Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
c07b0381b7
|
Acceleration of Davidson for Nint>1
|
2016-12-06 11:31:15 +01:00 |
|
|
|
cc66ed86db
|
Minor changes
|
2016-12-03 18:58:07 +01:00 |
|
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
3aa10822b5
|
protect itermax
|
2016-11-23 22:27:10 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
|
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
|
|
fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
|
|
|
9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
|
|
|
1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
|
|
|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
816abadda8
|
Bug in random number
|
2016-11-16 22:08:43 +01:00 |
|
|
|
9e88e7f0de
|
Put davdison_sze_max in EZFIO
|
2016-11-16 13:43:59 +01:00 |
|
|
|
3c230b42fe
|
Introduced davidson_diag_hjj_sjj_mmap
|
2016-11-16 10:17:37 +01:00 |
|
|
|
508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
|
|
|
23e5036718
|
Better parallelization of Davidson
|
2016-11-14 13:33:36 +01:00 |
|
|
|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
|
a1a2d88826
|
Removed ZMQ parallelization in Davidson
|
2016-11-08 16:59:29 +01:00 |
|
|
|
4cd2976678
|
Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
|
|
|
e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
|
|
|
45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
|
|
|
225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
|
|
|
6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
|
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
|
|
|
8802d98849
|
wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
|
|
|
4b525172bc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:49:31 +02:00 |
|
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
|
4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
|
|
|
1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
|
|
|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
|
|
5f83602578
|
Introduced IPC for qp_run and sub sockets
|
2016-10-12 12:09:33 +02:00 |
|
|
|
c3a6b5ba6b
|
Avoid extra calculation of S2
|
2016-10-11 23:42:05 +02:00 |
|
|
|
7fcb4008de
|
Improved parallel davidson
|
2016-10-11 22:45:40 +02:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
|
|
f11fe50ab6
|
Merge
|
2016-10-10 16:42:36 +02:00 |
|
|
|
3050eedc1f
|
Comments
|
2016-10-10 16:38:06 +02:00 |
|
|
|
cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
|
|
c24c13a876
|
Fixed openmp private/public bug in MRCC
|
2016-10-10 14:48:49 +02:00 |
|
Yann Garniron
|
30eda7b248
|
removed OMP - double work
|
2016-10-10 14:45:58 +02:00 |
|
Yann Garniron
|
61f1e0814a
|
better scheduling in davidson_process
|
2016-10-10 10:13:57 +02:00 |
|
|
|
f82137ca36
|
Fixed : Forgot argument in davidson function
|
2016-10-09 23:25:24 +02:00 |
|
|
|
4e829fd4b8
|
Corrected bug
|
2016-10-09 23:00:14 +02:00 |
|
|
|
617809538e
|
Removed prints
|
2016-10-09 22:56:16 +02:00 |
|
