https://gitlab.com/januseriksen/pymbe

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Revision Author Date Message Commit Date
d1a3f67 Merge branch 'dev' 23 November 2020, 15:05:29 UTC
6f02784 restart fix 23 November 2020, 10:43:54 UTC
b74b76a Merge branch 'bookkeeping' into dev 20 November 2020, 12:36:05 UTC
fce83fe bug fix for occ-only or virt-only reference spaces 20 November 2020, 11:10:57 UTC
e374e9d pair correlation information 20 November 2020, 09:46:20 UTC
5740325 Update README.md 28 October 2020, 16:37:00 UTC
189fb48 simplified thres 28 October 2020, 16:28:47 UTC
6ebd5ed don't force OMP_NUM_THREADS = 1 28 October 2020, 16:06:51 UTC
1090888 revert back to fast (memory-intensive) code 28 October 2020, 15:47:41 UTC
9aab63e entanglement measure (WIP) 27 October 2020, 14:42:07 UTC
0f42a87 pi-pruning fix 19 June 2020, 22:11:21 UTC
07daa5d Merge branch 'dev' 10 June 2020, 08:51:41 UTC
5998865 fix mbe_header for restart runs 02 May 2020, 08:21:16 UTC
bd8341d new list of thresholds 26 April 2020, 08:08:14 UTC
b1b07b5 new relative screening 22 April 2020, 11:50:44 UTC
8768c1f stupid fix to previous commit 25 March 2020, 15:56:25 UTC
6d64521 changes to restart 25 March 2020, 10:10:45 UTC
96bf363 another restart fix (for tup_b) 14 March 2020, 08:58:39 UTC
2920b7a purging fix 12 March 2020, 10:54:50 UTC
a8ad6c9 fix to last commit 12 March 2020, 09:46:54 UTC
782cbcf restart fix 12 March 2020, 08:47:26 UTC
739345c changed get_pymbe_path() 09 March 2020, 16:16:00 UTC
88e4275 change geometry print 09 March 2020, 16:03:08 UTC
d835d30 Merge branch 'master' into dev 09 March 2020, 13:21:50 UTC
1931887 Merge branch 'dev' 09 March 2020, 13:21:29 UTC
738ed0a Merge branch 'sparsity' into dev 09 March 2020, 13:21:06 UTC
b7d6235 update runtests 09 March 2020, 12:49:21 UTC
24501d2 update LICENSE 09 March 2020, 11:48:39 UTC
b521693 update README.md 09 March 2020, 11:47:58 UTC
ca46a24 update a few doctests 09 March 2020, 11:46:13 UTC
dbdecb7 changed imports 09 March 2020, 11:23:34 UTC
09426a6 a few cc updates 08 March 2020, 21:06:13 UTC
34bd05c allow for avas selection as well 02 March 2020, 16:10:18 UTC
5dfd23b implemented use of pios method 02 March 2020, 11:49:36 UTC
e6f1e3a changed output ever so slightly 01 March 2020, 09:30:27 UTC
76a19f7 reintroduce restart print 29 February 2020, 09:04:37 UTC
166696f re-formatted some output 23 February 2020, 14:48:51 UTC
0e4244a hopefully improved restart 23 February 2020, 14:25:40 UTC
7d306bb fix for non-vac references 20 February 2020, 14:30:56 UTC
77c62ab more doctests 20 February 2020, 13:20:08 UTC
003de2c updated tools.py 20 February 2020, 11:47:00 UTC
29a7dd5 updated mbe.py 20 February 2020, 11:46:14 UTC
ebe4a9f some renaming 20 February 2020, 10:34:05 UTC
0b3cd95 WIP: mbe-1 & mbe-2 - pt 9 (ready for testing) 19 February 2020, 22:55:02 UTC
43c443f WIP: mbe-1 & mbe-2 - pt 8 (restart) 19 February 2020, 16:02:10 UTC
5329666 WIP: mbe-1 & mbe-2 - pt 7 (restart) 19 February 2020, 15:29:27 UTC
fd77922 WIP: mbe-1 & mbe-2 - pt 6 19 February 2020, 14:18:41 UTC
af66568 WIP: mbe-1 & mbe-2 - pt 5 19 February 2020, 14:00:15 UTC
6feeaa4 WIP: mbe-1 & mbe-2 - pt 4 19 February 2020, 13:50:35 UTC
