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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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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f09bd45885
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Optimization in selection
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2017-09-25 13:23:26 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +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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07c7804658
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Fixed itegral8 in CASSD
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2017-09-14 17:16:33 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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f3ceac1fd9
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Working on GPI2
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2017-07-22 13:33:28 +02:00 |
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4845b14fdc
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:48 +02:00 |
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1b801590f3
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:15 +02:00 |
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18f2145b3f
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Added mpirun in OCaml
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2017-07-22 12:50:11 +02:00 |
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872ce460ab
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Added support for GPI2
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2017-07-21 03:34:07 +02:00 |
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e77c7a5244
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Increase precision in MOs for qmcpack
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2017-07-19 23:35:00 +00:00 |
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a5d16ebe29
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Fixed OCaml
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2017-07-18 15:07:23 +02:00 |
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7bb54e2a43
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Working on MPI
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2017-07-17 23:33:42 +02:00 |
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23ab125883
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Fixed QMCPACK interface
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2017-07-15 18:06:20 +02:00 |
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Thomas Applencourt
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a8edfa0490
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:52:27 -05:00 |
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Thomas Applencourt
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68e9657a7a
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:47:55 -05:00 |
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Thomas Applencourt
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1a2e605d08
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:27:35 -05:00 |
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Thomas Applencourt
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8c341dde9e
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 20:09:13 -05:00 |
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Thomas Applencourt
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edcfa8be85
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Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
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2017-07-14 19:38:41 -05:00 |
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Thomas Applencourt
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727b79bcab
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 19:20:10 -05:00 |
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5906cb5ac3
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Fixed truncate_wf_spin
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2017-07-14 19:31:57 +00:00 |
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c46f4c5014
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Fixed truncate
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2017-07-14 14:15:34 +00:00 |
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ca1cdbe79a
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Fixed save_for_qmcpack
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2017-07-14 14:13:01 +00:00 |
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85862811ad
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Truncation in QMC and 4-idx
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2017-07-14 01:26:00 +00:00 |
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67da0834f5
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Correct annoying QMC bug
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2017-07-14 03:12:46 +02:00 |
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