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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Commit Graph

1023 Commits

Author SHA1 Message Date
2e5752f8f5 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
4a7a80679b Control in put/get 2017-11-29 13:53:24 +01:00
140a8e30fd Added control ID in zmq_state 2017-11-29 12:49:26 +01:00
3ac2e2d8c3 Fixed CISD 2017-11-29 10:06:55 +01:00
e4080ce676 Fixed CAS_SD 2017-11-28 18:20:26 +01:00
ff8fcfa42b qdpt test 2017-11-28 17:11:44 +01:00
c476aa1159 MPI with I/O 2017-11-28 14:20:17 +01:00
1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
a9aeda4958 Packed tasks for PT2 stoch 2017-11-27 19:44:29 +01:00
fa7505ceca Fixed qp_run 2017-11-27 17:18:14 +01:00
a672cdb445 Selectors_Utils is not a core module 2017-11-27 16:40:40 +01:00
5fcb1e455e FIxed travis 2017-11-27 16:31:00 +01:00
1705a29815 Fixed travis 2017-11-27 13:43:05 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
fc5f0b9745 mpif.h 2017-11-27 09:58:48 +01:00
3aeff1b2b1 Fixed MPI parallelism 2017-11-27 00:09:25 +01:00
514b13bc2f Introduced put/get in OCaml 2017-11-26 23:47:19 +01:00
d6ac6e6e73 Debugging 2017-11-26 11:15:58 +01:00
9a0654c17d Error messages 2017-11-24 01:02:53 +01:00
e09e270a01 Better error messages 2017-11-23 21:12:41 +01:00
077e140a9d Fixed MPI 2017-11-23 19:24:42 +01:00
ae1cb2dfd5 Chunks in broadcast 2017-11-23 18:43:04 +01:00
11913e211c MPI_SUCCESS 2017-11-23 18:07:24 +01:00
e111130454 MPI broadcast works 2017-11-23 12:17:47 +01:00
5469ba87ea Forgot file 2017-11-23 11:16:38 +01:00
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
6f68bc69e9 Final print 2017-11-22 16:23:56 +01:00
38831926db Final print 2017-11-22 16:21:16 +01:00
66930be4c4 Print 2017-11-21 17:20:18 +01:00
32614df72b Fixed multi-state 2017-11-21 15:52:16 +01:00
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
Yann Garniron
efd37a5adc removed useless parameter coef in mrcc_part_dress_1c 2017-11-21 15:10:52 +01:00
Yann Garniron
aec9872ccb removed delta_ij_cancel 2017-11-21 14:55:31 +01:00
cd3c13077a Multi-state PT2 2017-11-21 14:53:32 +01:00
a290736145 Fixed PT2 stoch multistate 2017-11-21 10:43:38 +01:00
14eb5b4a42 Multi-state PT2 OK 2017-11-20 15:19:00 +01:00
Yann Garniron
eb5b802bfb merged mrcc_sto 2017-11-20 11:03:58 +01:00
Yann Garniron
e1fb8eded2 hardcoded and arbitrary target absolute error for mrcc_zmq 2017-11-20 10:56:04 +01:00
Yann Garniron
159b4ce498 checkpoints were triggered at wrong time 2017-11-07 15:04:12 +01:00
Yann Garniron
db5d329062 corrected small bias - better balanced checkpoints 2017-11-07 11:46:39 +01:00
Yann Garniron
19f3671775 checkpointed mrcc_zmq 2017-11-06 13:18:23 +01:00
d83c9d3712 Fixed travis 2017-10-30 16:21:26 +01:00
8826ba9c2d Fixed travis 2017-10-30 15:35:55 +01:00
Emmanuel Giner
301b459f1b Merge http://github.com/scemama/quantum_package 2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
Yann Garniron
d84fbabb8d mrcc_zmq 2017-10-27 11:14:22 +02:00
Yann Garniron
2f2840ebb5 missing files....... 2017-10-23 09:57:33 +02:00
Yann Garniron
b5b333904f mrcc dressing on first column ; mrcc_stoch estimates energy from dressing 2017-10-23 09:56:38 +02:00
Yann Garniron
70543a965f delta_cancel was uninitialized 2017-10-18 15:10:15 +02:00
Yann Garniron
59976b6c58 experimental (not working) delta_cancel 2017-10-17 16:05:51 +02:00
c09713b4b4 Minor changes 2017-10-16 15:06:24 +02:00
561ce296d2 Faster four idx transformation 2017-10-13 17:32:40 +02:00
Yann Garniron
8803659492 missing file... 2017-10-12 10:06:25 +02:00
Yann Garniron
df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +02:00
24c4dddc2f Aded densify_coefmatrix.irp.f 2017-10-09 15:29:58 +02:00
06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
e367abcd37 Merge branch 'master' of /export/home/garniron/quantum_package 2017-10-09 09:10:26 +02:00
7ac793cc52 Working on truncate_wf 2017-10-06 15:41:44 +02:00
Yann Garniron
b5750ed87b not very efficient but working mrsc2 2017-10-06 13:05:57 +02:00
f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
827e6933d4 Commit 2017-10-02 09:49:22 +02:00
9772a2b7d8 Four idx almost as fast n 4 cores 2017-09-28 02:25:11 +02:00
56609e4b3c Almost as fast 2017-09-28 01:10:44 +02:00
6965ff1570 Symmetry OK 2017-09-27 23:13:44 +02:00
ccd4e67357 Symmetric transformation OK 2017-09-27 16:39:27 +02:00
2ac2853f5c Four index 2017-09-26 15:17:45 +02:00
9e791e52d2 read_integrals 2017-09-26 14:54:18 +02:00
2f82cb4ad7 Merge branch 'feature/4idx' of lpqlx139:~/quantum_package 2017-09-26 09:25:41 +02:00
42c7cf31b7 Optimized DGEMM 2017-09-25 23:45:37 +02:00
63af3aa6a2 OpenMP 2017-09-25 22:34:56 +02:00
987fc65984 Introduced DGEMM 2017-09-25 21:44:04 +02:00
cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
fe56560a9c Merge branch 'master' into feature/4idx
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
2017-09-25 19:12:41 +02:00
813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
f07790632d print 2017-09-14 17:20:42 +02:00
07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
788b6cfe49 Fixed Huckel guess 2017-09-13 10:04:35 +02:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
f5f5c13264 fixed travis 2017-08-15 18:40:28 +02:00
631ef5b54c Fixed GPI2 2017-08-15 17:56:23 +02:00
f3ceac1fd9 Working on GPI2 2017-07-22 13:33:28 +02:00
4845b14fdc Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:48 +02:00
1b801590f3 Merge branch 'master' of github.com:scemama/quantum_package 2017-07-22 12:50:15 +02:00
18f2145b3f Added mpirun in OCaml 2017-07-22 12:50:11 +02:00
872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00