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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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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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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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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2550047bb2
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Fixed mrcc stoch
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2018-01-10 19:30:02 +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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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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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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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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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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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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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +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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Yann Garniron
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efd37a5adc
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removed useless parameter coef in mrcc_part_dress_1c
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2017-11-21 15:10:52 +01:00 |
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Yann Garniron
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aec9872ccb
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removed delta_ij_cancel
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2017-11-21 14:55:31 +01:00 |
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Yann Garniron
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eb5b802bfb
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merged mrcc_sto
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2017-11-20 11:03:58 +01:00 |
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Yann Garniron
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e1fb8eded2
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hardcoded and arbitrary target absolute error for mrcc_zmq
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2017-11-20 10:56:04 +01:00 |
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Yann Garniron
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159b4ce498
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checkpoints were triggered at wrong time
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2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
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corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
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Yann Garniron
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19f3671775
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checkpointed mrcc_zmq
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2017-11-06 13:18:23 +01:00 |
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Yann Garniron
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d84fbabb8d
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mrcc_zmq
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2017-10-27 11:14:22 +02:00 |
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Yann Garniron
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2f2840ebb5
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missing files.......
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2017-10-23 09:57:33 +02:00 |
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Yann Garniron
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b5b333904f
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mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
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2017-10-23 09:56:38 +02:00 |
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Yann Garniron
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70543a965f
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delta_cancel was uninitialized
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2017-10-18 15:10:15 +02:00 |
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Yann Garniron
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59976b6c58
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experimental (not working) delta_cancel
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2017-10-17 16:05:51 +02:00 |
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Yann Garniron
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8803659492
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missing file...
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2017-10-12 10:06:25 +02:00 |
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Yann Garniron
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df26d62868
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experimental mrcc_sto
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2017-10-12 10:05:27 +02:00 |
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Yann Garniron
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b5750ed87b
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not very efficient but working mrsc2
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2017-10-06 13:05:57 +02:00 |
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f07790632d
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print
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2017-09-14 17:20:42 +02:00 |
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c2cbe390e1
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Fixed ddcc1a5
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2017-06-26 20:59:59 +02:00 |
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45cafb9000
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Removed do_pt2_end for do_pt2
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2017-06-26 19:12:44 +02:00 |
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4cb4d5e416
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Working on Slater dressing
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2017-06-08 22:15:42 +02:00 |
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5f9e60668c
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Fixing travis
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2017-06-07 22:19:27 +02:00 |
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df92bd52e4
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Fixing travis
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2017-06-07 21:56:46 +02:00 |
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bd14aac9bf
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(T)
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2017-06-02 01:15:29 +02:00 |
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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
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2017-05-31 23:47:18 +02:00 |
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e1dbd6795d
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Fixed for new IRPF90
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2017-05-16 16:58:24 +02:00 |
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05df6784da
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Conditional compiling for ZMQ_PUSH
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2017-05-16 16:31:35 +02:00 |
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