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 |
|
|
|
407abf5d77
|
Added character tables
|
2017-12-15 19:24:18 +01:00 |
|
|
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +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 |
|
|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
|
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
|
026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
|
|
|
08460ab6a4
|
Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-26 17:33:13 +02:00 |
|
|
|
f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
|
|
|
54c4a6ed7b
|
Typos
|
2017-09-01 14:42:54 +02:00 |
|
|
|
f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
|
|
|
3764b2b45d
|
Strating to remove Core
|
2017-08-18 19:43:52 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
c44a660a97
|
Fixed pseudo in gamess file
|
2017-07-24 16:26:01 +02:00 |
|
|
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
|
|
|
bbb2c925b8
|
Typo
|
2017-07-11 07:18:59 +02:00 |
|
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
|
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
|
20e7a23ef7
|
Fixed pseudos
|
2017-05-24 15:24:51 +02:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
|
98f3692f4c
|
Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
|
a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
Emmanuel Giner
|
34ae353740
|
Merge pull request #186 from eginer/master
merge with main branch
|
2017-04-17 12:40:12 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
|
51cff0d890
|
Truncate wave function with -ndet flag of qp_edit
|
2017-04-12 13:15:44 +02:00 |
|
|
|
4715857b07
|
Pseudo is read from resultsFile
|
2017-04-11 16:47:16 +02:00 |
|
Thomas Applencourt
|
a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
2017-04-05 12:07:23 -05:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Thomas Applencourt
|
b725005c43
|
Remove irpf90.make in dependency
|
2017-01-26 07:59:28 -06:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Thomas Applencourt
|
f69d458ab6
|
Update module_handler.py
|
2017-01-19 16:03:57 -06:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Thomas Applencourt
|
16f43222f2
|
Update qp_convert_output_to_ezfio.py
|
2016-11-17 10:47:43 -06:00 |
|
Thomas Applencourt
|
2dc3eea92b
|
Update qp_convert_output_to_ezfio.py
|
2016-11-17 10:32:36 -06:00 |
|
TApplencourt
|
90418ec728
|
Working pseudo
|
2016-11-08 15:29:35 -06:00 |
|
TApplencourt
|
be6cef694c
|
Add pseudo to qp_convert
|
2016-11-08 11:40:55 -06:00 |
|
|
|
af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
|
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
|
|
c2ccbad730
|
Repaired broken tests
|
2016-10-06 17:00:20 +02:00 |
|
|
|
c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
|
|
|
a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
|
|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
|
5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Emmanuel Giner
|
6ebeae0a10
|
MRPT2 new with separated classes
|
2016-08-30 18:10:44 +02:00 |
|
|
|
42a5b96b0d
|
Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
