LCPQ
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QCaml
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78 Commits

Author SHA1 Message Date
Anthony Scemama 3991f7e212 Revert changes + make clean 2020-01-20 09:42:16 +01:00
Anthony Scemama a5bde36dcc Fixing bug on mac 2020-01-17 11:26:03 +01:00
Anthony Scemama 91a2ec1288 Introduced phantom types for Bohr/Angstrom 2019-06-18 14:29:57 +02:00
Anthony Scemama bb0b52f4ea F12 integrals 2019-03-13 22:02:08 +01:00
Anthony Scemama 56839c3332 Added Zero_m_parameters 2019-03-12 14:07:59 +01:00
Anthony Scemama 8bfee5f8cf Cleaned TwoElectronRRVectorized.ml 2019-03-12 13:48:55 +01:00
Anthony Scemama e4a3e1da97 Fixed overflow in Boys function 2018-06-27 13:13:59 +02:00
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 0da6453453 Cleaning 2018-03-20 15:16:24 +01:00
Anthony Scemama 7cccb60549 ShellPair option 2018-03-15 19:35:10 +01:00
Anthony Scemama 03c5d1d64a Introduced PrimitiveShellPair 2018-03-15 18:31:58 +01:00
Anthony Scemama 79f45c4aa2 expo 2018-03-15 10:35:31 +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 47a85dec71 CLeaning Zkey 2018-02-25 01:40:12 +01:00
Anthony Scemama 8918f49302 Documentation 2018-02-24 23:57:38 +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 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 0207cc7497 Cleaning in ERI 2018-02-21 17:27:31 +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 ade45cd49d A lot of cleaning 2018-02-13 17:36:25 +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 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