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d954d5ecdb
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:42:47 +02:00 |
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7c7e79285a
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Parallel integrals with Parmap and Zmq
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2018-06-01 14:34:28 +02:00 |
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25b3c41c50
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Documentation
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2018-05-30 09:46:57 +02:00 |
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45d0c546ad
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Spherical works
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2018-05-30 01:15:45 +02:00 |
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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
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2018-05-28 19:58:40 +02:00 |
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17c9aef254
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Opam package
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2018-03-28 01:50:19 +02:00 |
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f4f31db614
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Changed integral storage to Float32
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2018-03-27 19:32:37 +02:00 |
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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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f186b6ef1b
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Cleaning in ERI
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2018-03-27 16:42:01 +02:00 |
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ab7abda328
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Cleaning in ERI
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2018-03-27 16:31:44 +02:00 |
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b5b3e1fc98
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Added ERI type
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2018-03-26 19:15:09 +02:00 |
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031408f5ab
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Added ERI.mli
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2018-03-26 16:47:08 +02:00 |
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0715f56eaf
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Corrected ordering
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2018-03-22 00:51:34 +01:00 |
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0face5817e
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More functional
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2018-03-22 00:29:14 +01:00 |
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69b1e10f00
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Merge lpqlx139:/home/scemama/QCaml
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2018-03-21 22:57:14 +01:00 |
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1ca670e4b7
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Cleaning
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2018-03-21 22:48:02 +01:00 |
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c5a00059f3
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fixed
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2018-03-21 19:43:49 +01:00 |
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f10cec8191
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Preparing
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2018-03-21 18:59:00 +01:00 |
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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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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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d4e56ef443
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Introducing AtomicShellPair.ml
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2018-03-20 18:20:40 +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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5d73ec5144
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ContractedAtomicShell
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2018-03-20 14:11:31 +01:00 |
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8aaf6da208
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Documentation and printing
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2018-03-16 00:23:47 +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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80f00debe8
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Documentation
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2018-03-15 19:11:59 +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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cc3ae9b8a3
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Pretty printers
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2018-03-15 15:25:49 +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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99742b85ac
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AngularMomentum has + and -
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2018-03-14 21:58:55 +01:00 |
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e5da95100a
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Documentation in Basis/PrimitiveShell.mli
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2018-03-14 21:55:38 +01:00 |
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869e10fe6f
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Added prim in ContractedShell
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2018-03-14 21:52:34 +01:00 |
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6a62b28145
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Primitive Shell
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2018-03-14 16:22:08 +01:00 |
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da68c4f187
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--amend
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2018-03-14 14:51:50 +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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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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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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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
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2018-02-25 00:53:09 +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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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
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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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738da438ea
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Tuning
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2018-02-23 15:02:23 +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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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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5fd94119f6
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Working on HF
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2018-02-21 17:06:24 +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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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
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2018-02-14 18:08:43 +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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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
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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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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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