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687c023284
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Fixed. Correct with QP
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2018-02-03 18:53:44 +01:00 |
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e3aecbff7d
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Merge branch 'tuples'
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2018-02-03 18:39:14 +01:00 |
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d227f5929a
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Fixed
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2018-02-03 18:17:17 +01:00 |
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6c59ebfd05
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Vrr OK
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2018-02-03 17:16:14 +01:00 |
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6c6bcb462f
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vrr0 OK
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2018-02-03 17:11:26 +01:00 |
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45361068a2
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Introducing monocentric
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2018-02-03 16:41:29 +01:00 |
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c8c793db9a
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Cleaning
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2018-02-02 22:43:56 +01:00 |
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3258a2d093
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Cleaning
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2018-02-02 22:12:09 +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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7ee34f3c9f
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Optimized hash
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2018-02-02 21:23:33 +01:00 |
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94ab6f0174
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zerom_cache
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2018-02-02 21:14:13 +01:00 |
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9a8f440f7a
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Transposed 0m
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2018-02-02 18:51:17 +01:00 |
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e9c25e7fe4
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Introducing tuples in Vectorized
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2018-02-02 12:16:29 +01:00 |
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8993c168d6
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Introducing tuples
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2018-02-02 11:42:40 +01:00 |
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b4ab7c39bd
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Store ERI in a genarray
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2018-02-02 10:10:05 +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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938e9c18fb
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Fixed
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2018-02-01 17:46:10 +01:00 |
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ffc2138419
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Merge branch 'master' of lpqlx139:/home/scemama/NewQP
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2018-02-01 17:44:19 +01:00 |
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a586ccc434
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Fixed norm inefficiency
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2018-02-01 17:14:34 +01:00 |
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f3d03cd424
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Accelerated norm function
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2018-02-01 16:09:04 +01:00 |
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1aeb890aa9
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Optimized vectorized routines
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2018-01-31 18:18:11 +01:00 |
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77bdf8ee41
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Optimized vectorized routines
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2018-01-31 15:05:01 +01:00 |
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148052025c
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Array of m
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2018-01-31 14:37:51 +01:00 |
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803fa3a0d9
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Added print:
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2018-01-30 22:36:17 +01:00 |
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9c9fc0a9e6
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Small optimizations
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2018-01-30 14:51:37 +01:00 |
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fead8dce5b
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Optimizations chop
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2018-01-30 00:06:04 +01:00 |
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b0a6353ade
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Optimizations swap
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2018-01-29 23:51:58 +01:00 |
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9262688642
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Optimizations
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2018-01-29 23:44:48 +01:00 |
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d4242e406e
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Works
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2018-01-29 15:29:38 +01:00 |
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2d759e736e
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Vectorized
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2018-01-29 15:14:16 +01:00 |
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bdccd66b1a
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Vectorizing
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2018-01-29 13:39:59 +01:00 |
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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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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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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
|
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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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
|
2018-01-17 15:56:57 +01:00 |
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cfc59a256d
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Added xyz file parser/lexer
|
2017-12-31 18:27:58 +01:00 |
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9c51073bca
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Introduced directory structure
|
2017-12-31 16:41:04 +01:00 |
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