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2,835 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
Yann Garniron
8529a0f3f6 reduced prints in pt2_stoch 2018-09-04 14:57:19 +02:00
Yann Garniron
03b8f353bd teeth building check for pt2_stoch 2018-09-04 14:41:46 +02:00
Yann Garniron
0d91b9310a timestamp of first pull 2018-09-04 14:35:04 +02:00
Yann Garniron
34d9fa0165 potential numerical precision bug 2018-09-04 14:27:10 +02:00
Yann Garniron
9a0f900d8c tests if teeth can be built 2018-09-04 14:09:51 +02:00
Yann Garniron
dda0dc34df corrected pt2_find_sample 2018-09-03 17:48:04 +02:00
Yann Garniron
a521f0cb82 tasks get by batches of Nproc 2018-09-03 16:08:02 +02:00
Yann Garniron
997a5a1265 buffered task_id send 2018-09-03 14:18:04 +02:00
Yann Garniron
99ea7948e0 unbalanced fragmentation 2018-09-03 12:29:12 +02:00
Yann Garniron
abb3b7e08b overflow of pt2_J 2018-09-02 17:18:44 +02:00
Yann Garniron
8df49f394b removed useless computation of intermediate checkpoints 2018-09-02 15:58:48 +02:00
Yann Garniron
4ba5b79eb3 dressing only sent for chosen checkpoint 2018-09-02 15:53:13 +02:00
Yann Garniron
a4a6a69459 cumulative dot_F 2018-09-01 17:01:56 +02:00
Yann Garniron
6a7f04cb79 simpler purge 2018-09-01 16:58:07 +02:00
Yann Garniron
168ca2f2e2 task list optimized 2018-08-31 21:07:01 +02:00
Yann Garniron
de4a0d0caf removed print 2018-08-31 18:57:03 +02:00
Yann Garniron
fee31d4e3e dress fragmentation 2018-08-31 18:56:23 +02:00
Yann Garniron
02893a419d bug in blocked search - replaced with thesis version 2018-08-31 15:52:16 +02:00
Yann Garniron
bb6e073cf1 ungodly hack to prevent double providing 2018-08-30 21:24:45 +02:00
Yann Garniron
0609e8c627 debugging 2018-08-30 20:52:05 +02:00
Yann Garniron
a254fdd7cf parallel bug 2018-08-30 15:24:07 +02:00
Yann Garniron
2a6c1941d4 corrected when relative_error=0d0 2018-08-30 11:43:11 +02:00
Yann Garniron
bac039bdf1 relative error 1d-5 2018-08-30 10:58:17 +02:00
Yann Garniron
aae9d203ec potential fragmentation bug 2018-08-30 10:07:02 +02:00
Yann Garniron
ad69f39f99 dress_zmq re-implemented 2018-08-29 20:54:58 +02:00
Yann Garniron
d78f64732a pt2_stoch re-implemented 2018-08-29 11:30:19 +02:00
Yann Garniron
4b9b54e19a removed test for phase_mask_bit 2018-08-28 10:24:38 +02:00
Yann Garniron
3abccca5e3 phasemask_bit 2018-08-03 23:44:05 +02:00
Yann Garniron
5b60b4bee1 syntax error in Generators_CAS 2018-06-12 14:44:32 +02:00
Yann Garniron
d903d43443 psi_det_sorted_gen 2018-05-25 17:40:27 +02:00
Yann Garniron
3044e7e72a removed limit to deterministic set size 2018-05-23 13:13:30 +02:00
Yann Garniron
f45fc46b4f multistate shifted_bk 2018-05-17 16:02:51 +02:00
Yann Garniron
7cc33f1ab3 shifted-bk selection iterates 2018-05-14 13:00:04 +02:00
Yann Garniron
9823fed7be merged with master 2018-05-09 15:03:31 +02:00
garniron
0afa02fcf9
Merge pull request #22 from scemama/master 
Merge alors!
 2018-05-07 12:12:42 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar (#69) 
* Converter for Pyscf

* Scripts to read integrals and metadata and generates fake ezfio

* update README

* Trying to fix jbuilder bug in OCaml installation

* Do AO->MO  transformation from pyscf in QP

* Optimization of reader due to format creux

* Optimization of reader due to format creux 2
 2018-05-07 12:06:25 +02:00
Anthony Scemama
db72510ce4 Python2 2018-05-02 19:52:23 +02:00
Yann Garniron
d5f66787fe real(4) dressing restored 2018-05-02 14:32:41 +02:00
Yann Garniron
727c9a84cd improved synchronization 2018-05-01 17:43:46 +02:00
Yann Garniron
c2343ae337 removed barrier at end of checkpoint 2018-05-01 15:08:41 +02:00
Yann Garniron
c14fe5b99f per checkpoint dressing communication - buggy 2018-05-01 13:16:10 +02:00
Anthony Scemama
600c82c021 python2 2018-04-30 18:43:32 +02:00
Yann Garniron
f61661a832 OMP master 2018-04-30 13:25:58 +02:00
Yann Garniron
9966697ab2 real(4) dressing 2018-04-30 09:33:25 +02:00
Yann Garniron
12e527157c sparse vectors 2018-04-29 17:09:46 +02:00
Yann Garniron
274bb043c2 reduce tasks 2018-04-27 12:41:39 +02:00
Anthony Scemama
733cbc1dbf Merge branch 'master' of github.com:scemama/quantum_package 2018-04-12 16:01:42 +02:00
Anthony Scemama
85bb6ac5f4 Added barycentric PT 2018-04-12 15:49:41 +02:00
Anthony Scemama
f3a79c2316 Barycentric energy 2018-04-12 15:29:44 +02:00
Yann Garniron
46450f0826 compute sum of alpha2 2018-04-10 14:25:28 +02:00