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df90b9fe98
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Fixed CISD
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2018-07-30 19:17:27 +02:00 |
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7298ba2b66
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MRCC Almost corrected
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2018-07-30 16:37:51 +02:00 |
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62257c95f4
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Max iterations for dressing
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2018-07-25 11:48:12 +02:00 |
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907d41d697
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save_MRCC_wf acceleration
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2018-07-25 01:34:20 +02:00 |
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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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5627445e6f
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Removed rmcc_zmq from tests
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2018-06-28 10:38:57 +02:00 |
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724cab95f4
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Fixed bound
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2018-06-27 16:31:48 +02:00 |
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256048d24f
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Fixed MRCC
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2018-06-27 15:20:33 +02:00 |
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28096c2d83
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Merge branch 'garniron-alpha_factory'
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2018-06-18 18:02:34 +02:00 |
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db6ab659a1
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S2
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2018-05-24 16:19:27 +02:00 |
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9245c090e2
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debugging
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2018-05-22 19:11:10 +02:00 |
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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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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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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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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 |
|
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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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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eacc63624c
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minilisted dress_zmq - mrcc_sto as unittest
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2018-02-14 10:33:11 +01:00 |
|
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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572639e632
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Renaming of modules
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2018-02-09 17:19:23 +01:00 |
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d1a1c359f4
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Missing file
|
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
|
2018-02-09 09:58:19 +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 |
|
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 |
|
Yann Garniron
|
045109056f
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bug with zmq_state
|
2018-01-13 01:55:54 +01:00 |
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2550047bb2
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Fixed mrcc stoch
|
2018-01-10 19:30:02 +01:00 |
|
Yann Garniron
|
80005aa36e
|
fixed file conflict
|
2018-01-09 13:39:06 +01:00 |
|
Yann Garniron
|
5166768d96
|
merged stash
|
2018-01-09 13:29:34 +01:00 |
|
Yann Garniron
|
82d37fa2b2
|
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 |
|
Yann Garniron
|
863782ab79
|
fixed merge
|
2018-01-09 10:41:45 +01:00 |
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a68f3bb909
|
Fixed travis
|
2018-01-05 18:15:34 +01:00 |
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333b4b1b07
|
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
|
Forgot file
|
2017-12-18 18:05:06 +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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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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ad58d8c55d
|
Removed ezfio_interface file
|
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 |
|
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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0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |
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db0e74bf37
|
Replace subs by funcs in ZMQ
|
2017-11-29 17:28:55 +01:00 |
|
Yann Garniron
|
efd37a5adc
|
removed useless parameter coef in mrcc_part_dress_1c
|
2017-11-21 15:10:52 +01:00 |
|
