in ERI Anthony Scemama 2018-02-21 17:27:31 +0100
5fd94119f6 Working on HF Anthony Scemama 2018-02-21 17:06:24 +0100
0455da3b46 Nuclear repulsion Anthony Scemama 2018-02-20 23:54:48 +0100
34edda6317 Working {x;y;z;tot} Anthony Scemama 2018-02-19 16:01:13 +0100
27d775614f Cleaning Anthony Scemama 2018-02-19 11:24:15 +0100
7b8be87bfc 1d arrays Anthony Scemama 2018-02-14 20:00:12 +0100
5161cd8226 Updated keys by removing zarith Anthony Scemama 2018-02-14 19:23:23 +0100
c430ad24c9 Clean Anthony Scemama 2018-02-14 18:08:43 +0100
ade45cd49d A lot of cleaning Anthony Scemama 2018-02-13 17:36:25 +0100
a892f2f125 private type Anthony Scemama 2018-02-13 13:55:16 +0100
fe3fcd7a12 Schwartz in VectorRR Anthony Scemama 2018-02-12 00:56:32 +0100
cf075946e8 Accelerated vectorized RR Anthony Scemama 2018-02-12 00:05:33 +0100

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