LCPQ
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QCaml
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413 Commits 3 Branches 0 Tags 14 MiB
Commit Graph

74 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 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 db00f8e27f Cleaning in TwoElectronRR.ml 2019-03-12 13:23:26 +01:00
Anthony Scemama b5b6010bbf Introduced ShellPairCouples in ERI 2018-03-27 19:26:32 +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 a50ffd83f8 List of shell pairs 2018-03-20 19:02:58 +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 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 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 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 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 e72a88b106 Filtered shell quartets 2018-02-11 02:40:47 +01:00
Anthony Scemama 943dfa9935 Optimizations 2018-02-10 03:37:00 +01:00
Anthony Scemama 365735d111 Working on contraction 2018-02-09 20:18:53 +01:00
Anthony Scemama 7bcc910edf Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
Anthony Scemama eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +01:00
Anthony Scemama f964e30098 Removed arrays 2018-02-06 17:13:25 +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 08df6eddec Recursive Boys function + removed zerom cache 2018-02-02 21:55:41 +01:00