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

Author SHA1 Message Date
Anthony Scemama 11151c997e Introduced multipole integrals 2020-04-16 19:49:23 +02:00
Anthony Scemama b72a1e251e Added Hartree-Fock guess with projection 2019-03-04 19:01:54 +01:00
Anthony Scemama 4f41af9e31 Four-idx transformation 2018-07-20 16:10:20 +02:00
Anthony Scemama c1a53f40e8 Added MatrixOnBasis 2018-06-13 19:03:42 +02:00
Anthony Scemama 57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +02:00
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 5d73ec5144 ContractedAtomicShell 2018-03-20 14:11:31 +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 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 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 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 5fd94119f6 Working on HF 2018-02-21 17:06:24 +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 365735d111 Working on contraction 2018-02-09 20:18:53 +01:00
Anthony Scemama 730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
Anthony Scemama eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +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 cccf8d40b0 Fixed Overlap 2018-02-06 16:33:28 +01:00
Anthony Scemama 925cdf693f Working on Nuclear integrals 2018-02-03 23:26:20 +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