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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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63f0b379de
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Accelerated FourIdxStorage
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2018-06-01 10:26:22 +02:00 |
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15390759f9
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Accelerated RHF
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2018-05-31 18:50:34 +02:00 |
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e81a48dc73
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Huckel guess and DIIS OK
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2018-05-31 17:48:54 +02:00 |
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3482e02695
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Working on DIIS
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2018-05-31 16:46:45 +02:00 |
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47864a9fb7
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Update DIIS.mli
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2018-05-31 10:56:01 +02:00 |
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6d783999af
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Add DIIS.mli
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2018-05-31 10:47:31 +02:00 |
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07ee916a28
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Printing of HF MOs
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2018-05-30 20:16:18 +02:00 |
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eb54ee8ab5
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Pretty print RHF
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2018-05-30 18:07:05 +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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9599c91959
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Working on SphericalToCartesian
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2018-05-09 20:02:49 +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
|
Documentation
|
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
|
Pretty printers
|
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
|
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
|
2018-03-09 00:12:00 +01:00 |
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7d0f8efffa
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Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
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