|
|
6caf7a2353
|
Truncate CISD coefs to 1.e-12
|
2018-07-30 19:27:41 +02:00 |
|
|
|
df90b9fe98
|
Fixed CISD
|
2018-07-30 19:17:27 +02:00 |
|
|
|
7298ba2b66
|
MRCC Almost corrected
|
2018-07-30 16:37:51 +02:00 |
|
|
|
ffb591f6d7
|
Fix out-of-bounds
|
2018-07-27 17:01:00 +02:00 |
|
|
|
92b9515f24
|
Removed traceback
|
2018-07-27 11:48:50 +02:00 |
|
|
|
93f1f74108
|
Removed traceback
|
2018-07-27 11:38:34 +02:00 |
|
|
|
6fa4aec346
|
Updated f77zmq install
|
2018-07-27 11:09:39 +02:00 |
|
|
|
ce97573105
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-07-27 11:08:11 +02:00 |
|
|
|
18b64d7bc4
|
Fixed tests
|
2018-07-27 11:04:30 +02:00 |
|
|
|
0b9392e7f4
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-07-26 11:31:58 +02:00 |
|
|
|
eede4e24d3
|
Fixed ijkl bitmask
|
2018-07-26 11:31:36 +02:00 |
|
|
|
62257c95f4
|
Max iterations for dressing
|
2018-07-25 11:48:12 +02:00 |
|
|
|
907d41d697
|
save_MRCC_wf acceleration
|
2018-07-25 01:34:20 +02:00 |
|
|
|
257d7004aa
|
OpenMP in save_MRCC_wf
|
2018-07-25 01:13:04 +02:00 |
|
|
|
76cc05f7cd
|
Save MRCC WF
|
2018-07-24 17:59:14 +02:00 |
|
|
|
6c1040c766
|
Added 6-31g+
|
2018-07-17 14:42:15 +02:00 |
|
|
|
9d51395d8d
|
Update ZMQ and fix sBk
|
2018-07-17 14:05:23 +02:00 |
|
|
|
5753d340c8
|
Restored convert_to_cartesian in resultsFile
|
2018-07-03 16:22:07 +02:00 |
|
|
|
1453c46700
|
Fixed PT2 in FCI_ZMQ
|
2018-07-03 15:42:52 +02:00 |
|
|
|
5a9b3a3f51
|
Fixed GAMESS interface
|
2018-07-03 15:37:05 +02:00 |
|
|
|
e68bd1f98a
|
Added 1/c0^2 weight in selection
|
2018-07-03 15:30:26 +02:00 |
|
|
|
764dced552
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-07-03 14:49:43 +02:00 |
|
|
|
c2ddf7d606
|
Updated PT2Stoch
|
2018-07-03 14:49:23 +02:00 |
|
|
|
1f8e09e93f
|
FIxed GAMESS interface
|
2018-07-03 14:46:02 +02:00 |
|
|
|
a10f439468
|
Fixed pseudos with GAMESS interface
|
2018-07-02 18:29:16 +02:00 |
|
|
|
348a6f9f69
|
Fixed travis
|
2018-07-02 14:32:15 +02:00 |
|
|
|
e89242ce97
|
Set HWM to 1
|
2018-07-02 13:58:22 +02:00 |
|
|
|
5627445e6f
|
Removed rmcc_zmq from tests
|
2018-06-28 10:38:57 +02:00 |
|
|
|
7094bf4b15
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-06-27 16:32:51 +02:00 |
|
|
|
39913c03fd
|
EZFIO
|
2018-06-27 16:32:41 +02:00 |
|
|
|
724cab95f4
|
Fixed bound
|
2018-06-27 16:31:48 +02:00 |
|
|
|
7246641fce
|
type mismatch
|
2018-06-27 15:54:59 +02:00 |
|
|
|
6ba232251c
|
EZFIO file in Bk
|
2018-06-27 15:42:44 +02:00 |
|
|
|
3f6f7cb19e
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-06-27 15:41:00 +02:00 |
|
|
|
bceb6f2839
|
Fixed Bk
|
2018-06-27 15:40:50 +02:00 |
|
|
|
6c73330855
|
Fixed MRCC
|
2018-06-27 15:25:12 +02:00 |
|
|
|
9e55a9a2cd
|
Merge branch 'master' of lpqlx139:quantum_package
|
2018-06-27 15:24:24 +02:00 |
|
|
|
256048d24f
|
Fixed MRCC
|
2018-06-27 15:20:33 +02:00 |
|
|
|
8a0605986a
|
Merge branch 'master' of lpqlx139:~/quantum_package
|
2018-06-25 14:24:22 +02:00 |
|
|
|
df5fee1647
|
Merge lpqsv26:~/quantum_package
|
2018-06-25 14:23:41 +02:00 |
|
|
|
df39a9c6b7
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
ocaml/TaskServer.ml
|
2018-06-25 14:19:31 +02:00 |
|
|
|
ca263297bf
|
Fixed selection
|
2018-06-25 14:18:46 +02:00 |
|
|
|
7f1099f80f
|
Merge branch 'LCPQ-master'
|
2018-06-25 12:41:22 +02:00 |
|
|
|
f92269563f
|
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
|
2018-06-25 12:40:14 +02:00 |
|
Kevin Gasperich
|
f9e473d703
|
square determinant coefficients (#242)
|
2018-06-25 09:34:06 +02:00 |
|
|
|
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 |
|
