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quantum_package/plugins
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Anthony Scemama 873035e016 Squashed commit of the following: 
commit 4b9c435dce0f3b3078d573e66fd32b40fca26497
Merge: 74e559c8 093e3fd0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Tue Sep 4 16:58:51 2018 +0200

    Merge branch 'thesis' of git://github.com/garniron/quantum_package into garniron-thesis

commit 093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 16:13:00 2018 +0200

    removed ungodly hack

commit 8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:57:19 2018 +0200

    reduced prints in pt2_stoch

commit 03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:41:46 2018 +0200

    teeth building check for pt2_stoch

commit 0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:35:04 2018 +0200

    timestamp of first pull

commit 34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:27:10 2018 +0200

    potential numerical precision bug

commit 9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 14:09:51 2018 +0200

    tests if teeth can be built

commit dda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 17:48:04 2018 +0200

    corrected pt2_find_sample

commit a521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 16:08:02 2018 +0200

    tasks get by batches of Nproc

commit 997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 14:18:04 2018 +0200

    buffered task_id send

commit 99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Mon Sep 3 12:29:12 2018 +0200

    unbalanced fragmentation

commit abb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 17:18:44 2018 +0200

    overflow of pt2_J

commit 8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 15:58:48 2018 +0200

    removed useless computation of intermediate checkpoints

commit 4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sun Sep 2 15:50:14 2018 +0200

    dressing only sent for chosen checkpoint

commit a4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sat Sep 1 17:01:56 2018 +0200

    cumulative dot_F

commit 6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Sat Sep 1 16:58:07 2018 +0200

    simpler purge

commit 168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 21:07:01 2018 +0200

    task list optimized

commit de4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 18:57:03 2018 +0200

    removed print

commit fee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 18:56:23 2018 +0200

    dress fragmentation

commit 02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 31 15:52:16 2018 +0200

    bug in blocked search - replaced with thesis version

commit bb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 21:24:45 2018 +0200

    ungodly hack to prevent double providing

commit 0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 20:52:05 2018 +0200

    debugging

commit a254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 15:24:07 2018 +0200

    parallel bug

commit 2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 11:43:11 2018 +0200

    corrected when relative_error=0d0

commit bac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 10:58:17 2018 +0200

    relative error 1d-5

commit aae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Thu Aug 30 10:07:02 2018 +0200

    potential fragmentation bug

commit ad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Wed Aug 29 20:54:58 2018 +0200

    dress_zmq re-implemented

commit d78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Wed Aug 29 11:30:19 2018 +0200

    pt2_stoch re-implemented

commit 4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Aug 28 10:24:38 2018 +0200

    removed test for phase_mask_bit

commit 3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Fri Aug 3 23:44:05 2018 +0200

    phasemask_bit
2018-09-04 17:31:45 +02:00
..
All_singles Python2 2018-05-02 19:52:23 +02:00
analyze_wf analyze_wf 2018-04-09 18:34:45 +02:00
Bk Fixed Bk 2018-06-27 15:40:50 +02:00
CAS_SD_ZMQ OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
Casino Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
CID Python2 2018-05-02 19:52:23 +02:00
CID_SC2_selected Merged scemama-master 2017-04-20 19:18:16 +02:00
CID_selected Python2 2018-05-02 19:52:23 +02:00
CIS Python2 2018-05-02 19:52:23 +02:00
CISD Truncate CISD coefs to 1.e-12 2018-07-30 19:27:41 +02:00
CISD_SC2_selected Python2 2018-05-02 19:52:23 +02:00
CISD_selected Python2 2018-05-02 19:52:23 +02:00
DavidsonDressed Barycentric 2018-05-07 15:21:28 +02:00
DensityMatrix Removed aligns 2017-11-27 10:58:32 +01:00
DFT_Utils Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
dress_zmq Squashed commit of the following: 2018-09-04 17:31:45 +02:00
Dressed_Ref_Hamiltonian Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
FCIdump Merged scemama-master 2017-04-20 19:18:16 +02:00
FOBOCI Python2 2018-05-02 19:52:23 +02:00
FourIdx Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
Full_CI Python2 2018-05-02 19:52:23 +02:00
Full_CI_ZMQ Squashed commit of the following: 2018-09-04 17:31:45 +02:00
Generators_CAS OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
Generators_full Fixed selection 2018-06-25 14:18:46 +02:00
Generators_restart Fixed travis 2018-01-05 18:15:34 +01:00
Hartree_Fock alpha -> beta 2018-06-12 13:11:57 -05:00
Hartree_Fock_SlaterDressed Removed aligns 2017-11-27 10:58:32 +01:00
loc_cele Modifs Manus 2017-10-27 12:20:00 +02:00
Molden Merged scemama-master 2017-04-20 19:18:16 +02:00
MP2 Python2 2018-05-02 19:52:23 +02:00
MR_wf_analysis Modifs Manus 2017-10-27 12:20:00 +02:00
MRCC_Utils Save MRCC WF 2018-07-24 17:59:14 +02:00
mrcepa0 Fixed CISD 2018-07-30 19:17:27 +02:00
MRPT Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
MRPT_Utils Fixed MRCC 2018-06-27 15:25:12 +02:00
Orbital_Entanglement Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
OVB added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
OVB_effective_Hamiltonian Added OVB_effective_Hamiltonian 2016-02-17 12:22:45 +01:00
Perturbation Python2 2018-05-02 19:52:23 +02:00
Properties Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
Psiref_CAS Fixed Travis 2018-02-27 19:13:31 +01:00
Psiref_Utils Iterative sbk, broken 2018-05-23 18:16:33 +02:00
pyscf python2 2018-05-07 23:43:35 +02:00
QMC Merge branch 'LCPQ-master' 2018-06-25 12:41:22 +02:00
read_integral Fixed MRCC 2018-06-27 15:25:12 +02:00
Selectors_CASSD Comment to clarify Selectors_CASSD 2018-02-28 16:12:46 +01:00
Selectors_full Removed output variables 2018-01-05 14:38:32 +00:00
Selectors_no_sorted Fixed travis 2018-01-05 18:15:34 +01:00
Selectors_Utils Removed output variables 2018-01-05 14:38:32 +00:00
shiftedbk Squashed commit of the following: 2018-09-04 17:31:45 +02:00
SingleRefMethod Merged scemama-master 2017-04-20 19:18:16 +02:00
Symmetry Fixed tests 2018-07-27 11:04:30 +02:00