LCPQ
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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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230 Commits

Author SHA1 Message Date
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 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 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 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
Anthony Scemama 730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
Anthony Scemama 659a9a3fcf Working on contracted shell pairs 2018-02-08 01:00:54 +01:00
Anthony Scemama eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +01:00
Anthony Scemama d7c3c9f6b7 Introducing unique shell pairs 2018-02-07 13:33:25 +01:00
Anthony Scemama 5b4d49773d Documentation 2018-02-06 18:12:19 +01:00
Anthony Scemama 8b1b260c90 All one- and two- electron integrals OK 2018-02-06 17:39:14 +01:00
Anthony Scemama f964e30098 Removed arrays 2018-02-06 17:13:25 +01:00
Anthony Scemama cccf8d40b0 Fixed Overlap 2018-02-06 16:33:28 +01:00
Anthony Scemama 666a4f4f69 Fixed ERI 2018-02-06 15:49:17 +01:00
Anthony Scemama 2877a9d492 Nuclear Integrals OK 2018-02-06 12:02:00 +01:00
Anthony Scemama db46395e4e Working on Nuc 2018-02-05 23:31:46 +01:00
Anthony Scemama 6b83e80572 Working on Nuclear ints 2018-02-04 23:46:06 +01:00
Anthony Scemama 925cdf693f Working on Nuclear integrals 2018-02-03 23:26:20 +01:00
Anthony Scemama c836e3a74c Optim 2018-02-03 19:15:56 +01:00
Anthony Scemama 5e87c5edef Indentation 2018-02-03 19:01:30 +01:00
Anthony Scemama 687c023284 Fixed. Correct with QP 2018-02-03 18:53:44 +01:00
Anthony Scemama e3aecbff7d Merge branch 'tuples' 2018-02-03 18:39:14 +01:00
Anthony Scemama d227f5929a Fixed 2018-02-03 18:17:17 +01:00
Anthony Scemama 6c59ebfd05 Vrr OK 2018-02-03 17:16:14 +01:00
Anthony Scemama 6c6bcb462f vrr0 OK 2018-02-03 17:11:26 +01:00
Anthony Scemama 45361068a2 Introducing monocentric 2018-02-03 16:41:29 +01:00
Anthony Scemama c8c793db9a Cleaning 2018-02-02 22:43:56 +01:00
Anthony Scemama 3258a2d093 Cleaning 2018-02-02 22:12:09 +01:00
Anthony Scemama 08df6eddec Recursive Boys function + removed zerom cache 2018-02-02 21:55:41 +01:00
Anthony Scemama 7ee34f3c9f Optimized hash 2018-02-02 21:23:33 +01:00
Anthony Scemama 94ab6f0174 zerom_cache 2018-02-02 21:14:13 +01:00
Anthony Scemama 9a8f440f7a Transposed 0m 2018-02-02 18:51:17 +01:00
Anthony Scemama e9c25e7fe4 Introducing tuples in Vectorized 2018-02-02 12:16:29 +01:00
Anthony Scemama 8993c168d6 Introducing tuples 2018-02-02 11:42:40 +01:00
Anthony Scemama b4ab7c39bd Store ERI in a genarray 2018-02-02 10:10:05 +01:00
Anthony Scemama 49c503fa55 Optimization 2018-02-02 01:25:10 +01:00
Anthony Scemama fb8fff6ee1 Optimization 2018-02-02 00:04:35 +01:00
Anthony Scemama 938e9c18fb Fixed 2018-02-01 17:46:10 +01:00
Anthony Scemama ffc2138419 Merge branch 'master' of lpqlx139:/home/scemama/NewQP 2018-02-01 17:44:19 +01:00
Anthony Scemama a586ccc434 Fixed norm inefficiency 2018-02-01 17:14:34 +01:00
Anthony Scemama f3d03cd424 Accelerated norm function 2018-02-01 16:09:04 +01:00
Anthony Scemama 1aeb890aa9 Optimized vectorized routines 2018-01-31 18:18:11 +01:00
Anthony Scemama 77bdf8ee41 Optimized vectorized routines 2018-01-31 15:05:01 +01:00
Anthony Scemama 148052025c Array of m 2018-01-31 14:37:51 +01:00
Anthony Scemama 803fa3a0d9 Added print: 2018-01-30 22:36:17 +01:00
Anthony Scemama 9c9fc0a9e6 Small optimizations 2018-01-30 14:51:37 +01:00
Anthony Scemama fead8dce5b Optimizations chop 2018-01-30 00:06:04 +01:00
Anthony Scemama b0a6353ade Optimizations swap 2018-01-29 23:51:58 +01:00
Anthony Scemama 9262688642 Optimizations 2018-01-29 23:44:48 +01:00
Anthony Scemama d4242e406e Works 2018-01-29 15:29:38 +01:00
Anthony Scemama 2d759e736e Vectorized 2018-01-29 15:14:16 +01:00
Anthony Scemama bdccd66b1a Vectorizing 2018-01-29 13:39:59 +01:00
Anthony Scemama 8a851eb4ed Working on vectorized code 2018-01-25 13:59:31 +01:00
Anthony Scemama 15ef05a9b1 Working on vectorization 2018-01-25 01:28:10 +01:00
Anthony Scemama 8c8ea8363a Fixed 2018-01-24 16:34:50 +01:00
Anthony Scemama 5cc48e59d7 Accelerated HRR and VRR 2018-01-24 16:29:48 +01:00
Anthony Scemama e9c0a8d0db Working on ERI 2018-01-24 02:14:37 +01:00
Anthony Scemama e0c0ec1353 Schwartz 2018-01-23 19:26:28 +01:00
Anthony Scemama a20b22dab7 Preparation of Schwartz screening 2018-01-23 00:48:45 +01:00
Anthony Scemama 4a4809fc7e Inserted overlap 2018-01-22 23:19:24 +01:00
Anthony Scemama ce59acc326 Working on 1e integrals 2018-01-22 15:27:41 +01:00
Anthony Scemama e4786b7765 Optimized Zkey 2018-01-20 12:10:32 +01:00
Anthony Scemama 1eadca79b3 Minimal screening 2018-01-20 01:49:50 +01:00
Anthony Scemama b92eaf9fe5 Cleaning 2018-01-19 23:31:10 +01:00
Anthony Scemama 0e694adf84 Cleaning 2018-01-19 18:18:11 +01:00
Anthony Scemama fde8ef7d8c Changed float array to tuple in Coordinate 2018-01-19 18:11:03 +01:00
Anthony Scemama 60e374eb03 ERI tested with QP -> OK 2018-01-19 17:45:55 +01:00
Anthony Scemama 73c8e48731 Optimized ERIs 2018-01-19 03:14:06 +01:00
Anthony Scemama 932d5859fe General RR module 2018-01-18 23:42:48 +01:00
Anthony Scemama e3e16bd5bd Pretty printing 2018-01-18 17:39:10 +01:00
Anthony Scemama 0687671098 Working on input 2018-01-18 00:21:05 +01:00
Anthony Scemama 97e4a09664 Cleaning 2018-01-17 19:22:30 +01:00
Anthony Scemama 6437c5503a Working on AO shells 2018-01-17 18:19:38 +01:00
Anthony Scemama dad44067f7 Reading both XYZ and Zmatrix 2018-01-17 15:56:57 +01:00
Anthony Scemama cfc59a256d Added xyz file parser/lexer 2017-12-31 18:27:58 +01:00
Anthony Scemama 9c51073bca Introduced directory structure 2017-12-31 16:41:04 +01:00