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30ee8c1ba3
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print
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2018-10-29 18:48:34 +01:00 |
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3730372ed9
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Changed default in level shift
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2018-10-29 18:38:09 +01:00 |
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cd943448a5
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Bug in variance
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2018-10-29 18:20:19 +01:00 |
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a24db77952
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Bug in variance/norm
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2018-10-29 18:00:45 +01:00 |
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955f2b0b02
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Changed default for level shift
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2018-10-29 17:53:56 +01:00 |
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0a7b363c7d
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Print
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2018-10-29 16:38:32 +01:00 |
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8274044a7c
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Check for duplicates in parallel
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2018-10-29 16:12:37 +01:00 |
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9a70059a11
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Added variance and norm of PT
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2018-10-29 14:35:29 +01:00 |
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fec8deb8e8
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Forgot NEED in Tools
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2018-10-24 12:23:12 +02:00 |
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8983614ed0
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Fixed travis
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2018-10-23 22:46:05 +02:00 |
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bf0a68e9b1
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Fixed travis
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2018-10-19 17:43:12 +02:00 |
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ff37982d15
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A lot of cleaning
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2018-10-19 17:08:38 +02:00 |
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5b6067ea2f
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Cleaning plugins
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2018-10-19 11:32:58 +02:00 |
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1e0597dfee
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Fixed masks in MRCC
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2018-10-17 20:06:39 +02:00 |
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a289df5503
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Updated OCaml
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2018-10-17 19:27:58 +02:00 |
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bfa9fa8637
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Cleaned one-electron integrals
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2018-10-17 18:51:41 +02:00 |
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75790e6972
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Fixed ao_overlap ezfio problem
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2018-10-17 16:16:05 +02:00 |
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6566529ec4
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1e integrals in EZFIO
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2018-10-17 15:56:55 +02:00 |
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fc01113383
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Fixed quicksort openmp
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2018-10-15 14:49:08 +02:00 |
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b3d17a6479
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Fixed quicksort openmp
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2018-10-15 12:16:21 +02:00 |
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22b9eb4fb9
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Fixed bug related to ncache
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2018-10-15 11:33:10 +02:00 |
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665ece19e5
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-15 11:20:27 +02:00 |
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3a23f4933e
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FCIdump module updated from @eginer
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2018-10-15 11:18:45 +02:00 |
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a016472d46
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MonteCarlo in parallel
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2018-10-13 00:17:45 +02:00 |
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74858cb943
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Added initiator tasks
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2018-10-12 12:15:37 +02:00 |
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8d5625b55d
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-10-05 23:05:04 +02:00 |
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fadb96856d
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Retry with zmq_abort
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2018-10-05 22:44:15 +02:00 |
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2a54a2e449
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Improved sort
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2018-10-05 10:15:53 +02:00 |
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b1473c57c0
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Fix travis
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2018-10-04 16:13:16 +02:00 |
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71264bb8fe
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-04 16:12:33 +02:00 |
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62f60d049b
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-04 13:49:40 +02:00 |
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40149c7daf
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Improved parallel scaling of Davidson
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2018-10-04 13:17:43 +02:00 |
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600512300c
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Improved parallel scaling of Davidson
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2018-10-04 01:35:24 +02:00 |
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152ba01c17
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Optimized Davidson
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2018-10-04 00:29:30 +02:00 |
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c688c057a8
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Better scaling of Davidson
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2018-10-03 22:44:26 +02:00 |
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0a075913c1
|
openmp guided
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2018-10-03 13:43:42 +02:00 |
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b6bcff1ba2
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Accelerated selection
|
2018-10-02 21:58:30 +02:00 |
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271b004cfb
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Fixed parallel SBK
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2018-10-02 14:50:37 +02:00 |
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8e74682fc5
|
changed default PT2 error
|
2018-09-29 01:34:28 +02:00 |
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4bd3c9e275
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Fixed MRCC_ZMQ
|
2018-09-29 00:43:31 +02:00 |
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6de4260e17
|
MRCC fixed
|
2018-09-29 00:32:17 +02:00 |
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db10fcceeb
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Working on fix for MRCC but maybe broke ShiftedBk.
|
2018-09-28 19:21:55 +02:00 |
|
Yann Garniron
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1d6de29c46
|
removed debug
|
2018-09-27 12:11:04 +02:00 |
|
Yann Garniron
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e1c84a8b1c
|
thesis-like mrcc
|
2018-09-27 11:38:56 +02:00 |
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7fc89d857e
|
Type errors
|
2018-09-25 16:08:00 +02:00 |
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fb836d063e
|
Bug
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2018-09-25 12:49:47 +02:00 |
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4a48a6b94f
|
Fixed shiftedBk
|
2018-09-25 09:56:12 +02:00 |
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2058af1af5
|
Memory control not needed on slaves
|
2018-09-23 22:27:41 +02:00 |
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5e19eb4aaa
|
Fixed bug introduced in 98b2384d43
|
2018-09-21 11:13:38 +02:00 |
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1139d31fbb
|
size(kind=8)
|
2018-09-21 10:43:30 +02:00 |
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