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659a9a3fcf
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Working on contracted shell pairs
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2018-02-08 01:00:54 +01:00 |
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eeb4f9f52c
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Introducing contracted shell pairs
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2018-02-07 17:07:05 +01:00 |
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d7c3c9f6b7
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Introducing unique shell pairs
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2018-02-07 13:33:25 +01:00 |
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5b4d49773d
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Documentation
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2018-02-06 18:12:19 +01:00 |
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8b1b260c90
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All one- and two- electron integrals OK
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2018-02-06 17:39:14 +01:00 |
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f964e30098
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Removed arrays
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2018-02-06 17:13:25 +01:00 |
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cccf8d40b0
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Fixed Overlap
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2018-02-06 16:33:28 +01:00 |
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666a4f4f69
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Fixed ERI
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2018-02-06 15:49:17 +01:00 |
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2877a9d492
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Nuclear Integrals OK
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2018-02-06 12:02:00 +01:00 |
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db46395e4e
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Working on Nuc
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2018-02-05 23:31:46 +01:00 |
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6b83e80572
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Working on Nuclear ints
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2018-02-04 23:46:06 +01:00 |
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925cdf693f
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Working on Nuclear integrals
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2018-02-03 23:26:20 +01:00 |
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c836e3a74c
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Optim
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2018-02-03 19:15:56 +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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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
|
vrr0 OK
|
2018-02-03 17:11:26 +01:00 |
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45361068a2
|
Introducing monocentric
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2018-02-03 16:41:29 +01:00 |
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c8c793db9a
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Cleaning
|
2018-02-02 22:43:56 +01:00 |
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3258a2d093
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Cleaning
|
2018-02-02 22:12:09 +01:00 |
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08df6eddec
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Recursive Boys function + removed zerom cache
|
2018-02-02 21:55:41 +01:00 |
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7ee34f3c9f
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Optimized hash
|
2018-02-02 21:23:33 +01:00 |
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94ab6f0174
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zerom_cache
|
2018-02-02 21:14:13 +01:00 |
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9a8f440f7a
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Transposed 0m
|
2018-02-02 18:51:17 +01:00 |
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e9c25e7fe4
|
Introducing tuples in Vectorized
|
2018-02-02 12:16:29 +01:00 |
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8993c168d6
|
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
|
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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9365e69488
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Optimized gamma_q
|
2018-02-01 23:00:22 +01:00 |
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91f1dacaf4
|
removed GSL dependency
|
2018-02-01 22:53:00 +01:00 |
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d93729deff
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gamma function from libm
|
2018-02-01 22:39:23 +01:00 |
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daf96d567b
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Erf
|
2018-02-01 22:19:23 +01:00 |
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b5ee17ca3e
|
Boys
|
2018-02-01 19:10:20 +01:00 |
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c666878dcd
|
Fast 00
|
2018-02-01 19:06:29 +01:00 |
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938e9c18fb
|
Fixed
|
2018-02-01 17:46:10 +01:00 |
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|
ffc2138419
|
Merge branch 'master' of lpqlx139:/home/scemama/NewQP
|
2018-02-01 17:44:19 +01:00 |
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a586ccc434
|
Fixed norm inefficiency
|
2018-02-01 17:14:34 +01:00 |
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f3d03cd424
|
Accelerated norm function
|
2018-02-01 16:09:04 +01:00 |
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1aeb890aa9
|
Optimized vectorized routines
|
2018-01-31 18:18:11 +01:00 |
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77bdf8ee41
|
Optimized vectorized routines
|
2018-01-31 15:05:01 +01:00 |
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148052025c
|
Array of m
|
2018-01-31 14:37:51 +01:00 |
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803fa3a0d9
|
Added print:
|
2018-01-30 22:36:17 +01:00 |
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9c9fc0a9e6
|
Small optimizations
|
2018-01-30 14:51:37 +01:00 |
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fead8dce5b
|
Optimizations chop
|
2018-01-30 00:06:04 +01:00 |
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b0a6353ade
|
Optimizations swap
|
2018-01-29 23:51:58 +01:00 |
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9262688642
|
Optimizations
|
2018-01-29 23:44:48 +01:00 |
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d4242e406e
|
Works
|
2018-01-29 15:29:38 +01:00 |
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