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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 13:53:49 +01:00
Commit Graph

1071 Commits

Author SHA1 Message Date
5d0dbb304a Memo 2018-01-11 10:08:11 +01:00
2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
09ec85f5e9 SCF 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
Yann Garniron
80005aa36e fixed file conflict 2018-01-09 13:39:06 +01:00
Yann Garniron
5166768d96 merged stash 2018-01-09 13:29:34 +01:00
Yann Garniron
82d37fa2b2 Merge branch 'master' of https://github.com/scemama/quantum_package into stashed
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-01-09 12:20:19 +01:00
Yann Garniron
863782ab79 fixed merge 2018-01-09 10:41:45 +01:00
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
4a04e769c5 pin old core library 2017-12-20 18:02:55 +01:00
e8df53857a Fixed QMCPack pseudo bug 2017-12-19 22:19:29 +01:00
65dbaf64c2 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	data/list_element.txt
	plugins/Symmetry/aos.irp.f
	plugins/Symmetry/find_sym.irp.f
2017-12-19 18:32:31 +01:00
c4a2b1f9a0 Removed useless file 2017-12-19 18:28:53 +01:00
f838765834 Multi-state modification for qmcpack 2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge (#217)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +01:00
17e0518410 Revert input coordinates 2017-12-19 11:49:48 +01:00
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
333b4b1b07 Fixed MRCEPA 2017-12-18 18:40:49 +01:00
7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
2017-12-18 18:37:04 +01:00
7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
e837d7d2ad Compiles 2017-12-18 14:31:45 +01:00
cf28b687e0 Merge branch 'feature/sym' into develop 2017-12-18 11:05:15 +01:00
0fefc7c20e Merge branch 'master' into develop
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
2017-12-18 10:20:10 +01:00
Anthony Scemama
87e00d415b
mrcc_zmq updated for recent changes (#57) 2017-12-18 09:34:06 +01:00
407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
Yann Garniron
ff8bc16a9c dress_zmq with null dressing 2017-12-15 16:21:04 +01:00
816e70a683 Added symmetry detection 2017-12-14 19:03:51 +01:00
a6ed2457b4 Nested parallelism in 4idx 2017-12-12 16:26:48 +01:00
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
Yann Garniron
7d0af98625 mrcc_zmq updated for recent changes 2017-12-11 15:28:24 +01:00
61d1a2b551 Fixed old FCI: 2017-12-08 17:07:28 +01:00
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +01:00
ad58d8c55d Removed ezfio_interface file 2017-12-08 14:12:39 +01:00
a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package 2017-12-08 14:12:20 +01:00
2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
2b1d6bc9fc Cleaning 2017-12-08 09:45:18 +01:00
4f0a90bf6a Fixed EZFIO 2017-12-07 10:25:36 +01:00
97297f68a8 FCI with NOS 2017-12-07 10:02:59 +01:00
f7d715ba6c CIS doesn't read wf 2017-12-06 19:22:52 +01:00
garniron
a14e69bdb7
Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
44f91e4187 MRCC merge with garniroy, broken 2017-12-04 12:04:46 +01:00
Anthony Scemama
a846375d25
MRCC stoch (#56)
* experimental mrcc_sto

* experimental (not working) delta_cancel

* delta_cancel was uninitialized

* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing

* mrcc_zmq

* checkpointed mrcc_zmq

* corrected small bias - better balanced checkpoints

* checkpoints were triggered at wrong time

* hardcoded and arbitrary target absolute error for mrcc_zmq

* removed delta_ij_cancel

* removed useless parameter coef in mrcc_part_dress_1c
2017-12-04 10:49:37 +01:00
7131a21be6 Bug in analyze_wf 2017-12-04 10:31:54 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
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