LCPQ
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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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486 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

486 Commits

Author SHA1 Message Date
Anthony Scemama f95d9740b6 Documentation 2018-03-03 22:13:14 +01:00
Anthony Scemama ac3f079330 Working on Element.mli 2018-03-03 21:33:32 +01:00
Anthony Scemama 6f633fe37e Zkey.mli 2018-03-03 21:19:50 +01:00
Anthony Scemama eb2d7998e2 Documentation 2018-02-26 10:43:21 +01:00
Anthony Scemama 47a85dec71 CLeaning Zkey 2018-02-25 01:40:12 +01:00
Anthony Scemama 24d2eb7e47 Documentation 2018-02-25 00:53:09 +01:00
Anthony Scemama 8918f49302 Documentation 2018-02-24 23:57:38 +01:00
Anthony Scemama c23821e098 Added HartreeFock 2018-02-23 18:44:31 +01:00
Anthony Scemama e1da54cd67 Working on documenation 2018-02-23 18:41:30 +01:00
Anthony Scemama d7d018b3ea Cleaning 2018-02-23 16:40:35 +01:00
Anthony Scemama 738da438ea Tuning 2018-02-23 15:02:23 +01:00
Anthony Scemama d56f1c0ff2 Minor changes 2018-02-23 03:25:25 +01:00
Anthony Scemama 32c7c4e6c4 Loop over m 2018-02-23 02:02:53 +01:00
Anthony Scemama fd1b05c4ec Removed TRR 2018-02-23 00:58:54 +01:00
Anthony Scemama 23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
Anthony Scemama 2ae07e13df Removed TRR 2018-02-22 09:57:43 +01:00
Anthony Scemama 82561b2420 Introduced TRR for maxm>10 2018-02-22 01:48:30 +01:00
Anthony Scemama 90481d296b TRR and Gc 2018-02-22 01:38:47 +01:00
Anthony Scemama 4b527c6356 Introduced TRR 2018-02-21 20:21:45 +01:00
Anthony Scemama 0207cc7497 Cleaning in ERI 2018-02-21 17:27:31 +01:00
Anthony Scemama 5fd94119f6 Working on HF 2018-02-21 17:06:24 +01:00
Anthony Scemama 0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
Anthony Scemama 34edda6317 Working {x;y;z;tot} 2018-02-19 17:32:44 +01:00
Anthony Scemama 27d775614f Cleaning 2018-02-19 11:24:25 +01:00
Anthony Scemama 7b8be87bfc 1d arrays 2018-02-14 20:00:12 +01:00
Anthony Scemama 5161cd8226 Updated keys by removing zarith 2018-02-14 19:23:23 +01:00
Anthony Scemama c430ad24c9 Clean 2018-02-14 18:08:43 +01:00
Anthony Scemama ade45cd49d A lot of cleaning 2018-02-13 17:36:25 +01:00
Anthony Scemama a892f2f125 private type 2018-02-13 13:55:16 +01:00
Anthony Scemama fe3fcd7a12 Schwartz in VectorRR 2018-02-12 00:56:32 +01:00
Anthony Scemama cf075946e8 Accelerated vectorized RR 2018-02-12 00:05:33 +01:00
Anthony Scemama 264181ebd1 Accelerated scalar RR 2018-02-12 00:02:12 +01:00
Anthony Scemama 8c35202b29 Accelerated scalar RR 2018-02-11 18:51:35 +01:00
Anthony Scemama bc5587c8f0 Fixed xyz file reader 2018-02-11 18:12:58 +01:00
Anthony Scemama f17a72428b Indent 2018-02-11 02:41:55 +01:00
Anthony Scemama e72a88b106 Filtered shell quartets 2018-02-11 02:40:47 +01:00
Anthony Scemama e79674ae1e Filtered shell quartets 2018-02-11 02:30:19 +01:00
Anthony Scemama 92596d872b Optimized 2018-02-11 01:25:56 +01:00
Anthony Scemama 1677007e48 Better vectorization 2018-02-11 01:06:42 +01:00
Anthony Scemama 03380374a1 Better vectorization 2018-02-11 01:05:30 +01:00
Anthony Scemama 58d0e65b4e Better vectorization 2018-02-11 00:05:56 +01:00
Anthony Scemama 7415033b64 Less allocations 2018-02-10 23:31:37 +01:00
Anthony Scemama 346db83439 Less allocations 2018-02-10 22:19:13 +01:00
Anthony Scemama 943dfa9935 Optimizations 2018-02-10 03:37:00 +01:00
Anthony Scemama 9e9fe01f8d Removed Mat and Vec 2018-02-10 01:53:41 +01:00
Anthony Scemama 032f1a0913 Working on contraction 2018-02-10 00:43:29 +01:00
Anthony Scemama 365735d111 Working on contraction 2018-02-09 20:18:53 +01:00
Anthony Scemama 5420d41503 Removed CD.(k) 2018-02-09 12:57:42 +01:00
Anthony Scemama 7bcc910edf Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
Anthony Scemama e148515f91 Optimized 0m 2018-02-09 02:01:26 +01:00