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https://gitlab.com/januseriksen/pymbe
29 December 2023, 11:32:03 UTC
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Revision Author Date Message Commit Date
9eb69ff Janus Juul Eriksen 20 February 2017, 14:13:52 UTC small cosmetic change 20 February 2017, 14:13:52 UTC
62fefa7 Janus Juul Eriksen 20 February 2017, 14:11:56 UTC finished numpy stuff (work remains on the mpi version) 20 February 2017, 14:11:56 UTC
be25d94 Janus Juul Eriksen 20 February 2017, 13:40:27 UTC switch to numpy arrays for tuple and energy_inc 20 February 2017, 13:40:27 UTC
7b39c2a Janus Juul Eriksen 20 February 2017, 11:29:11 UTC preparation for numpy arrays. 20 February 2017, 11:29:11 UTC
8d414ca Janus Juul Eriksen 20 February 2017, 08:39:47 UTC changed handling and layout of tuples and energy_inc lists 20 February 2017, 08:39:47 UTC
669accd Janus Juul Eriksen 19 February 2017, 11:42:58 UTC rename: e_tot -> prim_energy + e_corr -> corr_energy 19 February 2017, 11:42:58 UTC
14ce375 Janus Juul Eriksen 17 February 2017, 22:37:31 UTC Merge branch 'new_bg_order' into 'master' New bg order See merge request !9 17 February 2017, 22:37:31 UTC
8dab373 Janus Juul Eriksen 17 February 2017, 15:15:28 UTC impl. first take on mpi version of energy_summation. 17 February 2017, 15:15:28 UTC
5a47b0c Janus Juul Eriksen 17 February 2017, 10:13:13 UTC yet new version of energy_summation with list_iterator 17 February 2017, 10:13:13 UTC
9bfe8fa Janus Juul Eriksen 17 February 2017, 09:35:42 UTC new version of energy_summation routine in place 17 February 2017, 09:35:42 UTC
759041f Janus Juul Eriksen 17 February 2017, 08:13:45 UTC rename: energy_calc_* -> energy_kernel_* + bg_order -> energy_summation 17 February 2017, 08:13:45 UTC
2b39f65 Janus Juul Eriksen 17 February 2017, 07:53:32 UTC Merge branch 'new_orb_generator' into 'master' New orb generator See merge request !8 17 February 2017, 07:53:32 UTC
fa29489 Janus Juul Eriksen 17 February 2017, 07:52:26 UTC polish of mpi impl. of orb_generation. 17 February 2017, 07:52:26 UTC
3e76425 Janus Juul Eriksen 16 February 2017, 12:23:34 UTC sort tup[k-1] at the end of orb_generator_master 16 February 2017, 12:23:34 UTC
4558024 Janus Juul Eriksen 16 February 2017, 12:15:34 UTC impl. mpi version of new orb_generator 16 February 2017, 12:15:34 UTC
c7546c6 Janus Juul Eriksen 16 February 2017, 11:39:23 UTC time also call to bg_order 16 February 2017, 11:39:23 UTC
dd8aad7 Janus Juul Eriksen 16 February 2017, 11:20:54 UTC adapt module imports to new mpi file structure 16 February 2017, 11:20:54 UTC
1ddc0ff Janus Juul Eriksen 16 February 2017, 10:36:11 UTC work on mpi - split main mpi file 16 February 2017, 10:36:11 UTC
d77d0b7 Janus Juul Eriksen 16 February 2017, 09:13:18 UTC new orb_generator in place 16 February 2017, 09:13:18 UTC
a15704f Janus Juul Eriksen 15 February 2017, 13:26:38 UTC bump version from 0.3 to 0.4 15 February 2017, 13:26:38 UTC
a3d2031 Janus Juul Eriksen 15 February 2017, 13:16:20 UTC Merge branch 'miscellaneous' into 'master' Miscellaneous See merge request !7 15 February 2017, 13:16:20 UTC
f4011b2 Janus Juul Eriksen 15 February 2017, 08:43:23 UTC bugfix for piping of stdout to stdout.out 15 February 2017, 08:43:23 UTC
e87033e Janus Juul Eriksen 15 February 2017, 08:26:13 UTC fix to mpi_time_work: reduce before (potential) ref calc 15 February 2017, 08:26:13 UTC
