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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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fc5f0b9745
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mpif.h
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2017-11-27 09:58:48 +01:00 |
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4243595a17
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reset ifort_mpi.cfg
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2017-11-27 02:20:34 +01:00 |
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99cbe9cfe3
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Stabilized parallel calculations
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2017-11-27 02:04:05 +01:00 |
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3aeff1b2b1
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Fixed MPI parallelism
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2017-11-27 00:09:25 +01:00 |
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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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9a0654c17d
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Error messages
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2017-11-24 01:02:53 +01:00 |
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e09e270a01
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Better error messages
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2017-11-23 21:12:41 +01:00 |
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077e140a9d
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Fixed MPI
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2017-11-23 19:24:42 +01:00 |
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ae1cb2dfd5
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Chunks in broadcast
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2017-11-23 18:43:04 +01:00 |
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11913e211c
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MPI_SUCCESS
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2017-11-23 18:07:24 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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5469ba87ea
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Forgot file
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2017-11-23 11:16:38 +01:00 |
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b14ccfe5dd
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Merge branch 'feature/mpi' into develop
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2017-11-23 10:36:10 +01:00 |
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e55a1565e8
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MPI test is OK
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2017-11-23 10:35:13 +01:00 |
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334f165ff1
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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6f68bc69e9
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Final print
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2017-11-22 16:23:56 +01:00 |
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38831926db
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Final print
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2017-11-22 16:21:16 +01:00 |
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66930be4c4
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Print
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2017-11-21 17:20:18 +01:00 |
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32614df72b
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Fixed multi-state
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2017-11-21 15:52:16 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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Yann Garniron
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efd37a5adc
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removed useless parameter coef in mrcc_part_dress_1c
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2017-11-21 15:10:52 +01:00 |
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Yann Garniron
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aec9872ccb
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removed delta_ij_cancel
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2017-11-21 14:55:31 +01:00 |
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cd3c13077a
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Multi-state PT2
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2017-11-21 14:53:32 +01:00 |
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a290736145
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Fixed PT2 stoch multistate
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2017-11-21 10:43:38 +01:00 |
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ca5f6efc93
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Fixed print in Davdison
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2017-11-21 09:24:39 +01:00 |
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e0bd14a122
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N_states saved with natorb
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2017-11-20 15:48:36 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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31557a1180
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Bohr possible in xyz
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2017-11-20 12:25:12 +01:00 |
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Yann Garniron
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eb5b802bfb
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merged mrcc_sto
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2017-11-20 11:03:58 +01:00 |
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Yann Garniron
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e1fb8eded2
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hardcoded and arbitrary target absolute error for mrcc_zmq
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2017-11-20 10:56:04 +01:00 |
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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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Yann Garniron
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159b4ce498
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checkpoints were triggered at wrong time
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2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
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corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
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Yann Garniron
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19f3671775
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checkpointed mrcc_zmq
|
2017-11-06 13:18:23 +01:00 |
|
Thomas Applencourt
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06e4868d3d
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Fix path
You should never modify the repo directly...
|
2017-10-31 15:49:59 -05:00 |
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Thomas Applencourt
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b0aad99429
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Should fix #215
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2017-10-31 15:41:55 -05:00 |
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d83c9d3712
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Fixed travis
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2017-10-30 16:21:26 +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
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
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301b459f1b
|
Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
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b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
|
Yann Garniron
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d84fbabb8d
|
mrcc_zmq
|
2017-10-27 11:14:22 +02:00 |
|
Yann Garniron
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2f2840ebb5
|
missing files.......
|
2017-10-23 09:57:33 +02:00 |
|
Yann Garniron
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b5b333904f
|
mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
|
2017-10-23 09:56:38 +02:00 |
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Thomas Applencourt
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5006801b43
|
Merge pull request #214 from scemama/master
Bug in MO integrals cache fixed
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2017-10-20 14:51:26 -05:00 |
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80e5819658
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Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
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Yann Garniron
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70543a965f
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delta_cancel was uninitialized
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2017-10-18 15:10:15 +02:00 |
|
Yann Garniron
|
59976b6c58
|
experimental (not working) delta_cancel
|
2017-10-17 16:05:51 +02:00 |
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