|
|
bf0a68e9b1
|
Fixed travis
|
2018-10-19 17:43:12 +02:00 |
|
|
|
ff37982d15
|
A lot of cleaning
|
2018-10-19 17:08:38 +02:00 |
|
|
|
5b6067ea2f
|
Cleaning plugins
|
2018-10-19 11:32:58 +02:00 |
|
|
|
1e0597dfee
|
Fixed masks in MRCC
|
2018-10-17 20:06:39 +02:00 |
|
|
|
a289df5503
|
Updated OCaml
|
2018-10-17 19:27:58 +02:00 |
|
|
|
bfa9fa8637
|
Cleaned one-electron integrals
|
2018-10-17 18:51:41 +02:00 |
|
|
|
75790e6972
|
Fixed ao_overlap ezfio problem
|
2018-10-17 16:16:05 +02:00 |
|
|
|
6566529ec4
|
1e integrals in EZFIO
|
2018-10-17 15:56:55 +02:00 |
|
|
|
fc01113383
|
Fixed quicksort openmp
|
2018-10-15 14:49:08 +02:00 |
|
|
|
b3d17a6479
|
Fixed quicksort openmp
|
2018-10-15 12:16:21 +02:00 |
|
|
|
22b9eb4fb9
|
Fixed bug related to ncache
|
2018-10-15 11:33:10 +02:00 |
|
|
|
665ece19e5
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-15 11:20:27 +02:00 |
|
|
|
3a23f4933e
|
FCIdump module updated from @eginer
|
2018-10-15 11:18:45 +02:00 |
|
|
|
a016472d46
|
MonteCarlo in parallel
|
2018-10-13 00:17:45 +02:00 |
|
|
|
74858cb943
|
Added initiator tasks
|
2018-10-12 12:15:37 +02:00 |
|
|
|
8d5625b55d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-10-05 23:05:04 +02:00 |
|
|
|
fadb96856d
|
Retry with zmq_abort
|
2018-10-05 22:44:15 +02:00 |
|
|
|
2a54a2e449
|
Improved sort
|
2018-10-05 10:15:53 +02:00 |
|
|
|
b1473c57c0
|
Fix travis
|
2018-10-04 16:13:16 +02:00 |
|
|
|
71264bb8fe
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 16:12:33 +02:00 |
|
|
|
62f60d049b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 13:49:40 +02:00 |
|
|
|
40149c7daf
|
Improved parallel scaling of Davidson
|
2018-10-04 13:17:43 +02:00 |
|
|
|
600512300c
|
Improved parallel scaling of Davidson
|
2018-10-04 01:35:24 +02:00 |
|
|
|
152ba01c17
|
Optimized Davidson
|
2018-10-04 00:29:30 +02:00 |
|
|
|
c688c057a8
|
Better scaling of Davidson
|
2018-10-03 22:44:26 +02:00 |
|
|
|
0a075913c1
|
openmp guided
|
2018-10-03 13:43:42 +02:00 |
|
|
|
b6bcff1ba2
|
Accelerated selection
|
2018-10-02 21:58:30 +02:00 |
|
|
|
271b004cfb
|
Fixed parallel SBK
|
2018-10-02 14:50:37 +02:00 |
|
|
|
8e74682fc5
|
changed default PT2 error
|
2018-09-29 01:34:28 +02:00 |
|
|
|
4bd3c9e275
|
Fixed MRCC_ZMQ
|
2018-09-29 00:43:31 +02:00 |
|
|
|
6de4260e17
|
MRCC fixed
|
2018-09-29 00:32:17 +02:00 |
|
|
|
db10fcceeb
|
Working on fix for MRCC but maybe broke ShiftedBk.
|
2018-09-28 19:21:55 +02:00 |
|
Yann Garniron
|
1d6de29c46
|
removed debug
|
2018-09-27 12:11:04 +02:00 |
|
Yann Garniron
|
e1c84a8b1c
|
thesis-like mrcc
|
2018-09-27 11:38:56 +02:00 |
|
|
|
7fc89d857e
|
Type errors
|
2018-09-25 16:08:00 +02:00 |
|
|
|
fb836d063e
|
Bug
|
2018-09-25 12:49:47 +02:00 |
|
|
|
4a48a6b94f
|
Fixed shiftedBk
|
2018-09-25 09:56:12 +02:00 |
|
|
|
2058af1af5
|
Memory control not needed on slaves
|
2018-09-23 22:27:41 +02:00 |
|
|
|
5e19eb4aaa
|
Fixed bug introduced in 98b2384d43
|
2018-09-21 11:13:38 +02:00 |
|
|
|
1139d31fbb
|
size(kind=8)
|
2018-09-21 10:43:30 +02:00 |
|
|
|
b529bf4f96
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-09-21 10:05:11 +02:00 |
|
|
|
98b2384d43
|
Optimized S2
|
2018-09-21 10:02:55 +02:00 |
|
|
|
4308fa9a1f
|
Can diagonalize much larger spaces (ZMQ)
|
2018-09-19 15:52:13 +02:00 |
|
|
|
b719eea821
|
Debug ZMQ
|
2018-09-19 12:40:17 +02:00 |
|
|
|
52b5283fe6
|
Minor changes
|
2018-09-19 09:25:32 +02:00 |
|
|
|
fa7144ece6
|
Refinement of psi_generators
|
2018-09-17 14:43:39 +02:00 |
|
|
|
5c769d531c
|
Fixed bug in truncate_wf
|
2018-09-14 19:07:55 +02:00 |
|
|
|
b292a4e4e5
|
Truncate eigenfnuction of S^2
|
2018-09-14 18:08:19 +02:00 |
|
|
|
0b64d752b7
|
Fixed too large stack
|
2018-09-14 16:54:09 +02:00 |
|
|
|
06ffc784eb
|
Fixed sBk
|
2018-09-14 15:51:09 +02:00 |
|
