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quantum_package
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501 Commits

Author SHA1 Message Date
Thomas Applencourt 207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) 2018-12-09 17:54:54 +01:00
Anthony Scemama 1311fd72bd Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
Anthony Scemama 61e65babd3
Fix for #227 (#228) 
* Fixes #223

* Upgrade to OCaml 4.06 and Core 0.10

* Fixes #223 (#226) (#61)

* Fixed qp_edit
 2018-01-22 02:45:17 +01:00
Anthony Scemama b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
Anthony Scemama 28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
Anthony Scemama 407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
Anthony Scemama 2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
Anthony Scemama c476aa1159 MPI with I/O 2017-11-28 14:20:17 +01:00
Anthony Scemama 1a5a4d5ff2 Introduced MPI for EZFIO accesses 2017-11-28 01:05:28 +01:00
Anthony Scemama db87e1d3c4 Removed GPI2 2017-11-27 12:05:51 +01:00
Anthony Scemama e111130454 MPI broadcast works 2017-11-23 12:17:47 +01:00
Anthony Scemama c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
Anthony Scemama 026383b429 Fixed symlinks 2017-10-09 09:46:46 +02:00
Anthony Scemama 08460ab6a4 Merge branch 'master' into develop 
Conflicts:
	.travis.yml
	src/AO_Basis/aos.irp.f
 2017-09-26 17:33:13 +02:00
Anthony Scemama f3501a2eda Added qp_find_pi_space.ml 2017-09-19 18:59:32 +02:00
Anthony Scemama 54c4a6ed7b Typos 2017-09-01 14:42:54 +02:00
Anthony Scemama f2cb73f006 Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00
Anthony Scemama 3764b2b45d Strating to remove Core 2017-08-18 19:43:52 +02:00
Anthony Scemama 631ef5b54c Fixed GPI2 2017-08-15 17:56:23 +02:00
Anthony Scemama c44a660a97 Fixed pseudo in gamess file 2017-07-24 16:26:01 +02:00
Anthony Scemama 872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00
Anthony Scemama bbb2c925b8 Typo 2017-07-11 07:18:59 +02:00
Anthony Scemama 14158742bf Review 2017-06-19 09:42:52 +02:00
Anthony Scemama e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
Anthony Scemama 51cff0d890 Truncate wave function with -ndet flag of qp_edit 2017-04-12 13:15:44 +02:00
Anthony Scemama 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
Anthony Scemama af2780860e Removed s2_eig -> Bug 2016-11-04 23:44:14 +01:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Anthony Scemama c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
Anthony Scemama c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
Anthony Scemama a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
Anthony Scemama 18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama 9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00