d144077 Janus Juul Eriksen 15 February 2017, 07:35:33 UTC update examples/input-param.inp 15 February 2017, 07:35:33 UTC
39e1156 Janus Juul Eriksen 15 February 2017, 07:34:26 UTC remove the whole *[0] unnecessary layer from all the lists. 15 February 2017, 07:34:26 UTC
22ae5ea Janus Juul Eriksen 14 February 2017, 15:17:40 UTC polish 14 February 2017, 15:17:40 UTC
d720e0f Janus Juul Eriksen 14 February 2017, 14:47:48 UTC del tmp lists in bg_orbitals.py 14 February 2017, 14:47:48 UTC
4fbc0f1 Janus Juul Eriksen 14 February 2017, 14:28:10 UTC put call to master energy routine inside bg_energy 14 February 2017, 14:28:10 UTC
bad8a1c Janus Juul Eriksen 14 February 2017, 14:17:53 UTC polish 14 February 2017, 14:17:53 UTC
be948ee Janus Juul Eriksen 14 February 2017, 14:07:16 UTC polish 14 February 2017, 14:07:16 UTC
5b98441 Janus Juul Eriksen 14 February 2017, 14:03:02 UTC switched to bg_plotting.py 14 February 2017, 14:03:02 UTC
e535aeb Janus Juul Eriksen 14 February 2017, 13:54:07 UTC switched to bg_orbitals.py 14 February 2017, 13:54:07 UTC
70c78e1 Janus Juul Eriksen 14 February 2017, 13:32:56 UTC swtiched to bg_mpi_* 14 February 2017, 13:32:56 UTC
a56fb2a Janus Juul Eriksen 14 February 2017, 12:36:26 UTC switched to bg_driver.py 14 February 2017, 12:36:26 UTC
ae8ae9a Janus Juul Eriksen 14 February 2017, 12:31:53 UTC switched to bg_info.py 14 February 2017, 12:31:53 UTC
da95332 Janus Juul Eriksen 14 February 2017, 12:27:02 UTC swtiched to bg_energy.py 14 February 2017, 12:27:02 UTC
10706c8 Janus Juul Eriksen 14 February 2017, 12:17:49 UTC switched to bg_utilities.py 14 February 2017, 12:17:49 UTC
10dd365 Janus Juul Eriksen 14 February 2017, 12:09:26 UTC switched to bg_cfour.py 14 February 2017, 12:09:26 UTC
d62349a Janus Juul Eriksen 14 February 2017, 12:03:59 UTC switched to bg_main.py and bg_print.py 14 February 2017, 12:03:59 UTC
93f432f Janus Juul Eriksen 14 February 2017, 10:33:45 UTC Merge branch 'miscellaneous' of gitlab.com:januseriksen/inc-corr into miscellaneous 14 February 2017, 10:33:45 UTC
7179361 Janus Juul Eriksen 14 February 2017, 10:32:50 UTC don't remove slave env when mpi_parallel == False 14 February 2017, 10:32:50 UTC
b9d71a8 Janus Juul Eriksen 14 February 2017, 10:31:48 UTC don't bcast any mpifpy objects (here: MPI comm world) 14 February 2017, 10:31:48 UTC
562c314 Janus Juul Eriksen 14 February 2017, 10:31:16 UTC bugfix for basis set input 14 February 2017, 10:31:16 UTC
dc0c72a Janus Juul Eriksen 14 February 2017, 10:30:42 UTC bugfix for corr_thres = 0.0 % 14 February 2017, 10:30:42 UTC
90d62fc Janus Juul Eriksen 14 February 2017, 10:30:15 UTC bugfix to when input corr_order is too high. 14 February 2017, 10:30:15 UTC
0843df3 Janus Juul Eriksen 13 February 2017, 13:49:59 UTC way too many changes for one commit. 13 February 2017, 13:49:59 UTC
57cfc1d Janus Juul Eriksen 13 February 2017, 12:19:14 UTC removing general routines 13 February 2017, 12:19:14 UTC
a207e67 Janus Juul Eriksen 13 February 2017, 12:18:47 UTC cleaning up (removing) general routines 13 February 2017, 12:18:47 UTC
a83c77e Janus Juul Eriksen 13 February 2017, 10:13:22 UTC fix to orb_entang_rout for frozen core 13 February 2017, 10:13:22 UTC
d0ddd19 Janus Juul Eriksen 13 February 2017, 09:36:32 UTC don't copy CFOUR executables to scr_dir 13 February 2017, 09:36:32 UTC
