Yann Garniron
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b177ee3f51
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missing files + small optimisation
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2018-02-22 13:41:11 +01:00 |
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Yann Garniron
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ea99cc29b3
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working and less slow mrcc_sto
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2018-02-20 17:34:51 +01:00 |
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Yann Garniron
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5150497318
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working but super slow mrcc_sto
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2018-02-20 15:51:53 +01:00 |
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Yann Garniron
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55a3af4190
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Merge branch 'master' of https://github.com/scemama/quantum_package into alpha_factory
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2018-02-19 17:16:31 +01:00 |
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Yann Garniron
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10ffd8f789
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non-working mrcc_sto
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2018-02-19 17:15:59 +01:00 |
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187d7dc66f
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Moved DavidsonDressed in plugins
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2018-02-19 15:14:17 +01:00 |
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218f39770c
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Cleaning
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2018-02-16 17:29:24 +01:00 |
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Yann Garniron
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95a1cddf43
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commented out computation of excitations
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2018-02-16 11:50:49 +01:00 |
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Yann Garniron
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5bd59241fa
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removed duplicate determinants - questionable efficiency
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2018-02-15 14:07:20 +01:00 |
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Yann Garniron
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a828a1c5c8
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PQ leaves in alpha_factory - with duplicate determinants
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2018-02-15 13:42:55 +01:00 |
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Yann Garniron
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9e317da0cb
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init alpha_factory - mrcc_sto working countdown
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2018-02-14 15:21:08 +01:00 |
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Yann Garniron
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eacc63624c
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minilisted dress_zmq - mrcc_sto as unittest
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2018-02-14 10:33:11 +01:00 |
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Yann Garniron
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66f7019ad1
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merge with anthony master
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2018-02-12 14:12:25 +01:00 |
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Yann Garniron
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7cd8ea50f5
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-02-12 14:00:56 +01:00 |
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ee53802402
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Moved DavdisonDressed in plugins
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2018-02-09 19:32:04 +01:00 |
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d8b94c0473
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Fixed travis
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2018-02-09 17:59:50 +01:00 |
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572639e632
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Renaming of modules
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2018-02-09 17:19:23 +01:00 |
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ff4938bfde
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FIxed AllSingles
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2018-02-09 16:09:04 +01:00 |
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ea78d114d9
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Fixed double declaration of dressing vector
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2018-02-09 16:06:57 +01:00 |
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d1a1c359f4
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Missing file
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2018-02-09 15:55:21 +01:00 |
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Yann Garniron
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ff1ef59d32
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merged with scemama
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2018-02-09 09:58:19 +01:00 |
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e44c040434
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Fixed travis
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2018-02-08 22:16:58 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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eeaad3a3b5
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-02-05 14:47:31 +01:00 |
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Yann Garniron
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f8924a82f4
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reduced write on checkpoints
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2018-02-02 13:10:14 +01:00 |
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02161df6d0
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Fixes #223
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2018-01-13 18:15:12 +01:00 |
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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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d31cca38df
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Fixes #223
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2018-01-12 21:42:37 +01:00 |
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5d0dbb304a
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Memo
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2018-01-11 10:08:11 +01:00 |
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2550047bb2
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Fixed mrcc stoch
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2018-01-10 19:30:02 +01:00 |
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30235b45a1
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-01-10 19:11:08 +01:00 |
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
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09ec85f5e9
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SCF
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2018-01-10 16:54:12 +01:00 |
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a1415feab7
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Bug H_Core guess
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2018-01-09 17:34:15 +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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