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8a851eb4ed
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Working on vectorized code
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2018-01-25 13:59:31 +01:00 |
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15ef05a9b1
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Working on vectorization
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2018-01-25 01:28:10 +01:00 |
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8c8ea8363a
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Fixed
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2018-01-24 16:34:50 +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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e9c0a8d0db
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Working on ERI
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2018-01-24 02:14:37 +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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e0c0ec1353
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Schwartz
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2018-01-23 19:26:28 +01:00 |
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a20b22dab7
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Preparation of Schwartz screening
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2018-01-23 00:48:45 +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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ce59acc326
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Working on 1e integrals
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2018-01-22 15:27:41 +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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b92eaf9fe5
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Cleaning
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2018-01-19 23:31:10 +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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0687671098
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Working on input
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2018-01-18 00:21:05 +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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759fa6f097
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Added mli files for Nuclei
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2018-01-02 22:02:01 +01:00 |
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cfc59a256d
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Added xyz file parser/lexer
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2017-12-31 18:27:58 +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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39d2c77243
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Update Angular_momentum
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2017-12-30 19:14:33 +01:00 |
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2971dd0deb
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Lexer/Parser for basis sets
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2017-12-30 19:06:07 +01:00 |
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