https://gitlab.com/januseriksen/pymbe

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Revision Author Date Message Commit Date
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
35aa987 use np.nan for pi-pruning instead 24 January 2020, 09:23:58 UTC
5fb8209 implemented pi-pruning 23 January 2020, 16:04:22 UTC
3ba1024 bugfix in restricted_idx() 23 January 2020, 15:49:13 UTC
e6bdc51 use tools.fsum() in _sum() 23 January 2020, 12:09:43 UTC
e9066c1 early break in screening 22 January 2020, 16:44:38 UTC
2fb66e6 restart fix 22 January 2020, 14:36:41 UTC
2f3f2b0 restart fix 22 January 2020, 13:21:34 UTC
12dd00c import scipy.special as sc 22 January 2020, 12:12:46 UTC
80f6d69 minor fix 22 January 2020, 09:25:45 UTC
a6da326 no need for fromiter in restricted_idx 21 January 2020, 13:48:24 UTC
20ad193 bugfix for function _idx() in tools.py 20 January 2020, 20:25:54 UTC
6186be9 np.copy() of exp_spaces 20 January 2020, 16:14:13 UTC
35d84b4 remove numba 20 January 2020, 15:06:56 UTC
850e3be new restricted_idx algo 20 January 2020, 14:52:36 UTC
c5c517a fix restart 20 January 2020, 13:43:35 UTC
f4cf49c stupid fix to previous commit 17 January 2020, 13:10:51 UTC
dc0fdd8 do not screen at order k = 1 17 January 2020, 13:03:16 UTC
cb16ecb use fromiter + fsum in _sum() 17 January 2020, 11:39:00 UTC
152037c small fix in results.py 16 January 2020, 22:49:10 UTC
accd93c simplifications to mbe code 16 January 2020, 22:38:43 UTC
9c87197 WIP: dipoles 16 January 2020, 22:05:28 UTC
17996ce fix for non-vac reference spaces 16 January 2020, 16:22:01 UTC
675272c allow for early break in _sum() 16 January 2020, 16:03:14 UTC
1ba7587 revert order of occ/virt in generators 16 January 2020, 15:21:28 UTC
b2d8c7a various bits and bobs 16 January 2020, 14:43:25 UTC
60a9211 Merge branch 'dev' into new_screen 16 January 2020, 11:21:44 UTC
b5f5b30 Merge branch 'master' into dev 16 January 2020, 11:20:37 UTC
84a13fa Merge branch 'dev' 16 January 2020, 11:20:12 UTC
a0692e9 comments 16 January 2020, 10:30:03 UTC
fcda4e8 new load distribution for screening 16 January 2020, 10:24:55 UTC
a80755d change ordering of occ & virt in generators 15 January 2020, 23:32:56 UTC
4aaf9c1 optimizations to generators 15 January 2020, 22:54:17 UTC
f51b411 Update README.md 15 January 2020, 16:29:30 UTC
da3e36c only yield tuple in tuples generator 15 January 2020, 14:36:08 UTC
93338fc include_idx & restricted_idx 15 January 2020, 14:18:31 UTC
48514c6 split tuples generator into three 15 January 2020, 13:28:47 UTC
f97b9b8 more memory optimizations 15 January 2020, 13:06:29 UTC
07b4830 only use generators 15 January 2020, 12:07:27 UTC
da3b899 WIP 15 January 2020, 11:49:51 UTC
41f8d56 back to hashes 14 January 2020, 14:58:13 UTC
d491b03 improved load dist in screening 14 January 2020, 14:42:03 UTC
47ebb72 no hashes to save memory 14 January 2020, 13:31:45 UTC
c319ff1 restore restart 14 January 2020, 09:10:14 UTC
f67f5bf WIP 12 January 2020, 23:12:03 UTC
d292971 comment out references to hash_2d 12 January 2020, 22:45:19 UTC
5842287 make hashes of tuples 12 January 2020, 22:42:52 UTC
df6ea99 more optimizations 12 January 2020, 22:19:41 UTC
7d36ceb use genexps 11 January 2020, 08:07:29 UTC
cf25407 no master-slave setup in mbe 10 January 2020, 21:08:57 UTC
0b856d6 optimization 10 January 2020, 16:24:39 UTC
3fd520e comment 10 January 2020, 15:11:19 UTC
edf4b2a new screening done (missing pi-pruning) 10 January 2020, 14:51:55 UTC
f4e06a7 WIP-8: testing 10 January 2020, 13:40:14 UTC
bce9b85 WIP-7: testing 10 January 2020, 13:15:11 UTC
c694975 WIP-6: testing 10 January 2020, 13:06:20 UTC
a532f67 WIP-5 10 January 2020, 12:53:05 UTC
9814a01 WIP-4 10 January 2020, 12:03:39 UTC
9b5868f WIP-3 10 January 2020, 11:47:51 UTC
9e4cae9 WIP-2 10 January 2020, 11:06:23 UTC
c5e81b9 WIP 10 January 2020, 10:20:38 UTC
4f161c0 slight change to output 06 January 2020, 14:25:05 UTC
0b8558b allow for PLT_FOUND = False 06 January 2020, 11:32:55 UTC
25bedbe Merge branch 'master' into dev 21 December 2019, 09:38:16 UTC
36cce3c Merge branch 'dev' 21 December 2019, 09:37:56 UTC
9158205 updated all tests 20 December 2019, 17:43:44 UTC
8bcac19 fixed a few doctests 20 December 2019, 16:26:13 UTC
f9ef68e Merge branch 'master' into dev 18 November 2019, 22:38:48 UTC
9b82f19 Merge branch 'dev' 18 November 2019, 22:38:27 UTC
0c6a2c7 avoid dipole ints for non-molecular Hamiltonians 16 November 2019, 15:04:54 UTC
d615e58 fix kernel doctests 13 November 2019, 10:01:56 UTC
f28321b change to coov pruning 31 October 2019, 22:57:13 UTC
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