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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-11-14 01:53:39 +01:00
Commit Graph

32 Commits

Author SHA1 Message Date
5f3c514c79 Improved documentation 2021-01-01 18:35:37 +01:00
fccf76180e Improved Makefile 2021-01-01 18:07:06 +01:00
08bd5303d9 Added HTML documentation 2021-01-01 17:05:25 +01:00
73a5cf6ca2 MP2 OK 2021-01-01 16:39:33 +01:00
0838da5bcc Added build_doc 2020-12-27 16:36:25 +01:00
51b1d0d002 Better tests 2020-12-07 14:12:35 +01:00
58d4c2695a Initial new repo 2020-09-26 12:02:53 +02:00
17c9aef254 Opam package 2018-03-28 01:50:19 +02:00
8aaf6da208 Documentation and printing 2018-03-16 00:23:47 +01:00
f139be5286 Documentation 2018-03-06 18:25:54 +01:00
209dadb633 Documentation 2018-03-06 00:47:33 +01:00
8918f49302 Documentation 2018-02-24 23:57:38 +01:00
0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
92596d872b Optimized 2018-02-11 01:25:56 +01:00
49c503fa55 Optimization 2018-02-02 01:25:10 +01:00
fb8fff6ee1 Optimization 2018-02-02 00:04:35 +01:00
d93729deff gamma function from libm 2018-02-01 22:39:23 +01:00
f3d03cd424 Accelerated norm function 2018-02-01 16:09:04 +01:00
148052025c Array of m 2018-01-31 14:37:51 +01:00
9262688642 Optimizations 2018-01-29 23:44:48 +01:00
8c8ea8363a Fixed 2018-01-24 16:34:50 +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
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
0687671098 Working on input 2018-01-18 00:21:05 +01:00
dad44067f7 Reading both XYZ and Zmatrix 2018-01-17 15:56:57 +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