50b12bcacb
L3 weight
2018-05-25 15:03:12 +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
2437bbfe97
MPI bug fixed
2018-05-22 17:09:12 +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
85bb6ac5f4
Added barycentric PT
2018-04-12 15:49:41 +02:00
f3a79c2316
Barycentric energy
2018-04-12 15:29:44 +02:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk ( #68 )
...
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
9fd2a7ef39
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
...
Conflicts:
plugins/dress_zmq/alpha_factory.irp.f
plugins/dress_zmq/dress_stoch_routines.irp.f
plugins/mrcepa0/mrcc_stoch_routines.irp.f
2018-03-05 17:26:43 +01:00
8f6e7f4a40
Added Bk module
2018-03-05 17:04:26 +01:00
Yann Garniron
1a0f36dfa5
init shiftedbk
2018-03-02 15:29:58 +01:00
Yann Garniron
5150497318
working but super slow mrcc_sto
2018-02-20 15:51:53 +01:00
187d7dc66f
Moved DavidsonDressed in plugins
2018-02-19 15:14:17 +01:00
572639e632
Renaming of modules
2018-02-09 17:19:23 +01:00
5f6349e7ac
Generalized Davdison for dressed methods
2018-02-08 17:48:47 +01:00
5d0dbb304a
Memo
2018-01-11 10:08:11 +01:00
9103c6cf52
Fixed multi-state
2018-01-10 18:55:08 +01:00
60ecb0006f
Fixed memory leak in 4idx
2017-12-12 15:28:27 +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
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +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
e4080ce676
Fixed CAS_SD
2017-11-28 18:20:26 +01:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +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
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
3aeff1b2b1
Fixed MPI parallelism
2017-11-27 00:09:25 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
9a0654c17d
Error messages
2017-11-24 01:02:53 +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
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +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
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
