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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-11-15 18:43:40 +01:00
Commit Graph

24 Commits

Author SHA1 Message Date
a20b22dab7 Preparation of Schwartz screening 2018-01-23 00:48:45 +01:00
4a4809fc7e Inserted overlap 2018-01-22 23:19:24 +01:00
ce59acc326 Working on 1e integrals 2018-01-22 15:27:41 +01:00
e4786b7765 Optimized Zkey 2018-01-20 12:10:32 +01:00
1eadca79b3 Minimal screening 2018-01-20 01:49:50 +01:00
b92eaf9fe5 Cleaning 2018-01-19 23:31:10 +01:00
bba7b6e8e4 Optimizations 2018-01-19 20:20:19 +01:00
0e694adf84 Cleaning 2018-01-19 18:18:11 +01:00
fde8ef7d8c Changed float array to tuple in Coordinate 2018-01-19 18:11:03 +01:00
60e374eb03 ERI tested with QP -> OK 2018-01-19 17:45:55 +01:00
73c8e48731 Optimized ERIs 2018-01-19 03:14:06 +01:00
932d5859fe General RR module 2018-01-18 23:42:48 +01:00
e3e16bd5bd Pretty printing 2018-01-18 17:39:10 +01:00
72eb1ce5c3 Added Angstrom 2018-01-18 14:56:08 +01:00
0687671098 Working on input 2018-01-18 00:21:05 +01:00
97e4a09664 Cleaning 2018-01-17 19:22:30 +01:00
6437c5503a Working on AO shells 2018-01-17 18:19:38 +01:00
dad44067f7 Reading both XYZ and Zmatrix 2018-01-17 15:56:57 +01:00
e909bb9abb Added many files for nuclei 2018-01-02 22:33:17 +01:00
759fa6f097 Added mli files for Nuclei 2018-01-02 22:02:01 +01:00
cfc59a256d Added xyz file parser/lexer 2017-12-31 18:27:58 +01:00
9c51073bca Introduced directory structure 2017-12-31 16:41:04 +01:00
39d2c77243 Update Angular_momentum 2017-12-30 19:14:33 +01:00
2971dd0deb Lexer/Parser for basis sets 2017-12-30 19:06:07 +01:00