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
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486 Commits

Author SHA1 Message Date
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 fdf6b02043 Accelerated Zkey 2018-01-23 23:52:57 +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 bba7b6e8e4 Optimizations 2018-01-19 20:20:19 +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 72eb1ce5c3 Added Angstrom 2018-01-18 14:56:08 +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 e909bb9abb Added many files for nuclei 2018-01-02 22:33:17 +01:00
Anthony Scemama 759fa6f097 Added mli files for Nuclei 2018-01-02 22:02:01 +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
Anthony Scemama 39d2c77243 Update Angular_momentum 2017-12-30 19:14:33 +01:00
Anthony Scemama 2971dd0deb Lexer/Parser for basis sets 2017-12-30 19:06:07 +01:00