|
|
4a04e769c5
|
pin old core library
|
2017-12-20 18:02:55 +01:00 |
|
|
|
417e6d2027
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2017-12-19 22:21:34 +01:00 |
|
|
|
e8df53857a
|
Fixed QMCPack pseudo bug
|
2017-12-19 22:19:29 +01:00 |
|
Anthony Scemama
|
e70bf2800e
|
Multi-state in qmcpack (#218)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
|
2017-12-19 18:33:34 +01:00 |
|
|
|
65dbaf64c2
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
|
2017-12-19 18:32:31 +01:00 |
|
|
|
c4a2b1f9a0
|
Removed useless file
|
2017-12-19 18:28:53 +01:00 |
|
|
|
f838765834
|
Multi-state modification for qmcpack
|
2017-12-19 18:27:39 +01:00 |
|
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 |
|
|
|
d031148512
|
Fix MPI
|
2017-12-19 11:54:20 +01:00 |
|
|
|
17e0518410
|
Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
|
|
|
ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
|
|
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
Thomas Applencourt
|
eac2c81f98
|
Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
|
2017-12-18 13:08:48 -06:00 |
|
|
|
333b4b1b07
|
Fixed MRCEPA
|
2017-12-18 18:40:49 +01:00 |
|
|
|
7fe2ff4605
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
|
2017-12-18 18:37:04 +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 |
|
Anthony Scemama
|
0cf6d6c682
|
Merge LCPQ (#58)
* Should fix #215
* Fix path
You should never modify the repo directly...
|
2017-12-18 09:35:14 +01:00 |
|
Anthony Scemama
|
87e00d415b
|
mrcc_zmq updated for recent changes (#57)
|
2017-12-18 09:34:06 +01:00 |
|
|
|
407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +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 |
|
|
|
61d1a2b551
|
Fixed old FCI:
|
2017-12-08 17:07:28 +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 |
|
|
|
ad58d8c55d
|
Removed ezfio_interface file
|
2017-12-08 14:12:39 +01:00 |
|
|
|
a3c3a32519
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-12-08 14:12:20 +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 |
|
|
|
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 |
|
|
|
f7d715ba6c
|
CIS doesn't read wf
|
2017-12-06 19:22:52 +01:00 |
|
garniron
|
a14e69bdb7
|
Merge branch 'master' into master
|
2017-12-06 16:16:44 +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 |
|
|
|
44f91e4187
|
MRCC merge with garniroy, broken
|
2017-12-04 12:04:46 +01:00 |
|
