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99742b85ac
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AngularMomentum has + and -
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2018-03-14 21:58:55 +01:00 |
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e54a5e034a
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Hash table for zkey_array
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2018-03-13 18:24:00 +01:00 |
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e3d8582caa
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documentation
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2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
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Checks on Zkey
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2018-03-09 00:08:12 +01:00 |
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f139be5286
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Documentation
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2018-03-06 18:25:54 +01:00 |
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db9aff95d3
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Documentation
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2018-03-03 22:29:08 +01:00 |
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f95d9740b6
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Documentation
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2018-03-03 22:13:14 +01:00 |
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ac3f079330
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Working on Element.mli
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2018-03-03 21:33:32 +01:00 |
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6f633fe37e
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Zkey.mli
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2018-03-03 21:19:50 +01:00 |
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eb2d7998e2
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Documentation
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2018-02-26 10:43:21 +01:00 |
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47a85dec71
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CLeaning Zkey
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2018-02-25 01:40:12 +01:00 |
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24d2eb7e47
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Documentation
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2018-02-25 00:53:09 +01:00 |
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8918f49302
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Documentation
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2018-02-24 23:57:38 +01:00 |
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c23821e098
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Added HartreeFock
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2018-02-23 18:44:31 +01:00 |
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e1da54cd67
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Working on documenation
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2018-02-23 18:41:30 +01:00 |
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d7d018b3ea
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Cleaning
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2018-02-23 16:40:35 +01:00 |
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23389acfc8
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Hartree-Fock OK
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2018-02-22 18:20:45 +01:00 |
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82561b2420
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Introduced TRR for maxm>10
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2018-02-22 01:48:30 +01:00 |
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90481d296b
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TRR and Gc
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2018-02-22 01:38:47 +01:00 |
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5fd94119f6
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Working on HF
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2018-02-21 17:06:24 +01:00 |
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0455da3b46
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Nuclear repulsion
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2018-02-20 23:54:48 +01:00 |
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34edda6317
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Working {x;y;z;tot}
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2018-02-19 17:32:44 +01:00 |
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27d775614f
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Cleaning
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2018-02-19 11:24:25 +01:00 |
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7b8be87bfc
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1d arrays
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2018-02-14 20:00:12 +01:00 |
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5161cd8226
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Updated keys by removing zarith
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2018-02-14 19:23:23 +01:00 |
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c430ad24c9
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Clean
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2018-02-14 18:08:43 +01:00 |
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ade45cd49d
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A lot of cleaning
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2018-02-13 17:36:25 +01:00 |
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a892f2f125
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private type
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2018-02-13 13:55:16 +01:00 |
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fe3fcd7a12
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Schwartz in VectorRR
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2018-02-12 00:56:32 +01:00 |
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7bcc910edf
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Swapping of 2 electrons for HRR
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2018-02-09 10:49:27 +01:00 |
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6e2c5130ca
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Optimized Incomplete Gamma
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2018-02-09 01:32:07 +01:00 |
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5e87c5edef
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Indentation
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2018-02-03 19:01:30 +01:00 |
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08df6eddec
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Recursive Boys function + removed zerom cache
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2018-02-02 21:55:41 +01:00 |
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49c503fa55
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Optimization
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2018-02-02 01:25:10 +01:00 |
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fb8fff6ee1
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Optimization
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2018-02-02 00:04:35 +01:00 |
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9365e69488
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Optimized gamma_q
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2018-02-01 23:00:22 +01:00 |
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91f1dacaf4
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removed GSL dependency
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2018-02-01 22:53:00 +01:00 |
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d93729deff
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gamma function from libm
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2018-02-01 22:39:23 +01:00 |
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daf96d567b
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Erf
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2018-02-01 22:19:23 +01:00 |
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b5ee17ca3e
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Boys
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2018-02-01 19:10:20 +01:00 |
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c666878dcd
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Fast 00
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2018-02-01 19:06:29 +01:00 |
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5cc48e59d7
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Accelerated HRR and VRR
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2018-01-24 16:29:48 +01:00 |
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fdf6b02043
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Accelerated Zkey
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2018-01-23 23:52:57 +01:00 |
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4a4809fc7e
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Inserted overlap
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2018-01-22 23:19:24 +01:00 |
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e4786b7765
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Optimized Zkey
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2018-01-20 12:10:32 +01:00 |
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1eadca79b3
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Minimal screening
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2018-01-20 01:49:50 +01:00 |
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bba7b6e8e4
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Optimizations
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2018-01-19 20:20:19 +01:00 |
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0e694adf84
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Cleaning
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2018-01-19 18:18:11 +01:00 |
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fde8ef7d8c
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Changed float array to tuple in Coordinate
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2018-01-19 18:11:03 +01:00 |
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60e374eb03
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ERI tested with QP -> OK
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2018-01-19 17:45:55 +01:00 |
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73c8e48731
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Optimized ERIs
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2018-01-19 03:14:06 +01:00 |
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932d5859fe
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General RR module
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2018-01-18 23:42:48 +01:00 |
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e3e16bd5bd
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Pretty printing
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2018-01-18 17:39:10 +01:00 |
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72eb1ce5c3
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Added Angstrom
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2018-01-18 14:56:08 +01:00 |
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97e4a09664
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Cleaning
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2018-01-17 19:22:30 +01:00 |
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6437c5503a
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Working on AO shells
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2018-01-17 18:19:38 +01:00 |
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dad44067f7
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Reading both XYZ and Zmatrix
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2018-01-17 15:56:57 +01:00 |
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e909bb9abb
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Added many files for nuclei
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2018-01-02 22:33:17 +01:00 |
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9c51073bca
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Introduced directory structure
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2017-12-31 16:41:04 +01:00 |
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