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20ad57e8c6
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Merge branch 'master' into develop
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2016-06-13 10:29:49 +02:00 |
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6dbbd976cf
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Dressed dmc
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2016-06-13 10:29:47 +02:00 |
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5502f94503
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Allocatable minilist
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2016-06-06 15:40:14 +02:00 |
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28cac78c05
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Removed critical regions
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2016-06-06 11:23:04 +02:00 |
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fae75d92cb
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Merge branch 'master' into develop
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2016-06-06 10:57:56 +02:00 |
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eb827f1f5d
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-06-06 10:57:49 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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ab67babe36
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Upgraded ZMQ
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2016-06-06 10:51:57 +02:00 |
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f6369660bd
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Removed lck
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2016-06-06 10:36:23 +02:00 |
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249325b911
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OMP PARALLEL BUG
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2016-06-06 10:25:19 +02:00 |
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85dfee525b
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OMP PARALLEL BUG
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2016-06-06 10:15:59 +02:00 |
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ac3f5f9893
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Updated to zeromq 4.1.4
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2016-06-06 10:12:20 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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16ac743aac
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OpenMP lock bug
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2016-06-06 09:31:51 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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caa3e3f6a6
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Added nuclear repulsion
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2016-05-30 01:37:08 +02:00 |
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3eaec55215
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Forgot file
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2016-05-30 00:42:39 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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fbd2b11fc9
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Introduce PT2 by generator in ZMQ
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2016-05-29 23:24:18 +02:00 |
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e2f4857b83
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Fetch i_generator from ZMQ
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2016-05-29 22:38:06 +02:00 |
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3f2f870281
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ZMQ socket options
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2016-05-26 12:12:43 +02:00 |
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7b1a5efb88
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Corrected SVD 1x1 bug
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2016-05-11 21:59:21 +02:00 |
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9bbf5b398a
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Repaired tests
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2016-05-10 23:26:38 +02:00 |
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08e557dac4
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Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
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330de7b32f
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H with pseudo doesnt segfault
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2016-05-10 18:38:54 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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1354ab86fb
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Optim MRCC + davidson
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2016-05-02 17:06:18 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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68247ee14a
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Repaired qp_ao_ints
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2016-04-19 20:34:43 +02:00 |
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1013b6f7f7
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Replaced PUSH/PULL by REQ/REP
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2016-04-18 12:51:50 +02:00 |
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0a226a83f1
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Not working
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2016-04-16 22:25:35 +02:00 |
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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eec834be96
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Print mask
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2016-04-16 21:18:38 +02:00 |
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ac58cfd0ce
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Forgot files
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2016-04-11 10:48:36 +02:00 |
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0821e76995
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Extract CAS
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2016-04-11 10:39:27 +02:00 |
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3298edad85
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Removed normalization of psi_ref in lambda_MRCC
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2016-04-07 10:55:21 +02:00 |
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b4b8a01be3
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Corrected libint bug
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2016-04-06 21:23:26 +02:00 |
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4dda44e324
|
Added swap_mos program
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2016-04-04 12:43:50 +02:00 |
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177bcb0854
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Corrected pseudos
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2016-04-04 12:25:47 +02:00 |
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809cf9b045
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Added more atoms in pseudo
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2016-04-04 11:48:13 +02:00 |
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a871bc451b
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Merge branch 'master' into develop
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2016-04-04 11:03:31 +02:00 |
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e125ab3e0e
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Added Trail-Needs small core pseudos
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2016-04-03 18:19:35 +02:00 |
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1754dfaca7
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Added Trail-Needs pseudopotentials
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2016-04-03 17:08:34 +02:00 |
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f0fc7dd39f
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Fixed tests
|
2016-04-02 00:10:27 +02:00 |
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d20c63f0fe
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Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
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27b7c34106
|
MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
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dd8647d5aa
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Introduced provider for psi_ref_coef_normalized
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2016-04-01 01:32:23 +02:00 |
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3b2735886e
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Test in lambda
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2016-04-01 00:05:44 +02:00 |
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fcd0b39077
|
Updated tests
|
2016-03-31 16:51:58 +02:00 |
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1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
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