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6b0b988ee8
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Fixed overflow
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2017-11-27 23:38:48 +01:00 |
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68967d2101
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Improved Parallelism
|
2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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fa7505ceca
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Fixed qp_run
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2017-11-27 17:18:14 +01:00 |
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a672cdb445
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Selectors_Utils is not a core module
|
2017-11-27 16:40:40 +01:00 |
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |
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|
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1705a29815
|
Fixed travis
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2017-11-27 13:43:05 +01:00 |
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|
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37c05e25e2
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Forgot file
|
2017-11-27 13:17:02 +01:00 |
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db87e1d3c4
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Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
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0df48e6b15
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Cleaning
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2017-11-27 11:28:16 +01:00 |
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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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99cbe9cfe3
|
Stabilized parallel calculations
|
2017-11-27 02:04:05 +01:00 |
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3aeff1b2b1
|
Fixed MPI parallelism
|
2017-11-27 00:09:25 +01:00 |
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514b13bc2f
|
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
|
2017-11-26 11:15:58 +01:00 |
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9a0654c17d
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Error messages
|
2017-11-24 01:02:53 +01:00 |
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e09e270a01
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Better error messages
|
2017-11-23 21:12:41 +01:00 |
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e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
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e55a1565e8
|
MPI test is OK
|
2017-11-23 10:35:13 +01:00 |
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|
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334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
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66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
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c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
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ca5f6efc93
|
Fixed print in Davdison
|
2017-11-21 09:24:39 +01:00 |
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e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
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|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
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|
|
5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
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|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
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|
|
c179484238
|
Cleaning
|
2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
|
301b459f1b
|
Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
|
b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
|
|
|
80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
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|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
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|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
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|
|
0ea730e6f0
|
Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
|
|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
|
|
|
27b8b4d736
|
Commented Remove_duplicates
|
2017-10-14 01:25:43 +02:00 |
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|
|
a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
|
|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
|
|
24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
|
|
|
06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
|
|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
|
|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
|
|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
|
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
|
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
|
cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
|
|
|
813d8d5e0f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-25 18:14:36 +02:00 |
|
|
|
6b6ca9e7b6
|
print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
|
|
|
f09bd45885
|
Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
