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 |
|
|
|
7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
|
|
e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
|
|
|
864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
|
|
|
87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
|
|
|
9196d3064e
|
Removed ZMQ in 4idx (temporary)
|
2017-12-18 11:26:38 +01:00 |
|
|
|
cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
|
|
|
a8254ef73c
|
Removed ZMQ_PUSH
|
2017-12-18 11:05:12 +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 |
|
|
|
c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
|
|
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
|
|
af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
|
|
|
31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
|
|
|
2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
|
|
|
a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
|
|
|
174496c523
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-12 15:28:52 +01:00 |
|
|
|
60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
|
|
|
660e87bb30
|
Fixed one-body DM
|
2017-12-08 17:02:26 +01:00 |
|
|
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
|
|
|
3747b3c2a8
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-08 14:07:14 +01:00 |
|
|
|
f2da24ae4c
|
Fixed psi_coef I/O bug
|
2017-12-08 11:49:58 +01:00 |
|
|
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
|
|
97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
|
|
|
146e75b89a
|
More tasks in AO-MO transformation
|
2017-12-05 19:10:53 +01:00 |
|
|
|
d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
|
|
|
05ea4f54a9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-01 13:28:43 +01:00 |
|
|
|
803d079b50
|
Minor changes in slater rules
|
2017-12-01 13:28:40 +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 |
|
|
|
2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +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 |
|
|
|
f7831c033a
|
Fixed read wf
|
2017-11-29 12:17:01 +01:00 |
|
|
|
8dd2dcb44f
|
Reduced memory in 4idx
|
2017-11-29 09:35:11 +01:00 |
|
|
|
d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +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 |
|
|
|
6b0b988ee8
|
Fixed overflow
|
2017-11-27 23:38:48 +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 |
|
|
|
37c05e25e2
|
Forgot file
|
2017-11-27 13:17:02 +01:00 |
|
|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
|
|
|
0df48e6b15
|
Cleaning
|
2017-11-27 11:28:16 +01:00 |
|
|
|
12295ce7c0
|
Removed aligns
|
2017-11-27 10:58:32 +01:00 |
|
|
|
99cbe9cfe3
|
Stabilized parallel calculations
|
2017-11-27 02:04:05 +01:00 |
|
