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938935425f
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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4e8efef264
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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3991f7e212
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Revert changes + make clean
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2020-01-20 09:42:16 +01:00 |
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a5bde36dcc
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Fixing bug on mac
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2020-01-17 11:26:03 +01:00 |
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bb0b52f4ea
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F12 integrals
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2019-03-13 22:02:08 +01:00 |
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56839c3332
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Added Zero_m_parameters
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2019-03-12 14:07:59 +01:00 |
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8bfee5f8cf
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Cleaned TwoElectronRRVectorized.ml
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2019-03-12 13:48:55 +01:00 |
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db00f8e27f
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Cleaning in TwoElectronRR.ml
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2019-03-12 13:23:26 +01:00 |
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b5b6010bbf
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Introduced ShellPairCouples in ERI
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2018-03-27 19:26:32 +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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a50ffd83f8
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List of shell pairs
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2018-03-20 19:02:58 +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
|
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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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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4b527c6356
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Introduced TRR
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2018-02-21 20:21:45 +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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ade45cd49d
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A lot of cleaning
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2018-02-13 17:36:25 +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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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
|
2018-02-11 18:51:35 +01:00 |
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e72a88b106
|
Filtered shell quartets
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2018-02-11 02:40:47 +01:00 |
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943dfa9935
|
Optimizations
|
2018-02-10 03:37:00 +01:00 |
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365735d111
|
Working on contraction
|
2018-02-09 20:18:53 +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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eeb4f9f52c
|
Introducing contracted shell pairs
|
2018-02-07 17:07:05 +01:00 |
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f964e30098
|
Removed arrays
|
2018-02-06 17:13:25 +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
|
Optim
|
2018-02-03 19:15:56 +01:00 |
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5e87c5edef
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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 |
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45361068a2
|
Introducing monocentric
|
2018-02-03 16:41:29 +01:00 |
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