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e4a3e1da97
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Fixed overflow in Boys function
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2018-06-27 13:13:59 +02:00 |
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3d7ce23182
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Introduced atomic_shell_pair_couples
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2018-03-21 18:54:56 +01:00 |
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5ed5d91a9d
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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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29d568a47b
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Optimization
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2018-03-21 10:59:22 +01:00 |
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0da6453453
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Cleaning
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2018-03-20 15:16:24 +01:00 |
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7cccb60549
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ShellPair option
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2018-03-15 19:35:10 +01:00 |
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03c5d1d64a
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Introduced PrimitiveShellPair
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2018-03-15 18:31:58 +01:00 |
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79f45c4aa2
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expo
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2018-03-15 10:35:31 +01:00 |
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c3287c6368
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Cleaning ContractedShellPair
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2018-03-14 14:39:22 +01:00 |
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786b680f40
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ContractedShell has now a hidden type
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2018-03-13 18:56:28 +01:00 |
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47a85dec71
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CLeaning Zkey
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2018-02-25 01:40:12 +01:00 |
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8918f49302
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Documentation
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2018-02-24 23:57:38 +01:00 |
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e1da54cd67
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Working on documenation
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2018-02-23 18:41:30 +01:00 |
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d7d018b3ea
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Cleaning
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2018-02-23 16:40:35 +01:00 |
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d56f1c0ff2
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Minor changes
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2018-02-23 03:25:25 +01:00 |
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32c7c4e6c4
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Loop over m
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2018-02-23 02:02:53 +01:00 |
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fd1b05c4ec
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Removed TRR
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2018-02-23 00:58:54 +01:00 |
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23389acfc8
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Hartree-Fock OK
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2018-02-22 18:20:45 +01:00 |
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2ae07e13df
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Removed TRR
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2018-02-22 09:57:43 +01:00 |
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82561b2420
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Introduced TRR for maxm>10
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2018-02-22 01:48:30 +01:00 |
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90481d296b
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TRR and Gc
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2018-02-22 01:38:47 +01:00 |
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0207cc7497
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Cleaning in ERI
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2018-02-21 17:27:31 +01:00 |
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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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ade45cd49d
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A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
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fe3fcd7a12
|
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
|
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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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
|
2018-02-11 01:25:56 +01:00 |
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1677007e48
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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
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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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eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +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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45361068a2
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Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
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c8c793db9a
|
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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