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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
|
2018-02-14 18:08:43 +01:00 |
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ade45cd49d
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A lot of cleaning
|
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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cf075946e8
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Accelerated vectorized RR
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2018-02-12 00:05:33 +01:00 |
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264181ebd1
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Accelerated scalar RR
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2018-02-12 00:02:12 +01:00 |
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8c35202b29
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Accelerated scalar RR
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2018-02-11 18:51:35 +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
|
Optimized
|
2018-02-11 01:25:56 +01:00 |
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1677007e48
|
Better vectorization
|
2018-02-11 01:06:42 +01:00 |
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03380374a1
|
Better vectorization
|
2018-02-11 01:05:30 +01:00 |
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58d0e65b4e
|
Better vectorization
|
2018-02-11 00:05:56 +01:00 |
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7415033b64
|
Less allocations
|
2018-02-10 23:31:37 +01:00 |
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346db83439
|
Less allocations
|
2018-02-10 22:19:13 +01:00 |
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943dfa9935
|
Optimizations
|
2018-02-10 03:37:00 +01:00 |
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9e9fe01f8d
|
Removed Mat and Vec
|
2018-02-10 01:53:41 +01:00 |
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032f1a0913
|
Working on contraction
|
2018-02-10 00:43:29 +01:00 |
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365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +01:00 |
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5420d41503
|
Removed CD.(k)
|
2018-02-09 12:57:42 +01:00 |
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7bcc910edf
|
Swapping of 2 electrons for HRR
|
2018-02-09 10:49:27 +01:00 |
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e148515f91
|
Optimized 0m
|
2018-02-09 02:01:26 +01:00 |
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730f6a9e3f
|
Introduces Simulation
|
2018-02-09 00:37:25 +01:00 |
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659a9a3fcf
|
Working on contracted shell pairs
|
2018-02-08 01:00:54 +01:00 |
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eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
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d7c3c9f6b7
|
Introducing unique shell pairs
|
2018-02-07 13:33:25 +01:00 |
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5b4d49773d
|
Documentation
|
2018-02-06 18:12:19 +01:00 |
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8b1b260c90
|
All one- and two- electron integrals OK
|
2018-02-06 17:39:14 +01:00 |
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f964e30098
|
Removed arrays
|
2018-02-06 17:13:25 +01:00 |
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cccf8d40b0
|
Fixed Overlap
|
2018-02-06 16:33:28 +01:00 |
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666a4f4f69
|
Fixed ERI
|
2018-02-06 15:49:17 +01:00 |
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|
2877a9d492
|
Nuclear Integrals OK
|
2018-02-06 12:02:00 +01:00 |
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|
|
db46395e4e
|
Working on Nuc
|
2018-02-05 23:31:46 +01:00 |
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|
6b83e80572
|
Working on Nuclear ints
|
2018-02-04 23:46:06 +01:00 |
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|
925cdf693f
|
Working on Nuclear integrals
|
2018-02-03 23:26:20 +01:00 |
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c836e3a74c
|
Optim
|
2018-02-03 19:15:56 +01:00 |
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5e87c5edef
|
Indentation
|
2018-02-03 19:01:30 +01:00 |
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687c023284
|
Fixed. Correct with QP
|
2018-02-03 18:53:44 +01:00 |
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e3aecbff7d
|
Merge branch 'tuples'
|
2018-02-03 18:39:14 +01:00 |
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|
d227f5929a
|
Fixed
|
2018-02-03 18:17:17 +01:00 |
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|
6c59ebfd05
|
Vrr OK
|
2018-02-03 17:16:14 +01:00 |
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|
|
6c6bcb462f
|
vrr0 OK
|
2018-02-03 17:11:26 +01:00 |
|
|
|
45361068a2
|
Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
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c8c793db9a
|
Cleaning
|
2018-02-02 22:43:56 +01:00 |
|
