Yann Garniron
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045109056f
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bug with zmq_state
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2018-01-13 01:55:54 +01:00 |
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Yann Garniron
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80005aa36e
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fixed file conflict
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2018-01-09 13:39:06 +01:00 |
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Yann Garniron
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5166768d96
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merged stash
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2018-01-09 13:29:34 +01:00 |
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Yann Garniron
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82d37fa2b2
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Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2018-01-09 12:20:19 +01:00 |
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Yann Garniron
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863782ab79
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fixed merge
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2018-01-09 10:41:45 +01:00 |
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a68f3bb909
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Fixed travis
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2018-01-05 18:15:34 +01:00 |
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
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4a04e769c5
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pin old core library
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2017-12-20 18:02:55 +01:00 |
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e8df53857a
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Fixed QMCPack pseudo bug
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2017-12-19 22:19:29 +01:00 |
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65dbaf64c2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
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2017-12-19 18:32:31 +01:00 |
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c4a2b1f9a0
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Removed useless file
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2017-12-19 18:28:53 +01:00 |
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f838765834
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Multi-state modification for qmcpack
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2017-12-19 18:27:39 +01:00 |
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Anthony Scemama
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7ebc2ac896
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Fixed last merge (#217)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
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2017-12-19 13:48:21 +01:00 |
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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333b4b1b07
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Fixed MRCEPA
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2017-12-18 18:40:49 +01:00 |
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7fe2ff4605
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2017-12-18 18:37:04 +01:00 |
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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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cf28b687e0
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Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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Anthony Scemama
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87e00d415b
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mrcc_zmq updated for recent changes (#57)
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2017-12-18 09:34:06 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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Yann Garniron
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ff8bc16a9c
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dress_zmq with null dressing
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2017-12-15 16:21:04 +01:00 |
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816e70a683
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Added symmetry detection
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2017-12-14 19:03:51 +01:00 |
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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Yann Garniron
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7d0af98625
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mrcc_zmq updated for recent changes
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2017-12-11 15:28:24 +01:00 |
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61d1a2b551
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Fixed old FCI:
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2017-12-08 17:07:28 +01:00 |
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f93cfb8a6f
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Revert 4idx
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2017-12-08 16:17:54 +01:00 |
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ad58d8c55d
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Removed ezfio_interface file
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2017-12-08 14:12:39 +01:00 |
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a3c3a32519
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-12-08 14:12:20 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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2b1d6bc9fc
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Cleaning
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2017-12-08 09:45:18 +01:00 |
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4f0a90bf6a
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Fixed EZFIO
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2017-12-07 10:25:36 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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f7d715ba6c
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CIS doesn't read wf
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2017-12-06 19:22:52 +01:00 |
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garniron
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a14e69bdb7
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Merge branch 'master' into master
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2017-12-06 16:16:44 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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44f91e4187
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MRCC merge with garniroy, broken
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2017-12-04 12:04:46 +01:00 |
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Anthony Scemama
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a846375d25
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MRCC stoch (#56)
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
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2017-12-04 10:49:37 +01:00 |
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7131a21be6
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Bug in analyze_wf
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2017-12-04 10:31:54 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
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Fixed CISD
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2017-11-29 10:06:55 +01:00 |
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e4080ce676
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Fixed CAS_SD
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2017-11-28 18:20:26 +01:00 |
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ff8fcfa42b
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qdpt test
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2017-11-28 17:11:44 +01:00 |
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