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7af4c3705b
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Fixed travis
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2017-04-12 16:07:29 +02:00 |
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6469a6547f
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openmp
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2017-04-12 15:39:16 +02:00 |
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d89cbacca5
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Compiles with gfortran
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2017-04-12 15:05:48 +02:00 |
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a9f225ef89
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Added delay in ZMQ
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2017-04-10 16:43:17 +02:00 |
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e00a631641
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Delay in zmq
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2017-04-10 16:25:45 +02:00 |
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c22289ece5
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Delay in zmq
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2017-04-10 16:21:35 +02:00 |
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386b83a2ae
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Reduced nb of threads
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2017-04-08 21:11:24 +02:00 |
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5261a572e7
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More ZMQ threads
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2017-04-07 18:58:08 +02:00 |
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93f750d38f
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Fixed density matrix
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2017-04-07 18:01:57 +02:00 |
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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
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Optimized get_spin_single_excitations
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2017-03-30 15:26:29 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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Emmanuel Giner
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65a7de3182
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minor modifs
mend
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2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
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6e91ca9104
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minor modifs
mend
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2017-03-27 15:28:20 +02:00 |
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Emmanuel Giner
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c289a410f7
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merged toto
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2017-03-27 15:15:46 +02:00 |
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f8da3159f0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
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2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
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2017-03-25 11:56:08 +01:00 |
|
Emmanuel Giner
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89ae9650aa
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minor changes
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2017-03-24 22:31:06 +01:00 |
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2cd4a513dc
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Accelerated Davidson MRCC
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2017-03-23 15:41:27 +01:00 |
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05c88a79ba
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MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
|
Emmanuel Giner
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f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Emmanuel Giner
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5ec072ea2d
|
med
|
2017-03-20 16:21:41 +01:00 |
|
Emmanuel Giner
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3b8239976a
|
minor modifs in FOBOCI
|
2017-03-20 16:21:00 +01:00 |
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767906a051
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Localized MOs
|
2017-03-20 12:11:54 +01:00 |
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8703a06c4f
|
Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
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99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
Emmanuel Giner
|
a72b890b92
|
debugging FOBOCI
|
2017-03-16 21:21:27 +01:00 |
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b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
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7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
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0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
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b4395468a1
|
Optims davidson
|
2017-03-06 18:29:39 +01:00 |
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8da52b8f59
|
Fixed communications
|
2017-03-03 22:20:57 +01:00 |
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317ca2fbaa
|
Fixed Distributed Davidson of a bitch
|
2017-03-03 12:15:49 +01:00 |
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feb9752ecb
|
Accelerated distributed Davidson
|
2017-03-01 01:19:17 +01:00 |
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9afc82c878
|
Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
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|
|
ff05b13259
|
Update tasks
|
2017-02-28 14:46:32 +01:00 |
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|
0dea2e88c5
|
Removed triangle
|
2017-02-28 13:28:36 +01:00 |
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|
cc53cff932
|
Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
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c9fe212503
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-27 12:31:52 +01:00 |
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|
|
8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
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c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
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|
|
9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
|
|
|
92d7bbd57e
|
Fixed PT2 stoch: fragments broken
|
2017-02-10 00:50:37 +01:00 |
|
|
|
67f8fc8e3e
|
Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
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3b935080b4
|
Dummy read in integrals when restart
|
2017-02-08 20:58:18 +01:00 |
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|
|
9a7db910d9
|
Fixed distributed Davidson
|
2017-02-08 20:54:15 +01:00 |
|
Emmanuel Giner
|
4e0c71df10
|
density based mrpt2
|
2017-02-06 21:28:01 +01:00 |
|
