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5b942e2db0
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Memory leak fixed in 4idx
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2017-11-17 11:41:47 +01:00 |
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8826ba9c2d
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Fixed travis
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2017-10-30 15:35:55 +01:00 |
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c179484238
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Cleaning
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2017-10-30 12:26:23 +01:00 |
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Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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80e5819658
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Bug in MO cache
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2017-10-20 16:08:41 +02:00 |
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8854eeb457
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Fixed four-idx
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2017-10-16 22:47:18 +02:00 |
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2685cc15eb
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Strong typing
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2017-10-16 18:09:10 +02:00 |
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0ea730e6f0
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Fixed four_index
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2017-10-16 17:55:00 +02:00 |
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c09713b4b4
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Minor changes
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2017-10-16 15:06:24 +02:00 |
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27b8b4d736
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Commented Remove_duplicates
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2017-10-14 01:25:43 +02:00 |
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a50663a77a
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Working on four_idx_zmq
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2017-10-13 21:10:53 +02:00 |
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561ce296d2
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Faster four idx transformation
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2017-10-13 17:32:40 +02:00 |
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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090525748a
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Four index file missing
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2017-10-05 19:08:39 +02:00 |
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36bbd61c14
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Forgot files in FourIdx
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2017-10-05 18:52:09 +02:00 |
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f8ee845825
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Fixed Slater's Rules
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2017-10-05 18:48:38 +02:00 |
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1c58249f53
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Integrated in main program
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2017-10-02 11:40:36 +02:00 |
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2f82cb4ad7
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Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
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2017-09-26 09:25:41 +02:00 |
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cb1227a9a9
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OK
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2017-09-25 20:23:50 +02:00 |
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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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f09bd45885
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Optimization in selection
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2017-09-25 13:23:26 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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Anthony Scemama
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6542a97be4
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Update EZFIO.cfg
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2017-09-14 13:52:32 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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202a5ac1a2
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Fixed warning
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2017-09-13 17:24:29 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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26c03c052f
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N_int_max changed
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2017-08-12 14:49:16 +02:00 |
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Thomas Applencourt
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edcfa8be85
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Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
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2017-07-14 19:38:41 -05:00 |
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2beeb454a4
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Solved bug for large calculations
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2017-07-15 01:44:42 +02:00 |
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24725e60e6
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Removed memory bottleneck
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2017-07-14 21:49:32 +00:00 |
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85862811ad
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Truncation in QMC and 4-idx
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2017-07-14 01:26:00 +00:00 |
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67da0834f5
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Correct annoying QMC bug
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2017-07-14 03:12:46 +02:00 |
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Thomas Applencourt
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0483b7c3a0
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Update EZFIO.cfg
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2017-07-12 18:50:15 -05:00 |
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Anthony Scemama
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f3b2bea214
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Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
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2017-07-12 23:58:45 +02:00 |
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64343b63a4
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Truncated wf a la QMC=Chem
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2017-07-12 23:44:37 +02:00 |
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31efb20a18
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Fixed mmap
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2017-07-12 23:23:46 +02:00 |
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e1e786033c
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-12 19:56:54 +02:00 |
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7842351f85
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Fixed bug in mmap
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2017-07-12 19:55:21 +02:00 |
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