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803d079b50
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Minor changes in slater rules
|
2017-12-01 13:28:40 +01:00 |
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|
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2e5752f8f5
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Parallelism OK with 50 nodes
|
2017-11-29 19:10:27 +01:00 |
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|
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db0e74bf37
|
Replace subs by funcs in ZMQ
|
2017-11-29 17:28:55 +01:00 |
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|
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2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +01:00 |
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|
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4a7a80679b
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Control in put/get
|
2017-11-29 13:53:24 +01:00 |
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|
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140a8e30fd
|
Added control ID in zmq_state
|
2017-11-29 12:49:26 +01:00 |
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|
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f7831c033a
|
Fixed read wf
|
2017-11-29 12:17:01 +01:00 |
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8dd2dcb44f
|
Reduced memory in 4idx
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2017-11-29 09:35:11 +01:00 |
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|
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d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +01:00 |
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|
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c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
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|
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1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
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|
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6b0b988ee8
|
Fixed overflow
|
2017-11-27 23:38:48 +01:00 |
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|
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68967d2101
|
Improved Parallelism
|
2017-11-27 23:18:18 +01:00 |
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|
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a9aeda4958
|
Packed tasks for PT2 stoch
|
2017-11-27 19:44:29 +01:00 |
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|
fa7505ceca
|
Fixed qp_run
|
2017-11-27 17:18:14 +01:00 |
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|
|
a672cdb445
|
Selectors_Utils is not a core module
|
2017-11-27 16:40:40 +01:00 |
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|
|
5fcb1e455e
|
FIxed travis
|
2017-11-27 16:31:00 +01:00 |
|
|
|
1705a29815
|
Fixed travis
|
2017-11-27 13:43:05 +01:00 |
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|
|
37c05e25e2
|
Forgot file
|
2017-11-27 13:17:02 +01:00 |
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|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
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|
|
0df48e6b15
|
Cleaning
|
2017-11-27 11:28:16 +01:00 |
|
|
|
12295ce7c0
|
Removed aligns
|
2017-11-27 10:58:32 +01:00 |
|
|
|
99cbe9cfe3
|
Stabilized parallel calculations
|
2017-11-27 02:04:05 +01:00 |
|
|
|
3aeff1b2b1
|
Fixed MPI parallelism
|
2017-11-27 00:09:25 +01:00 |
|
|
|
514b13bc2f
|
Introduced put/get in OCaml
|
2017-11-26 23:47:19 +01:00 |
|
|
|
d6ac6e6e73
|
Debugging
|
2017-11-26 11:15:58 +01:00 |
|
|
|
9a0654c17d
|
Error messages
|
2017-11-24 01:02:53 +01:00 |
|
|
|
e09e270a01
|
Better error messages
|
2017-11-23 21:12:41 +01:00 |
|
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
|
e55a1565e8
|
MPI test is OK
|
2017-11-23 10:35:13 +01:00 |
|
|
|
334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
|
|
|
66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
|
ca5f6efc93
|
Fixed print in Davdison
|
2017-11-21 09:24:39 +01:00 |
|
|
|
e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
|
|
|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
|
|
|
5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
|
|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
|
|
|
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 |
|
|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
|
|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
