https://gitlab.com/januseriksen/pymbe

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Revision Author Date Message Commit Date
5871e39 changed determination of nocc 24 March 2017, 10:00:17 UTC
199b595 Merge branch 'natural_orbs' 22 March 2017, 18:55:12 UTC
292defc impl. option to use mp2 nat. orbs. - default is OFF 22 March 2017, 18:54:08 UTC
1fd493e Merge branch 'norm_dist_screen' 21 March 2017, 08:15:34 UTC
bc9093a impl. prim_e_thres 21 March 2017, 08:14:48 UTC
d3f9d87 fix stupid xticklabels in n_tuples_plot 20 March 2017, 21:06:29 UTC
c5d149d impl. orb_ent_plot for orders begin and end 20 March 2017, 15:31:04 UTC
9b6c14d 8th attempt - doubling of thres at each order 20 March 2017, 12:29:06 UTC
c25ba60 7th attempt - screen based on two succeeding orders. 20 March 2017, 08:55:08 UTC
8a927f7 change y-label in time_plot 20 March 2017, 08:10:29 UTC
7257177 change color scheme for theo in n_tuples_plot. 20 March 2017, 08:04:25 UTC
b1ba178 cut off plots in orb_con_order_plot 17 March 2017, 23:19:45 UTC
9cf2006 bug-to-the-fix 17 March 2017, 23:06:16 UTC
b290e9d bugfixes, sigh... 17 March 2017, 22:42:34 UTC
904bc43 Merge branch 'norm_dist_screen' of gitlab.com:januseriksen/bg-corr into norm_dist_screen 17 March 2017, 22:03:30 UTC
3dba828 Merge branch 'norm_dist_screen' of gitlab.com:januseriksen/bg-corr into norm_dist_screen 17 March 2017, 22:03:05 UTC
82c9243 fix (unlikely) bug for k == end and conv 17 March 2017, 22:01:57 UTC
389845d only call print_orb_info for debug runs. 17 March 2017, 21:59:36 UTC
85096c8 change suptitle in orb_ent_plot 17 March 2017, 21:56:32 UTC
23c113a Merge branch 'master' into norm_dist_screen 17 March 2017, 21:38:40 UTC
67f38b8 Merge branch 'norm_dist_screen' 17 March 2017, 21:38:00 UTC
ae7ee0d Merge branch 'mpi_improvements' 17 March 2017, 21:37:13 UTC
fd5dc86 impl. new orb_con_order_plot function 17 March 2017, 21:22:56 UTC
f8b8d46 fix to previous commit + fc bugfix for occ exp 17 March 2017, 15:32:52 UTC
dca2017 impl. orb_ent_plot and orb_con_plot. 17 March 2017, 12:31:46 UTC
f25bea5 fix to last commit 16 March 2017, 15:16:17 UTC
c554cfe 6th attempt: adaptive threshold by thres_step 16 March 2017, 14:56:56 UTC
745a4b9 polish 16 March 2017, 12:58:02 UTC
016351c make inserts in dev_ref_plot 16 March 2017, 12:12:20 UTC
acf0bc5 5th attempt 16 March 2017, 09:37:43 UTC
72ee10c remove unused dist_main array in bg_mpi_time.py 16 March 2017, 08:46:31 UTC
ea334f2 fix n_tuples_plot + fix bug related to user-input max_order 16 March 2017, 08:03:47 UTC
0289113 changed loc for legend in time_plot 15 March 2017, 13:57:59 UTC
e529d86 4th attempt 15 March 2017, 12:49:31 UTC
01e6515 3rd attempt 15 March 2017, 08:38:35 UTC
27cc807 minor changes to n_tuples plot 14 March 2017, 15:55:15 UTC
7f03df1 print_orb_info: only orb_contribs and always call this, not only for debug 14 March 2017, 14:14:54 UTC
c001e54 2nd attempt at new screening 14 March 2017, 12:27:16 UTC
54f50b4 1st attempt at new screening 14 March 2017, 10:35:31 UTC
0f94e3b relax requirement for screening from .and. to .or. in update_domains 13 March 2017, 09:17:20 UTC
c6016c0 fix stupid fc bug 13 March 2017, 09:17:08 UTC
94736e8 remove screening based on tot orb cont 13 March 2017, 08:59:01 UTC
7ba618b Merge branch 'mpi_improvements' of gitlab.com:januseriksen/bg-corr into mpi_improvements 10 March 2017, 21:29:57 UTC
ddcfc2e return to old handling of backend prog 10 March 2017, 21:28:11 UTC
7a5586a Merge branch 'mpi_improvements' of gitlab.com:januseriksen/bg-corr into mpi_improvements 10 March 2017, 15:57:18 UTC
07974a0 do not store executs in scr dir 10 March 2017, 15:56:39 UTC
a9c1356 Merge branch 'mpi_improvements' of gitlab.com:januseriksen/bg-corr into mpi_improvements 10 March 2017, 15:44:32 UTC
189c850 have backend prog local 10 March 2017, 15:43:01 UTC
6b5ee16 Merge branch 'mpi_improvements' 10 March 2017, 14:38:55 UTC
