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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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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
|
Forgot files
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2016-06-16 12:52:39 +02:00 |
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ff391db161
|
mmap seems OK
|
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
|
2016-06-16 00:14:02 +02:00 |
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ac40124ac6
|
Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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|
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39366f7ec1
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mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
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5502f94503
|
Allocatable minilist
|
2016-06-06 15:40:14 +02:00 |
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|
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f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +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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|
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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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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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|
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e2f4857b83
|
Fetch i_generator from ZMQ
|
2016-05-29 22:38:06 +02:00 |
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|
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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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08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
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|
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330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
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|
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078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
|
|
68247ee14a
|
Repaired qp_ao_ints
|
2016-04-19 20:34:43 +02:00 |
|
|
|
1013b6f7f7
|
Replaced PUSH/PULL by REQ/REP
|
2016-04-18 12:51:50 +02:00 |
|
|
|
0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
|
|
4dda44e324
|
Added swap_mos program
|
2016-04-04 12:43:50 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
67be38f588
|
Add .cc
|
2016-03-07 17:32:33 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
d49dcb7d8f
|
Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
