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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
|
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
|
2018-05-31 18:50:34 +02:00 |
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e81a48dc73
|
Huckel guess and DIIS OK
|
2018-05-31 17:48:54 +02:00 |
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3482e02695
|
Working on DIIS
|
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
|
Printing of HF MOs
|
2018-05-30 20:16:18 +02:00 |
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eb54ee8ab5
|
Pretty print RHF
|
2018-05-30 18:07:05 +02:00 |
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25b3c41c50
|
Documentation
|
2018-05-30 09:46:57 +02:00 |
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45d0c546ad
|
Spherical works
|
2018-05-30 01:15:45 +02:00 |
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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
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9599c91959
|
Working on SphericalToCartesian
|
2018-05-09 20:02:49 +02:00 |
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17c9aef254
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
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f4f31db614
|
Changed integral storage to Float32
|
2018-03-27 19:32:37 +02:00 |
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b5b6010bbf
|
Introduced ShellPairCouples in ERI
|
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
|
Added ERI type
|
2018-03-26 19:15:09 +02:00 |
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|
031408f5ab
|
Added ERI.mli
|
2018-03-26 16:47:08 +02:00 |
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0715f56eaf
|
Corrected ordering
|
2018-03-22 00:51:34 +01:00 |
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0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
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69b1e10f00
|
Merge lpqlx139:/home/scemama/QCaml
|
2018-03-21 22:57:14 +01:00 |
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|
1ca670e4b7
|
Cleaning
|
2018-03-21 22:48:02 +01:00 |
|
|
c5a00059f3
|
fixed
|
2018-03-21 19:43:49 +01:00 |
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|
f10cec8191
|
Preparing
|
2018-03-21 18:59:00 +01:00 |
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