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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Commit Graph

2872 Commits

Author SHA1 Message Date
968fab8c85 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-06-20 09:18:46 +02:00
0cc458a23f Occupation numbers in EZFIO 2018-06-19 11:14:44 +02:00
28096c2d83 Merge branch 'garniron-alpha_factory' 2018-06-18 18:02:34 +02:00
4e6e5b1c7e Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory 2018-06-18 17:57:36 +02:00
f1be78d1a8 Trying to optimize pt2: 2018-06-18 09:36:41 +02:00
Yann Garniron
5b60b4bee1 syntax error in Generators_CAS 2018-06-12 14:44:32 +02:00
6d05caffd5 Memory model 2018-06-08 21:37:08 +02:00
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
Yann Garniron
d903d43443 psi_det_sorted_gen 2018-05-25 17:40:27 +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
4b1a77c5c0 Iterative sbk, broken 2018-05-23 18:16:33 +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
bac9f32df1 10 combs 2018-05-23 13:48:42 +02:00
e09660ad34 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 2018-05-23 13:18:48 +02:00
e4dfaa20bd Minor fix 2018-05-23 13:18:01 +02:00
Yann Garniron
3044e7e72a removed limit to deterministic set size 2018-05-23 13:13:30 +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
9245c090e2 debugging 2018-05-22 19:11:10 +02:00
72b0c84cb6 Merge branch 'master' into garniron-alpha_factory 2018-05-22 18:14:58 +02:00
e9047e3881 Merge branch 'master' into garniron-alpha_factory 2018-05-22 18:12:48 +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
9d84d403c9 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 2018-05-18 10:26:26 +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