5f7f716 Janus Juul Eriksen 10 February 2017, 15:24:57 UTC updated examples/input-param.inp to current format 10 February 2017, 15:24:57 UTC
9557cdf Janus Juul Eriksen 10 February 2017, 15:17:01 UTC updated README.md with seaborn note 10 February 2017, 15:17:01 UTC
bc4eb97 Janus Juul Eriksen 10 February 2017, 15:15:50 UTC Merge branch 'mpi_time' into 'master' Mpi time See merge request !6 10 February 2017, 15:15:50 UTC
23d7d55 Janus Juul Eriksen 10 February 2017, 15:14:34 UTC impl. new mpi_time_plot and added mpi timingss to print-out 10 February 2017, 15:14:34 UTC
924348f Janus Juul Eriksen 10 February 2017, 13:51:11 UTC mpi_time_idle, _comm, and _work implemented 10 February 2017, 13:51:11 UTC
2029ed0 Janus Juul Eriksen 10 February 2017, 11:34:51 UTC Merge branch 'e_contrib_plot' into 'master' E contrib plot See merge request !5 10 February 2017, 11:34:51 UTC
1e71367 Janus Juul Eriksen 10 February 2017, 11:33:28 UTC orb_con_plot + new orb_con_abs/rel lists in place. 10 February 2017, 11:33:28 UTC
9d40e81 Janus Juul Eriksen 09 February 2017, 18:34:09 UTC tmp commit before updating orb_con and plotting rout 09 February 2017, 18:34:09 UTC
8649f2e Janus Juul Eriksen 09 February 2017, 11:06:49 UTC cosmetic change to calc of orb_con 09 February 2017, 11:06:49 UTC
efbc6bc Janus Juul Eriksen 09 February 2017, 10:49:00 UTC screening with keyword 'screen-tot' works 09 February 2017, 10:49:00 UTC
7e4ca49 Janus Juul Eriksen 09 February 2017, 09:45:59 UTC total orb con screening seems to work 09 February 2017, 09:45:59 UTC
1759317 Janus Juul Eriksen 08 February 2017, 13:43:39 UTC first commit towards implementing orb_arr and orb_con 08 February 2017, 13:43:39 UTC
3f1091f Janus Juul Eriksen 08 February 2017, 12:40:35 UTC tmp commit with work on orb_entang_rout 08 February 2017, 12:40:35 UTC
56fd76f Janus Juul Eriksen 08 February 2017, 08:27:48 UTC Merge branch 'energy_corr' into 'master' Energy corr See merge request !4 08 February 2017, 08:27:48 UTC
3d19f19 Janus Juul Eriksen 08 February 2017, 08:26:12 UTC added header for reference calculation 08 February 2017, 08:26:12 UTC
8ccc951 Janus Juul Eriksen 08 February 2017, 08:22:42 UTC bugfixes for screened energy correction. 08 February 2017, 08:22:42 UTC
c7cec32 Janus Juul Eriksen 07 February 2017, 15:52:03 UTC bugfix to screening in energy corr. 07 February 2017, 15:52:03 UTC
72455f4 Janus Juul Eriksen 07 February 2017, 13:56:21 UTC energy corr. with screening appears to work. 07 February 2017, 13:56:21 UTC
b3b6bc2 Janus Juul Eriksen 07 February 2017, 11:47:22 UTC new orb_generator + corr. w/o screening works 07 February 2017, 11:47:22 UTC
8d9daad Janus Juul Eriksen 06 February 2017, 08:50:00 UTC changed layout of domain list 06 February 2017, 08:50:00 UTC
12b0667 Janus Juul Eriksen 02 February 2017, 22:33:21 UTC report all (k<=order) corrected curves in abs and rel plots. 02 February 2017, 22:33:21 UTC
6043fd5 Janus Juul Eriksen 02 February 2017, 18:14:28 UTC implemented energy correction for mono exp 02 February 2017, 18:14:28 UTC
1906876 Janus Juul Eriksen 02 February 2017, 13:06:49 UTC name change from 'est' to 'corr' 02 February 2017, 13:06:49 UTC
a025cea Janus Juul Eriksen 02 February 2017, 12:33:46 UTC Add readme.md 02 February 2017, 12:33:46 UTC
19b5b12 Janus Juul Eriksen 02 February 2017, 12:30:31 UTC Merge branch 'mpi_energy' into 'master' Mpi energy See merge request !3 02 February 2017, 12:30:31 UTC
