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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
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shiftedbk not working - may be removed later
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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
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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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