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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
|
2018-03-13 18:56:28 +01:00 |
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e54a5e034a
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Hash table for zkey_array
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2018-03-13 18:24:00 +01:00 |
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e3d8582caa
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documentation
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2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
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Checks on Zkey
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2018-03-09 00:08:12 +01:00 |
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7dba59e4cd
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Removed gamess parser
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2018-03-08 23:29:08 +01:00 |
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f139be5286
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Documentation
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2018-03-06 18:25:54 +01:00 |
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209dadb633
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Documentation
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2018-03-06 00:47:33 +01:00 |
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db9aff95d3
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Documentation
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2018-03-03 22:29:08 +01:00 |
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f95d9740b6
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Documentation
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2018-03-03 22:13:14 +01:00 |
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ac3f079330
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Working on Element.mli
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2018-03-03 21:33:32 +01:00 |
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6f633fe37e
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Zkey.mli
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2018-03-03 21:19:50 +01:00 |
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eb2d7998e2
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Documentation
|
2018-02-26 10:43:21 +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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24d2eb7e47
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Documentation
|
2018-02-25 00:53:09 +01:00 |
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8918f49302
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Documentation
|
2018-02-24 23:57:38 +01:00 |
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c23821e098
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Added HartreeFock
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2018-02-23 18:44:31 +01:00 |
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e1da54cd67
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Working on documenation
|
2018-02-23 18:41:30 +01:00 |
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d7d018b3ea
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Cleaning
|
2018-02-23 16:40:35 +01:00 |
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738da438ea
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Tuning
|
2018-02-23 15:02:23 +01:00 |
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d56f1c0ff2
|
Minor changes
|
2018-02-23 03:25:25 +01:00 |
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32c7c4e6c4
|
Loop over m
|
2018-02-23 02:02:53 +01:00 |
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fd1b05c4ec
|
Removed TRR
|
2018-02-23 00:58:54 +01:00 |
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23389acfc8
|
Hartree-Fock OK
|
2018-02-22 18:20:45 +01:00 |
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2ae07e13df
|
Removed TRR
|
2018-02-22 09:57:43 +01:00 |
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82561b2420
|
Introduced TRR for maxm>10
|
2018-02-22 01:48:30 +01:00 |
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90481d296b
|
TRR and Gc
|
2018-02-22 01:38:47 +01:00 |
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4b527c6356
|
Introduced TRR
|
2018-02-21 20:21:45 +01:00 |
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0207cc7497
|
Cleaning in ERI
|
2018-02-21 17:27:31 +01:00 |
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5fd94119f6
|
Working on HF
|
2018-02-21 17:06:24 +01:00 |
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0455da3b46
|
Nuclear repulsion
|
2018-02-20 23:54:48 +01:00 |
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34edda6317
|
Working {x;y;z;tot}
|
2018-02-19 17:32:44 +01:00 |
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27d775614f
|
Cleaning
|
2018-02-19 11:24:25 +01:00 |
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7b8be87bfc
|
1d arrays
|
2018-02-14 20:00:12 +01:00 |
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5161cd8226
|
Updated keys by removing zarith
|
2018-02-14 19:23:23 +01:00 |
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c430ad24c9
|
Clean
|
2018-02-14 18:08:43 +01:00 |
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ade45cd49d
|
A lot of cleaning
|
2018-02-13 17:36:25 +01:00 |
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a892f2f125
|
private type
|
2018-02-13 13:55:16 +01:00 |
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fe3fcd7a12
|
Schwartz in VectorRR
|
2018-02-12 00:56:32 +01:00 |
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cf075946e8
|
Accelerated vectorized RR
|
2018-02-12 00:05:33 +01:00 |
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|
264181ebd1
|
Accelerated scalar RR
|
2018-02-12 00:02:12 +01:00 |
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8c35202b29
|
Accelerated scalar RR
|
2018-02-11 18:51:35 +01:00 |
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|
bc5587c8f0
|
Fixed xyz file reader
|
2018-02-11 18:12:58 +01:00 |
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|
f17a72428b
|
Indent
|
2018-02-11 02:41:55 +01:00 |
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e72a88b106
|
Filtered shell quartets
|
2018-02-11 02:40:47 +01:00 |
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|
e79674ae1e
|
Filtered shell quartets
|
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 |
|