a3caba5 OUTPUT.OUT -> OUTPUT_rank.OUT 10 March 2017, 14:32:16 UTC
131dfa1 Merge branch 'mpi_improvements' 10 March 2017, 14:00:48 UTC
9d149f3 chnage stdout and stderr in subprocess.call 10 March 2017, 14:00:04 UTC
ad004ac Merge branch 'mpi_improvements' 09 March 2017, 13:33:35 UTC
d1f4cdf change scr -> scr_dir and wrk -> wrk_dir 09 March 2017, 13:32:17 UTC
cfafce3 bugfixes to previous commit in the case of no mpi 09 March 2017, 13:05:01 UTC
53688d5 remove phase timings - calc these from master timings 09 March 2017, 12:43:52 UTC
285225c Merge branch 'mpi_improvements' 09 March 2017, 09:23:06 UTC
b14d79a work on numpy-based coll comm 09 March 2017, 09:22:24 UTC
945a164 fix print-out of timings 09 March 2017, 08:50:57 UTC
b379ad1 Merge branch 'mpi_improvements' 08 March 2017, 14:45:00 UTC
f3ada9b use conv. pickle-based coll comm in bcast_tuples 08 March 2017, 14:44:18 UTC
6ab394f Merge branch 'mpi_improvements' 08 March 2017, 09:47:16 UTC
64b9fe1 changed dtype for tuples from np.int (64) to explicit np.int32 08 March 2017, 09:46:14 UTC
9212421 Merge branch 'mpi_improvements' 07 March 2017, 12:24:31 UTC
9a70587 finish up parallel work. 07 March 2017, 12:22:37 UTC
89eb789 finish up batching of coll comm 07 March 2017, 12:12:36 UTC
6a09c7e impl. new bcast_domains and bcast_tuples + fixed phase timings. 07 March 2017, 11:32:07 UTC
da8b8cd move allred_e_inc to separate function 06 March 2017, 15:02:16 UTC
0fae7ef reimpl. parallel orb-gen + fixed a number of bugs for occ exp. with fc 06 March 2017, 14:47:01 UTC
47208cd incl comments for batched coll. comm. in energy_summation_par 06 March 2017, 10:23:58 UTC
64583a8 pythonize syntax in energy_summation_par 06 March 2017, 10:08:20 UTC
0f962c9 Merge branch 'mpi_improvements' 06 March 2017, 09:39:30 UTC
d2f1c11 changed print-out of n_tup 06 March 2017, 09:36:06 UTC
f3b7270 changed print-out of timings in summary 06 March 2017, 09:00:29 UTC
51efc4e introduced mpi_max_elms variable 05 March 2017, 12:20:13 UTC
1d7e1f3 batching of Bcast in energy_summation_par 05 March 2017, 12:08:50 UTC
079916a Merge branch 'mpi_improvements' 03 March 2017, 23:48:04 UTC
5adc552 fix total timings in summary 03 March 2017, 23:47:24 UTC
12e9748 several random bugfixes in one commit... 03 March 2017, 23:34:21 UTC
106d9a5 incl. total results also in phase plot + moved legends 03 March 2017, 22:22:46 UTC
9896caf include total results for mpi_time_plot 03 March 2017, 21:51:37 UTC
2528da1 Merge branch 'mpi_improvements' 03 March 2017, 19:38:40 UTC
df0aa98 stupid bugfixes that should have been checked prior to previous commits. 03 March 2017, 19:37:47 UTC
bdce95f make the code more nice in orb_contrib routines 03 March 2017, 19:27:24 UTC
59ff0a9 Merge branch 'master' into mpi_improvements 03 March 2017, 19:09:40 UTC
1b4bce1 tmp bugifx for orb_ent in merge_finish 03 March 2017, 19:01:13 UTC
efeb1ad Merge branch 'mpi_improvements' 03 March 2017, 14:53:19 UTC
423e7f1 remove leftover print-out 03 March 2017, 14:52:45 UTC
07a4f39 reintroduce master/slave protocol for energy_kernel 03 March 2017, 14:51:11 UTC
eb5141e remove redundant n_tup lists. 03 March 2017, 10:21:30 UTC
709bb45 change summary_mpi_time back to incl. init timings 02 March 2017, 15:00:32 UTC
f62c645 work on orb_ent_par 02 March 2017, 14:28:11 UTC
20a5495 split orb_ent routine 02 March 2017, 12:46:58 UTC
fdc2b43 change loop ordering in orb_ent 02 March 2017, 11:53:10 UTC
105da51 Merge branch 'mpi_improvements' 01 March 2017, 14:44:54 UTC
acae08e attempt to fix bug for time_remain at max_corr_order 01 March 2017, 14:41:49 UTC
439972f finish set impl. needs testing... 01 March 2017, 14:26:52 UTC
04d81d1 even more work... 01 March 2017, 13:13:31 UTC
fafdc34 further work on orb_ent 01 March 2017, 13:00:57 UTC
628ba20 orb_ent and orb_arr as numpy arrays 01 March 2017, 12:47:35 UTC
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