48dbc48 Janus Juul Eriksen 02 February 2017, 12:28:47 UTC improve load balancing for energy est. 02 February 2017, 12:28:47 UTC
5dff8e4 Janus Juul Eriksen 02 February 2017, 10:56:21 UTC energy est. for mono exp. also mpi parallelized 02 February 2017, 10:56:21 UTC
ffc198f Janus Juul Eriksen 02 February 2017, 10:06:10 UTC moved energy_calc routine for energy est. 02 February 2017, 10:06:10 UTC
a325297 Janus Juul Eriksen 02 February 2017, 09:37:56 UTC split e_rout into driver + e_rout 02 February 2017, 09:37:56 UTC
5b3c93f Janus Juul Eriksen 02 February 2017, 09:19:05 UTC updated summary and debug print-outs 02 February 2017, 09:19:05 UTC
86f8897 Janus Juul Eriksen 02 February 2017, 08:49:09 UTC updated debug print-out 02 February 2017, 08:49:09 UTC
f256e73 Janus Juul Eriksen 01 February 2017, 22:07:18 UTC mpi for mono expansion energy calcs is working. 01 February 2017, 22:07:18 UTC
bc85ba8 Janus Juul Eriksen 31 January 2017, 15:23:23 UTC add main slave routine + rank specific scr folder 31 January 2017, 15:23:23 UTC
ff70491 Janus Juul Eriksen 31 January 2017, 12:06:16 UTC Merge branch 'energy_est' into 'master' Energy est See merge request !2 31 January 2017, 12:06:16 UTC
33df5f2 Janus Juul Eriksen 30 January 2017, 11:21:09 UTC make python 3.+ changes. 30 January 2017, 11:21:09 UTC
65d04c6 Janus Juul Eriksen 28 January 2017, 20:00:30 UTC changed status print-out - rm theo number and incl. time_gen 28 January 2017, 20:00:30 UTC
91b98a6 Janus Juul Eriksen 28 January 2017, 19:15:59 UTC impl. new routine inc_corr_order_est 28 January 2017, 19:15:59 UTC
dd76393 Janus Juul Eriksen 28 January 2017, 19:03:40 UTC changed ylimit for insert in abs_energy_plot. 28 January 2017, 19:03:40 UTC
d792369 Janus Juul Eriksen 28 January 2017, 15:05:31 UTC incl. energy est. in all plots + polish... 28 January 2017, 15:05:31 UTC
de991e4 Janus Juul Eriksen 28 January 2017, 13:43:05 UTC make insert in abs_energy_plot 28 January 2017, 13:43:05 UTC
5ecb830 Janus Juul Eriksen 27 January 2017, 20:54:04 UTC reimplement n_tuples_plot routine 27 January 2017, 20:54:04 UTC
3b0d8fd Janus Juul Eriksen 27 January 2017, 13:20:25 UTC update print-out in summary 27 January 2017, 13:20:25 UTC
c2658db Janus Juul Eriksen 27 January 2017, 09:33:24 UTC bugfix for est_model 27 January 2017, 09:33:24 UTC
9c85715 Janus Juul Eriksen 26 January 2017, 21:11:07 UTC energy est. for mono exp. works. 26 January 2017, 21:11:07 UTC
56b145f Janus Juul Eriksen 21 January 2017, 22:24:27 UTC almost there... need (at least) four missing items. 21 January 2017, 22:24:27 UTC
069f184 Janus Juul Eriksen 21 January 2017, 21:48:24 UTC split mono_exp and orb screening. 21 January 2017, 21:48:24 UTC
026ab3a Janus Juul Eriksen 21 January 2017, 09:49:53 UTC first commit en route to new energy estimation framework. 21 January 2017, 09:49:53 UTC
3a04465 Janus Juul Eriksen 19 January 2017, 09:43:28 UTC prepare for energy estimation by introducing level (MACRO/ESTIM/REF) 19 January 2017, 09:43:28 UTC
812d987 Janus Juul Eriksen 19 January 2017, 09:42:49 UTC improved input handling and sanity chk 19 January 2017, 09:42:49 UTC
0b33f07 Janus Juul Eriksen 18 January 2017, 13:03:10 UTC fix for MP2 (for future debugging purposes) 18 January 2017, 13:03:10 UTC
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