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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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Yann Garniron
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a19543f6c7
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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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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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Yann Garniron
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682d2b8f1e
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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
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better isInCassd
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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
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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Yann Garniron
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23780fb7a9
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forgot file
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2016-04-29 16:28:12 +02:00 |
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Yann Garniron
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174b5d006e
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optimized
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2016-04-29 16:23:20 +02:00 |
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Yann Garniron
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eddc87531e
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zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
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Yann Garniron
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39f7631abc
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working mrsc2
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2016-04-26 17:27:21 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +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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Emmanuel Giner
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83f77b61c8
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Two body dm implemented
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2016-04-18 20:49:49 +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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Emmanuel Giner
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e432c470a1
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begin DFT in qp
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2016-04-17 23:30:04 +02:00 |
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Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +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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|
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eec834be96
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Print mask
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2016-04-16 21:18:38 +02:00 |
|
Yann Garniron
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07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
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7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
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65cdad8f18
|
dirty - noiter version
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2016-04-11 17:43:02 +02:00 |
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|
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ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
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|
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0821e76995
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Extract CAS
|
2016-04-11 10:39:27 +02:00 |
|
Yann Garniron
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35d75d36a3
|
bug in delta_cas
|
2016-04-10 12:32:11 +02:00 |
|
Yann Garniron
|
2774af5bbd
|
experimental - OLD_LAMBDA and NO_MONO_DRESSING
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2016-04-08 13:25:55 +02:00 |
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Yann Garniron
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f2fef4a6dc
|
added pt2 to mrsc2/mrcepa0
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2016-04-07 17:54:13 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
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|
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3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
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2016-04-07 10:55:21 +02:00 |
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|
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b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
garniron
|
690dfb5bb6
|
Merge pull request #12 from scemama/master
merge with scemama
|
2016-04-05 11:23:12 +02:00 |
|
Emmanuel Giner
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80cf1472ca
|
added the two body dm alpha beta
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2016-04-04 17:28:49 +02:00 |
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Yann Garniron
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a843dae541
|
fixed openmp + support for N_int and N_states > 1
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2016-04-04 15:51:32 +02:00 |
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|
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4dda44e324
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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
|
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
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2016-04-01 23:46:24 +02:00 |
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27b7c34106
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MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
|
Yann Garniron
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cdb87937c8
|
added missing files
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2016-04-01 23:31:48 +02:00 |
|
Yann Garniron
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340b89b754
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removed test leftover in mrsc2
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2016-04-01 14:29:06 +02:00 |
|
Yann Garniron
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48cb3b3ddc
|
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
|
2016-04-01 12:00:03 +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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