Yann Garniron
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c7f96406b3
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bug in dIj - unsorted index
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2016-06-20 14:09:40 +02:00 |
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Yann Garniron
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0e18a2790b
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parallel AtA*X
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2016-06-20 10:52:54 +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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Yann Garniron
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d55b0a0b5e
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lambda using matrix products
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2016-06-16 11:58:59 +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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Yann Garniron
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79cbe7b7f1
|
slow but working experimental lambda
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2016-06-15 10:07:00 +02:00 |
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Yann Garniron
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8be7b96633
|
experimental lambda mrcc
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2016-06-14 15:26:50 +02:00 |
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Yann Garniron
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5db286b027
|
experimental lambda
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2016-06-14 14:37:46 +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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Yann Garniron
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9b23430872
|
reactivated microlists
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2016-06-14 09:22:32 +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 |
|
Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
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2016-06-06 23:30:11 +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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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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Yann GARNIRON
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d296285946
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changes in lambda
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2016-06-03 16:45:11 +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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Yann Garniron
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acc8a8bb7e
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dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +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
|
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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Yann GARNIRON
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42dc213725
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corrected mrcc for lage systems
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2016-05-27 14:48:27 +02:00 |
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Yann GARNIRON
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39618c4300
|
corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
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|
3f2f870281
|
ZMQ socket options
|
2016-05-26 12:12:43 +02:00 |
|
Yann Garniron
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c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +02:00 |
|
Yann Garniron
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f8ece7d40b
|
added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
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Yann Garniron
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33bd506328
|
working mrcc
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2016-05-20 09:44:22 +02:00 |
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Yann Garniron
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55138005a0
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mrcc 2nd version - not working
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2016-05-13 19:28:50 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
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08e557dac4
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Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
Yann Garniron
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a19543f6c7
|
alpha = triple-quadruple
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2016-05-04 18:23:05 +02:00 |
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Yann Garniron
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d019657001
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extra thread for collector
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2016-05-04 17:30:55 +02:00 |
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Yann Garniron
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682d2b8f1e
|
fixed phases - no more isInCassd
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2016-05-03 17:55:41 +02:00 |
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garniron
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6682cfad2d
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Merge pull request #13 from scemama/master
merge with scemama
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2016-05-03 13:11:11 +02:00 |
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Yann Garniron
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f7b4a19adf
|
better isInCassd
|
2016-05-03 11:34:03 +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
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
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Yann Garniron
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23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
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174b5d006e
|
optimized
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2016-04-29 16:23:20 +02:00 |
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Yann Garniron
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eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
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Yann Garniron
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39f7631abc
|
working mrsc2
|
2016-04-26 17:27:21 +02:00 |
|
Emmanuel Giner
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e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
Emmanuel Giner
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83f77b61c8
|
Two body dm implemented
|
2016-04-18 20:49:49 +02:00 |
|
Emmanuel Giner
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e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
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5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
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Yann Garniron
|
07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
|
7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
|
65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +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 |
|