Yann Garniron
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9ca7b74362
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removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
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2018-03-20 11:54:37 +01:00 |
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Yann Garniron
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ade11beb25
|
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
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2018-03-15 17:47:32 +01:00 |
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5dabd614f8
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Bk
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2018-03-07 19:01:19 +01:00 |
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9fd2a7ef39
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Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
Conflicts:
plugins/dress_zmq/alpha_factory.irp.f
plugins/dress_zmq/dress_stoch_routines.irp.f
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2018-03-05 17:26:43 +01:00 |
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8f6e7f4a40
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Added Bk module
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2018-03-05 17:04:26 +01:00 |
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Yann Garniron
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bc626377f3
|
shiftedbk not working - may be removed later
|
2018-03-05 12:43:31 +01:00 |
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Yann Garniron
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1a0f36dfa5
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init shiftedbk
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2018-03-02 15:29:58 +01:00 |
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Yann Garniron
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22b2870b9f
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corrected assert(N_states>1)
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2018-03-01 11:35:00 +01:00 |
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c9416a5a68
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Comment to clarify Selectors_CASSD
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2018-02-28 16:12:46 +01:00 |
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005137061e
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@eginer 's generators_CAS
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2018-02-28 15:28:34 +01:00 |
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ebf96776dd
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Fixed Travis
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2018-02-27 19:13:31 +01:00 |
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02ff02256d
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Merge branch 'alpha_factory' of github.com:garniron/quantum_package
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2018-02-26 19:06:11 +01:00 |
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Yann Garniron
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2dc927f80a
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wrong ezfio variables were set
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2018-02-26 14:18:49 +01:00 |
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Yann Garniron
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bd767bbb36
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i_h_j_s2 - optimization in mrcc_sto
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2018-02-26 11:33:32 +01:00 |
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Yann Garniron
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4ddeb5c2e5
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minilist indices in psi_det
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2018-02-23 14:02:51 +01:00 |
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Yann Garniron
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bd1aefc567
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det_minilist
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2018-02-22 15:29:20 +01:00 |
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Yann Garniron
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381c985999
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mrcc_sto bug for multistate
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2018-02-22 14:05:45 +01:00 |
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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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8524f43715
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Fixed dependencies in modules
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2018-02-21 16:45:51 +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
|
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
|
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
|
merged stash
|
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
|
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
|
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
|
2017-12-19 18:32:31 +01:00 |
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c4a2b1f9a0
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Removed useless file
|
2017-12-19 18:28:53 +01:00 |
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f838765834
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Multi-state modification for qmcpack
|
2017-12-19 18:27:39 +01:00 |
|
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
|
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
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
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333b4b1b07
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Fixed MRCEPA
|
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
|
2017-12-18 18:37:04 +01:00 |
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7bb866e8ad
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Forgot file
|
2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
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cf28b687e0
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Merge branch 'feature/sym' into develop
|
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
|
2017-12-18 10:20:10 +01:00 |
|
Anthony Scemama
|
87e00d415b
|
mrcc_zmq updated for recent changes (#57)
|
2017-12-18 09:34:06 +01:00 |
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407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +01:00 |
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Yann Garniron
|
ff8bc16a9c
|
dress_zmq with null dressing
|
2017-12-15 16:21:04 +01:00 |
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816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
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a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
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60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
|
Yann Garniron
|
7d0af98625
|
mrcc_zmq updated for recent changes
|
2017-12-11 15:28:24 +01:00 |
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61d1a2b551
|
Fixed old FCI:
|
2017-12-08 17:07:28 +01:00 |
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f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
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ad58d8c55d
|
Removed ezfio_interface file
|
2017-12-08 14:12:39 +01:00 |
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a3c3a32519
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-12-08 14:12:20 +01:00 |
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2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
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|
2b1d6bc9fc
|
Cleaning
|
2017-12-08 09:45:18 +01:00 |
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|
4f0a90bf6a
|
Fixed EZFIO
|
2017-12-07 10:25:36 +01:00 |
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97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
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f7d715ba6c
|
CIS doesn't read wf
|
2017-12-06 19:22:52 +01:00 |
|
garniron
|
a14e69bdb7
|
Merge branch 'master' into master
|
2017-12-06 16:16:44 +01:00 |
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d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
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|
44f91e4187
|
MRCC merge with garniroy, broken
|
2017-12-04 12:04:46 +01:00 |
|
Anthony Scemama
|
a846375d25
|
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
|
2017-12-04 10:49:37 +01:00 |
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7131a21be6
|
Bug in analyze_wf
|
2017-12-04 10:31:54 +01:00 |
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|
0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |
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2e5752f8f5
|
Parallelism OK with 50 nodes
|
2017-11-29 19:10:27 +01:00 |
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db0e74bf37
|
Replace subs by funcs in ZMQ
|
2017-11-29 17:28:55 +01:00 |
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4a7a80679b
|
Control in put/get
|
2017-11-29 13:53:24 +01:00 |
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140a8e30fd
|
Added control ID in zmq_state
|
2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
|
Fixed CISD
|
2017-11-29 10:06:55 +01:00 |
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e4080ce676
|
Fixed CAS_SD
|
2017-11-28 18:20:26 +01:00 |
|
