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1aeaa392bb
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Added Trouiller-Martins Ag and Au pseudos
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2016-07-05 13:49:59 +02:00 |
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1157e22fab
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Periodic table up to Xe
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2016-07-04 18:25:22 +02:00 |
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025911df0b
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Optimized parallelism of AO ints
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2016-06-23 12:16:09 +02:00 |
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c707f3fee0
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Misplaced deallocate
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2016-06-20 17:39:55 +02:00 |
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2d0c39edc9
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Avoid NaN
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2016-06-20 17:09:39 +02:00 |
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69f857b690
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missing end subroutine
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2016-06-20 16:21:13 +02:00 |
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5a4453b74e
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Accelerated pot_mo_ints.irp.f
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2016-06-17 12:42:59 +02:00 |
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27571fc087
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Forgot files
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2016-06-16 12:52:39 +02:00 |
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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +02:00 |
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7c523340a2
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Merge branch 'master' into develop
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2016-06-16 00:14:14 +02:00 |
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149c69b161
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Bug in diagonalize CI
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2016-06-16 00:14:02 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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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
|
OMP PARALLEL BUG
|
2016-06-06 10:25:19 +02:00 |
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85dfee525b
|
OMP PARALLEL BUG
|
2016-06-06 10:15:59 +02:00 |
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ac3f5f9893
|
Updated to zeromq 4.1.4
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2016-06-06 10:12:20 +02:00 |
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c551af4de6
|
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
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
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61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
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caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
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3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
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3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
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fbd2b11fc9
|
Introduce PT2 by generator in ZMQ
|
2016-05-29 23:24:18 +02:00 |
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e2f4857b83
|
Fetch i_generator from ZMQ
|
2016-05-29 22:38:06 +02:00 |
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3f2f870281
|
ZMQ socket options
|
2016-05-26 12:12:43 +02:00 |
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7b1a5efb88
|
Corrected SVD 1x1 bug
|
2016-05-11 21:59:21 +02:00 |
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9bbf5b398a
|
Repaired tests
|
2016-05-10 23:26:38 +02:00 |
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08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
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330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
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078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
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1354ab86fb
|
Optim MRCC + davidson
|
2016-05-02 17:06:18 +02:00 |
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d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
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68247ee14a
|
Repaired qp_ao_ints
|
2016-04-19 20:34:43 +02:00 |
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1013b6f7f7
|
Replaced PUSH/PULL by REQ/REP
|
2016-04-18 12:51:50 +02:00 |
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0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
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5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
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eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
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ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
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0821e76995
|
Extract CAS
|
2016-04-11 10:39:27 +02:00 |
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3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
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b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
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