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Commit Graph

494 Commits

Author SHA1 Message Date
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
28cac78c05 Removed critical regions 2016-06-06 11:23:04 +02:00
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00