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
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
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
733cbc1dbf
Merge branch 'master' of github.com:scemama/quantum_package
2018-04-12 16:01:42 +02:00
85bb6ac5f4
Added barycentric PT
2018-04-12 15:49:41 +02:00
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
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
Yann Garniron
2e3c54e278
fixed custom buffers
2018-04-04 11:32:27 +02:00
Yann Garniron
4aa4c6c96e
custom buffers in dress_zmq
2018-03-30 18:22:14 +02:00
4cbe7d33a2
debug
2018-03-29 10:31:35 +02:00