|
ef92609192
|
timeouts
|
2018-06-08 02:09:42 +02:00 |
|
|
c48623a5c9
|
Fixed parallelization bugs
|
2018-06-08 01:20:31 +02:00 |
|
|
2e326c33e3
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
|
2018-06-07 19:31:15 +02:00 |
|
|
fe53949f63
|
Optimized MPI
|
2018-06-07 19:26:57 +02:00 |
|
|
261a8f6dfd
|
Accelerated integrals
|
2018-06-07 16:20:37 +02:00 |
|
|
be07768026
|
EZFIO and resultsFile moved to GitLab
|
2018-06-07 10:02:25 +02:00 |
|
|
c46635c5ed
|
Tuning
|
2018-06-06 21:21:42 +02:00 |
|
|
535a3402d8
|
Adjust ntasks with time
|
2018-06-06 13:09:30 +02:00 |
|
|
c8ee603667
|
Increased number of fragments
|
2018-06-06 10:47:51 +02:00 |
|
|
9f127c40a7
|
Fixed parallel runs
|
2018-06-05 22:32:06 +02:00 |
|
|
a4fded893f
|
Fixed selection
|
2018-06-05 21:51:24 +02:00 |
|
|
ace711ae14
|
Parallel bugs fixed
|
2018-06-05 17:51:10 +02:00 |
|
|
54986d9d8f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-30 13:47:08 +02:00 |
|
|
7be923f801
|
Davidson N_states_diag incrementing
|
2018-05-30 13:46:48 +02:00 |
|
|
ba1f94d13d
|
Fixed state-averaged weights
|
2018-05-25 16:42:53 +02:00 |
|
|
3a53ba3ea1
|
prepend in quantum_package.rc
|
2018-05-25 15:56:18 +02:00 |
|
|
50b12bcacb
|
L3 weight
|
2018-05-25 15:03:12 +02:00 |
|
|
de1791f9d6
|
Find_pi_space updated
|
2018-05-25 14:47:05 +02:00 |
|
|
dbe2e997f9
|
qp_set_frozen_core is deactivated with pseudos
|
2018-05-25 14:18:53 +02:00 |
|
|
25f7e47ef1
|
qp_find_pi_space -apply
|
2018-05-24 23:50:56 +02:00 |
|
|
142a2d25fa
|
Allow lowercase in symmetries
|
2018-05-24 22:53:59 +02:00 |
|
|
db6ab659a1
|
S2
|
2018-05-24 16:19:27 +02:00 |
|
|
5fc2bd19c8
|
Fixed Generators_CAS
|
2018-05-24 14:12:25 +02:00 |
|
|
a0850d34ad
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-23 13:49:50 +02:00 |
|
|
95893b861d
|
fragmented selection
|
2018-05-23 13:49:37 +02:00 |
|
|
e4dfaa20bd
|
Minor fix
|
2018-05-23 13:18:01 +02:00 |
|
Kevin Gasperich
|
bfb0c8732c
|
corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
|
2018-05-22 20:51:43 +02:00 |
|
|
446774df08
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-22 17:09:40 +02:00 |
|
|
2437bbfe97
|
MPI bug fixed
|
2018-05-22 17:09:12 +02:00 |
|
Anthony Scemama
|
054421533f
|
merge master (#71)
* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233)
|
2018-05-22 14:56:43 +02:00 |
|
|
470ad73484
|
Fixed bug in MPI multistate
|
2018-05-18 23:12:19 +02:00 |
|
|
3d8a1460c9
|
L3 selection for excited states
|
2018-05-18 20:36:12 +02:00 |
|
Kevin Gasperich
|
156c797ec9
|
fixed incorrect indices in checking of reverse bielec indexing function (#233)
|
2018-05-17 18:25:34 +02:00 |
|
|
ab0d5640db
|
Fixed segfault
|
2018-05-17 17:21:42 +02:00 |
|
Thomas Applencourt
|
850c438956
|
Change the url for GMP. The officiel website is down sometime
|
2018-05-09 17:17:12 -05:00 |
|
|
29ce56067d
|
Merge branch 'LCPQ-master'
|
2018-05-09 12:23:08 +02:00 |
|
|
91eb591572
|
Changes for OCaml zmq-5.0
|
2018-05-09 12:22:54 +02:00 |
|
|
73d666bd8f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-09 11:32:55 +02:00 |
|
|
9825326238
|
Merge branch 'LCPQ-master'
|
2018-05-09 11:32:42 +02:00 |
|
|
1311fd72bd
|
Changes for OCaml zmq-5.0
|
2018-05-09 11:31:32 +02:00 |
|
|
cfaebcfe99
|
Removed print
|
2018-05-09 09:44:38 +02:00 |
|
|
596cb71894
|
Fixed reading MOs
|
2018-05-07 23:49:46 +02:00 |
|
|
de60a016c8
|
Delete tree_dependency.png
|
2018-05-07 23:44:58 +02:00 |
|
|
b6c3eccf7e
|
python2
|
2018-05-07 23:43:35 +02:00 |
|
Thomas Applencourt
|
548aa4f2fb
|
Update README.md
|
2018-05-07 16:37:07 -05:00 |
|
|
8461e74ed0
|
Fixed reading MOs
|
2018-05-07 23:30:32 +02:00 |
|
|
93744c23c9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-07 15:52:56 +02:00 |
|
|
c9865c6fde
|
Cleaning in mmap
|
2018-05-07 15:52:14 +02:00 |
|
|
5f01696640
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-07 15:51:07 +02:00 |
|
|
8ee9f7ed9b
|
truncate_wf_spin
|
2018-05-07 15:51:02 +02:00 |
|