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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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60b4bc6713
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Ordering is preserved
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2018-10-22 19:10:38 +02:00 |
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b95b80000c
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Farm works
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2018-10-22 17:53:13 +02:00 |
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4bcab0647a
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Changed input list in stream
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2018-10-22 13:39:02 +02:00 |
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758c65e31c
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Farm works
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2018-10-22 13:12:43 +02:00 |
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45882e28b1
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Forgot files
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2018-10-21 23:54:28 +02:00 |
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5195c28950
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Debugging Farm
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2018-10-21 23:52:41 +02:00 |
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937d75c752
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Broadcasts
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2018-10-17 18:48:39 +02:00 |
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ee52c024e4
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Working on broadcasts
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2018-10-17 11:58:13 +02:00 |
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0baf509285
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Dot product OK
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2018-10-17 11:44:28 +02:00 |
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224a87d422
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Distributed vector
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2018-10-17 10:38:07 +02:00 |
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2ffd82436d
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Update configure
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2018-10-17 10:15:02 +02:00 |
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e6c597deeb
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Scatter OK
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2018-10-17 00:56:14 +02:00 |
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be47e1c9c3
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Working on parallel
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2018-10-16 19:09:00 +02:00 |
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408b7692a6
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Initiated parallel
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2018-10-16 00:27:58 +02:00 |
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883e369b4e
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Fixed 4-idx
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2018-08-05 00:31:48 +02:00 |
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34a18bc529
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Forgot file
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2018-08-04 23:18:32 +02:00 |
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9ff27d2639
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Added sign in determinants
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2018-07-20 19:02:56 +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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Anthony Scemama
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381a22d499
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Add LICENSE
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2018-07-04 18:28:17 +00:00 |
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125e5dac4c
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Introduced Alcotest
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2018-07-04 20:24:57 +02:00 |
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4dec632e5a
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Introduced difference of Fock matrices for SCF convergence
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2018-07-04 19:23:19 +02:00 |
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871cb2b6d8
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Accelerated SCF
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2018-07-04 18:42:26 +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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8ded68a447
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Added stream in Four_idx
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2018-06-28 14:43:24 +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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8e4173bc6e
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opam
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2018-06-16 12:12:48 +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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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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