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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 20:33:36 +01:00
Commit Graph

160 Commits

Author SHA1 Message Date
cc3ae9b8a3 Pretty printers 2018-03-15 15:25:49 +01:00
99742b85ac AngularMomentum has + and - 2018-03-14 21:58:55 +01:00
e54a5e034a Hash table for zkey_array 2018-03-13 18:24:00 +01:00
e3d8582caa documentation 2018-03-09 00:12:00 +01:00
7d0f8efffa Checks on Zkey 2018-03-09 00:08:12 +01:00
f139be5286 Documentation 2018-03-06 18:25:54 +01:00
db9aff95d3 Documentation 2018-03-03 22:29:08 +01:00
f95d9740b6 Documentation 2018-03-03 22:13:14 +01:00
ac3f079330 Working on Element.mli 2018-03-03 21:33:32 +01:00
6f633fe37e Zkey.mli 2018-03-03 21:19:50 +01:00
eb2d7998e2 Documentation 2018-02-26 10:43:21 +01:00
47a85dec71 CLeaning Zkey 2018-02-25 01:40:12 +01:00
24d2eb7e47 Documentation 2018-02-25 00:53:09 +01:00
8918f49302 Documentation 2018-02-24 23:57:38 +01:00
c23821e098 Added HartreeFock 2018-02-23 18:44:31 +01:00
e1da54cd67 Working on documenation 2018-02-23 18:41:30 +01:00
d7d018b3ea Cleaning 2018-02-23 16:40:35 +01:00
23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
82561b2420 Introduced TRR for maxm>10 2018-02-22 01:48:30 +01:00
90481d296b TRR and Gc 2018-02-22 01:38:47 +01:00
5fd94119f6 Working on HF 2018-02-21 17:06:24 +01:00
0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
34edda6317 Working {x;y;z;tot} 2018-02-19 17:32:44 +01:00
27d775614f Cleaning 2018-02-19 11:24:25 +01:00
7b8be87bfc 1d arrays 2018-02-14 20:00:12 +01:00
5161cd8226 Updated keys by removing zarith 2018-02-14 19:23:23 +01:00
c430ad24c9 Clean 2018-02-14 18:08:43 +01:00
ade45cd49d A lot of cleaning 2018-02-13 17:36:25 +01:00
a892f2f125 private type 2018-02-13 13:55:16 +01:00
fe3fcd7a12 Schwartz in VectorRR 2018-02-12 00:56:32 +01:00
7bcc910edf Swapping of 2 electrons for HRR 2018-02-09 10:49:27 +01:00
6e2c5130ca Optimized Incomplete Gamma 2018-02-09 01:32:07 +01:00
5e87c5edef Indentation 2018-02-03 19:01:30 +01:00
08df6eddec Recursive Boys function + removed zerom cache 2018-02-02 21:55:41 +01:00
49c503fa55 Optimization 2018-02-02 01:25:10 +01:00
fb8fff6ee1 Optimization 2018-02-02 00:04:35 +01:00
9365e69488 Optimized gamma_q 2018-02-01 23:00:22 +01:00
91f1dacaf4 removed GSL dependency 2018-02-01 22:53:00 +01:00
d93729deff gamma function from libm 2018-02-01 22:39:23 +01:00
daf96d567b Erf 2018-02-01 22:19:23 +01:00
b5ee17ca3e Boys 2018-02-01 19:10:20 +01:00
c666878dcd Fast 00 2018-02-01 19:06:29 +01:00
5cc48e59d7 Accelerated HRR and VRR 2018-01-24 16:29:48 +01:00
fdf6b02043 Accelerated Zkey 2018-01-23 23:52:57 +01:00
4a4809fc7e Inserted overlap 2018-01-22 23:19:24 +01:00
e4786b7765 Optimized Zkey 2018-01-20 12:10:32 +01:00
1eadca79b3 Minimal screening 2018-01-20 01:49:50 +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
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
9c51073bca Introduced directory structure 2017-12-31 16:41:04 +01:00