3777179 WIP: mbe-1 & mbe-2 - pt 3 19 February 2020, 13:38:41 UTC
91d2dd8 WIP: mbe-1 & mbe-2 - pt 2 19 February 2020, 13:06:07 UTC
98c158f WIP: mbe-1 & mbe-2 19 February 2020, 12:31:07 UTC
ac100b4 update output 19 February 2020, 10:09:07 UTC
e4dfc49 change to output 18 February 2020, 12:57:26 UTC
843b773 improve upon pruning 18 February 2020, 11:37:18 UTC
945252a move from 0.8 to 0.9 18 February 2020, 11:23:38 UTC
2273bf1 comments 18 February 2020, 11:19:55 UTC
e9edba9 fold in screening into mbe 18 February 2020, 11:04:04 UTC
975cec8 optimised screening further 17 February 2020, 22:18:41 UTC
f625b35 restart fixes 17 February 2020, 20:11:42 UTC
77411b7 update output 17 February 2020, 16:24:59 UTC
e33385f WIP: purging ready for testing. 17 February 2020, 15:09:58 UTC
04bf99b WIP: purging pt 2 17 February 2020, 14:56:03 UTC
d85ac92 WIP: purging 17 February 2020, 13:41:28 UTC
d467933 WIP: restart (after each order) + changed screen_results function 16 February 2020, 14:57:12 UTC
09383bf update results.py 15 February 2020, 14:46:42 UTC
77c23e1 WIP: screening works 15 February 2020, 14:32:40 UTC
98b5179 WIP: hashes done 15 February 2020, 14:08:55 UTC
db4e9f1 WIP: dipoles 14 February 2020, 15:12:42 UTC
475e9a5 WIP: increments 14 February 2020, 14:24:08 UTC
3fbf728 Merge branch 'new_screen' into dev 14 February 2020, 10:11:20 UTC
370d598 polish 13 February 2020, 10:17:43 UTC
53d16a7 fixes for non-vac refs 13 February 2020, 10:02:20 UTC
581fbd0 Merge branch 'dev' into new_screen 12 February 2020, 16:04:55 UTC
a3277a1 Merge branch 'master' into dev 12 February 2020, 16:04:38 UTC
ddd9e43 Merge branch 'dev' 12 February 2020, 16:04:14 UTC
7739847 Merge branch 'new_screen' into dev 12 February 2020, 16:03:49 UTC
1742a91 doctests in mbe.py 12 February 2020, 16:01:09 UTC
b5b8e4e doctests in tools.py 12 February 2020, 15:20:59 UTC
59ac525 fix doctests in kernel.py 12 February 2020, 14:19:36 UTC
72c89a6 change handling of dipole integrals 11 February 2020, 15:25:05 UTC
eba8b2b one more fix 07 February 2020, 15:57:42 UTC
1794f6f stupid bugfix 07 February 2020, 15:55:41 UTC
f3e451c README update 07 February 2020, 15:50:05 UTC
935bf76 rst works for pi-pruning 30 January 2020, 09:06:07 UTC
30d68f8 fix 30 January 2020, 08:02:15 UTC
ce06029 rst work 29 January 2020, 09:52:01 UTC
a414c1d change to tup_start 29 January 2020, 09:08:04 UTC
97a44cc change PI_SYMM_C2V 29 January 2020, 08:56:32 UTC
e3a990b rst_read fix 29 January 2020, 08:55:55 UTC
31ff60a dipole fix 27 January 2020, 13:41:54 UTC
ef19edf fix for screening of dipoles 27 January 2020, 10:59:18 UTC
bb815ed inserted another local barrier 27 January 2020, 10:15:17 UTC
85090d1 slight change to results 26 January 2020, 14:03:35 UTC
e850629 sigh, stupid fix to last commit 26 January 2020, 13:06:05 UTC
2fcae53 more restart fixes 26 January 2020, 09:23:14 UTC
c1eb28a restart fix 25 January 2020, 20:48:42 UTC
8370d3e another minor update 24 January 2020, 12:32:10 UTC
b775484 minor update to last commit 24 January 2020, 12:31:39 UTC
30e80f0 update pymbe.results 24 January 2020, 11:36:12 UTC
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