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mirror of https://github.com/LCPQ/quantum_package synced 2024-10-31 19:23:50 +01:00
Commit Graph

763 Commits

Author SHA1 Message Date
Thomas Applencourt
cff8f0f56f Merge pull request #56 from TApplencourt/master
Fix gitignore and update_readme
2015-04-13 18:36:52 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00
Thomas Applencourt
e07351c729 Pseduo readme 2015-04-13 13:36:01 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master
Merge
2015-04-13 13:44:22 +02:00
Thomas Applencourt
323da5e449 Get IRP from LCPQ 2015-04-13 13:21:58 +02:00
Thomas Applencourt
e740bfa8bc Fixing .gitignore 2015-04-13 13:19:54 +02:00
Thomas Applencourt
5947026af0 Fix update_README.py 2015-04-13 10:55:48 +02:00
Thomas Applencourt
4cd77e1ec8 HOT FIX for the bug 2015-04-13 10:23:03 +02:00
Thomas Applencourt
e4b4871cb5 Remove fancy_type pickled when Make veryclean is call 2015-04-13 09:57:17 +02:00
Thomas Applencourt
92ce14a9b0 true -> True for the convention 2015-04-13 09:51:36 +02:00
Thomas Applencourt
db30bb8ec4 ezfio_v1_to_v2.py 2015-04-13 09:41:33 +02:00
38c10bd390 psi_svd_matrix built in parallel 2015-04-11 13:13:44 +02:00
Thomas Applencourt
98dfd4c8ec Merge pull request #7 from LCPQ/master
Merge v2 (bug from test) Need to solve
2015-04-10 19:48:31 +02:00
Thomas Applencourt
4d44c1b46d Merge pull request #52 from scemama/master
Accept cause Sooner is beter.
 Will fix the test bug on monday.
2015-04-10 19:47:06 +02:00
7d7626df53 Cleaning 2015-04-10 19:32:35 +02:00
Anthony Scemama
b4f7bc3724 Merge pull request #6 from TApplencourt/master
Merge thomas
2015-04-10 19:07:50 +02:00
Thomas Applencourt
0e9f78d51d Merge #2 2015-04-10 18:13:06 +02:00
Thomas Applencourt
6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt
1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
47d913a9ce Fixed CAS-SD 2015-04-10 17:26:07 +02:00
Thomas Applencourt
5962aff7ee mend
Beter automisation for put_pseudo_in_ezfio.py
2015-04-10 16:51:46 +02:00
Thomas Applencourt
409660b0c6 mend
Beter automisation for put_pseudo_in_ezfio.py
2015-04-10 16:20:28 +02:00
Thomas Applencourt
96fed344ef Beter automisation for put_pseudo_in_ezfio.py 2015-04-10 16:08:06 +02:00
Thomas Applencourt
c1d69942c0 working bug ugly pot_ao_ints 2015-04-10 16:02:21 +02:00
Thomas Applencourt
0ebbe6f820 Working put_pseudo_in_ezfio 2015-04-10 14:43:03 +02:00
6ac88cf789 Forgot file 2015-04-10 11:06:33 +02:00
44e4cbe4b3 Forgot file 2015-04-10 10:37:07 +02:00
Thomas Applencourt
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00
17126c779e Forgt EZFIO.cfg file 2015-04-10 00:45:09 +02:00
8bb2c8c898 Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
b5b211aaea MRCC is parallelized 2015-04-09 23:59:06 +02:00
0f2bdedb90 Moves psi_cas in Dets 2015-04-09 22:32:25 +02:00
99e63935d4 MRCC works 2015-04-09 21:46:37 +02:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Thomas Applencourt
4ea60695ea Add Patch requirement for OPEM 2015-04-09 14:03:24 +02:00
dd1a51af63 CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +02:00
Thomas Applencourt
d92047176e Merge pull request #5 from scemama/master
Merge for error
2015-04-07 17:06:47 +02:00
Thomas Applencourt
64ea60c727 Working Local 2015-04-07 16:59:42 +02:00
Thomas Applencourt
cca5ebc404 Move need.irp.f into MonoInts 2015-04-07 14:24:05 +02:00
dcd9310033 Solved problem with lowercases 2015-04-07 10:50:37 +02:00
Thomas Applencourt
ef65e3e513 New int.f90 working with A=B=C 2015-04-07 10:27:22 +02:00
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
5240e59d40 Mv Pseudo in MonoInts 2015-04-07 08:48:10 +02:00
Thomas Applencourt
37e049ea1a Add ezfio support 2015-04-03 18:44:08 +02:00
fe3c2bb875 Minor changes 2015-04-03 14:26:14 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
3a00a533f2 Merge branch 'master' of git://github.com/TApplencourt/quantum_package into TApplencourt-master 2015-04-03 12:39:03 +02:00
Thomas Applencourt
26e41d52a5 Fix conflicts 2015-04-02 15:04:18 +02:00
Thomas Applencourt
ec62415813 Merge branch 'LCPQ-master' 2015-04-02 15:03:38 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00