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b72a1e251e
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +01:00 |
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56e146f790
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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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4452d445f5
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Working on parallelism
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2019-02-25 14:37:20 +01:00 |
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47691d0a0a
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Determinant space OK
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2019-02-20 19:43:16 +01:00 |
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ccb4967993
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Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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de9ed73735
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Merge olympe.calmip.univ-toulouse.fr:/users/p18005/scemama/tmpdir/QCaml
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2019-01-15 15:18:22 +01:00 |
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e250864a19
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Minor changes
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2019-01-15 15:18:01 +01:00 |
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a194a1d61f
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Choosing MPI or not at configuration
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2019-01-15 15:17:34 +01:00 |
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881db3a586
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Better load balancing
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2018-10-23 16:11:15 +02:00 |
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56c8737019
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Optimized parallel ERI
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2018-10-23 14:37:02 +02:00 |
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1d4560418e
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Hartree-Fock is parallel
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2018-10-23 13:39:06 +02:00 |
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4f41af9e31
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Four-idx transformation
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2018-07-20 16:10:20 +02:00 |
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955f9d014b
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Added tests for AOBasis
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2018-07-05 00:39:44 +02:00 |
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26bcd62db4
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Added small_core function
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2018-07-04 18:08:38 +02:00 |
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f94a5ac268
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Nuclei for T2
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2018-06-29 16:04:40 +02:00 |
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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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c1a53f40e8
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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9e5933f0d0
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Introduced AOBasis
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2018-06-13 17:49:58 +02:00 |
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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
|
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
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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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