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bc5587c8f0
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Fixed xyz file reader
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2018-02-11 18:12:58 +01:00 |
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f17a72428b
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Indent
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2018-02-11 02:41:55 +01:00 |
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e72a88b106
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Filtered shell quartets
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2018-02-11 02:40:47 +01:00 |
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e79674ae1e
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Filtered shell quartets
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2018-02-11 02:30:19 +01:00 |
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92596d872b
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Optimized
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2018-02-11 01:25:56 +01:00 |
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1677007e48
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Better vectorization
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2018-02-11 01:06:42 +01:00 |
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03380374a1
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Better vectorization
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2018-02-11 01:05:30 +01:00 |
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58d0e65b4e
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Better vectorization
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2018-02-11 00:05:56 +01:00 |
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7415033b64
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Less allocations
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2018-02-10 23:31:37 +01:00 |
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346db83439
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Less allocations
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2018-02-10 22:19:13 +01:00 |
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943dfa9935
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Optimizations
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2018-02-10 03:37:00 +01:00 |
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9e9fe01f8d
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Removed Mat and Vec
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2018-02-10 01:53:41 +01:00 |
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032f1a0913
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Working on contraction
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2018-02-10 00:43:29 +01:00 |
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365735d111
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Working on contraction
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2018-02-09 20:18:53 +01:00 |
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5420d41503
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Removed CD.(k)
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2018-02-09 12:57:42 +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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e148515f91
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Optimized 0m
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2018-02-09 02:01:26 +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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58a5ec1abc
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Forgot file
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2018-02-09 00:42:26 +01:00 |
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730f6a9e3f
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Introduces Simulation
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2018-02-09 00:37:25 +01:00 |
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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
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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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