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2,943 Commits 6 Branches 5 Tags 93 MiB
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424 Commits

Author SHA1 Message Date
Anthony Scemama
5c769d531c Fixed bug in truncate_wf 2018-09-14 19:07:55 +02:00
Anthony Scemama
b292a4e4e5 Truncate eigenfnuction of S^2 2018-09-14 18:08:19 +02:00
Anthony Scemama
0b64d752b7 Fixed too large stack 2018-09-14 16:54:09 +02:00
Anthony Scemama
f8bda54c75 Fixed MPI 2018-09-09 12:20:33 +02:00
Anthony Scemama
4098b05202 Squashed commit of the following: 
commit 96715abd7bc0645b994fc4fff1c764e7bec3042e
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Thu Sep 6 12:08:34 2018 +0200

    Tasks

commit e43b1e2faff5ad1ec4ecd2eb99e8d86e0000a9a2
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Thu Sep 6 11:47:02 2018 +0200

    Fixed print

commit c498c8944b5695b953909711a2e9a542e1bc6015
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Thu Sep 6 11:11:51 2018 +0200

    PT2 and shiftedBk fixed

commit 965cf0361d54df096c9bfca93f9d50ecd946c198
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 18:48:59 2018 +0200

    Shifted Bk multistate broken

commit 87ef641b65a122fa1256605cbe098c1a0de04bc0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 17:23:38 2018 +0200

    PT2 fixed

commit a2adb533bcaf96191a24ff5fcef86cd14ac00697
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 16:55:05 2018 +0200

    Working on PT2 (broken)

commit 33f52991b65ac42ced5521ef0e713df765268860
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 12:13:23 2018 +0200

    Fixed missing argument

commit 712bf75f76421880299dc65b30acfda3d531f709
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 11:42:31 2018 +0200

    Fixed floating invalid in PT2

commit cf2412ebd99f9acf573a5180603611f1c3e35155
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 11:34:37 2018 +0200

    n_states_diag >= n_states

commit bb415435e4d9be72a285ec789c3d63046a9173e4
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Wed Sep 5 11:23:41 2018 +0200

    Fixed final print

commit f2d339cf7b
Merge: cfa8e1dc 52ca18c1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 20:51:14 2018 +0200

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

commit cfa8e1dc34
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 20:50:09 2018 +0200

    restored relative_error

commit bccad69c77
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 20:47:11 2018 +0200

    uninitialized variable

commit 52ca18c152
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 20:47:11 2018 +0200

    uninitialized variable

commit ba0094f5f8
Merge: 093e3fd0 68458296
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date:   Tue Sep 4 20:07:15 2018 +0200

    merge with garniroy

commit 68458296dc
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Tue Sep 4 18:43:39 2018 +0200

    Almost working but still broken

commit 9ebb88cbf3
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Tue Sep 4 18:05:00 2018 +0200

    Cleaning

commit 873035e016
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date:   Tue Sep 4 17:31:45 2018 +0200

    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

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
 2018-09-06 15:19:51 +02:00
Anthony Scemama
6caf7a2353 Truncate CISD coefs to 1.e-12 2018-07-30 19:27:41 +02:00
Anthony Scemama
92b9515f24 Removed traceback 2018-07-27 11:48:50 +02:00
Anthony Scemama
93f1f74108 Removed traceback 2018-07-27 11:38:34 +02:00
Anthony Scemama
eede4e24d3 Fixed ijkl bitmask 2018-07-26 11:31:36 +02:00
Anthony Scemama
257d7004aa OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
Anthony Scemama
76cc05f7cd Save MRCC WF 2018-07-24 17:59:14 +02:00
Anthony Scemama
e68bd1f98a Added 1/c0^2 weight in selection 2018-07-03 15:30:26 +02:00
Anthony Scemama
df5fee1647 Merge lpqsv26:~/quantum_package 2018-06-25 14:23:41 +02:00
Anthony Scemama
ca263297bf Fixed selection 2018-06-25 14:18:46 +02:00
Anthony Scemama
7f1099f80f Merge branch 'LCPQ-master' 2018-06-25 12:41:22 +02:00
Kevin Gasperich
f9e473d703 square determinant coefficients (#242) 2018-06-25 09:34:06 +02:00
Pierre-Francois Loos
968fab8c85 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-06-20 09:18:46 +02:00
Pierre-Francois Loos
0cc458a23f Occupation numbers in EZFIO 2018-06-19 11:14:44 +02:00
Anthony Scemama
28096c2d83 Merge branch 'garniron-alpha_factory' 2018-06-18 18:02:34 +02:00
Anthony Scemama
c48623a5c9 Fixed parallelization bugs 2018-06-08 01:20:31 +02:00
Anthony Scemama
ace711ae14 Parallel bugs fixed 2018-06-05 17:51:10 +02:00
Anthony Scemama
ba1f94d13d Fixed state-averaged weights 2018-05-25 16:42:53 +02:00
Anthony Scemama
50b12bcacb L3 weight 2018-05-25 15:03:12 +02:00
Anthony Scemama
4b1a77c5c0 Iterative sbk, broken 2018-05-23 18:16:33 +02:00
Anthony Scemama
9245c090e2 debugging 2018-05-22 19:11:10 +02:00
Anthony Scemama
470ad73484 Fixed bug in MPI multistate 2018-05-18 23:12:19 +02:00
Anthony Scemama
4e55e36260 Barycentric 2018-05-07 15:21:28 +02:00
Anthony Scemama
f3a79c2316 Barycentric energy 2018-04-12 15:29:44 +02:00
Anthony Scemama
ebf96776dd Fixed Travis 2018-02-27 19:13:31 +01:00
Yann Garniron
bd767bbb36 i_h_j_s2 - optimization in mrcc_sto 2018-02-26 11:33:32 +01:00
Anthony Scemama
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
Anthony Scemama
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
Anthony Scemama
7bb866e8ad Forgot file 2017-12-18 18:05:06 +01:00
Anthony Scemama
e837d7d2ad Compiles 2017-12-18 14:31:45 +01:00
Anthony Scemama
864a2955e1 capitalize_ascii 2017-12-18 14:07:17 +01:00
Anthony Scemama
87b0257dbe Fixed EZFIO 2017-12-18 11:50:10 +01:00
Anthony Scemama
9196d3064e Removed ZMQ in 4idx (temporary) 2017-12-18 11:26:38 +01:00
Anthony Scemama
a8254ef73c Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00
Anthony Scemama
0fefc7c20e Merge branch 'master' into develop 
Conflicts:
	src/Integrals_Bielec/mo_bi_integrals.irp.f
 2017-12-18 10:20:10 +01:00
Anthony Scemama
660e87bb30 Fixed one-body DM 2017-12-08 17:02:26 +01:00
Anthony Scemama
3747b3c2a8 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-08 14:07:14 +01:00
Anthony Scemama
f2da24ae4c Fixed psi_coef I/O bug 2017-12-08 11:49:58 +01:00
Anthony Scemama
2472e63bd5 Removed parallelism in old selection 2017-12-08 10:48:09 +01:00
Anthony Scemama
97297f68a8 FCI with NOS 2017-12-07 10:02:59 +01:00
Anthony Scemama
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
Anthony Scemama
803d079b50 Minor changes in slater rules 2017-12-01 13:28:40 +01:00
Anthony Scemama
2e5752f8f5 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +01:00
Anthony Scemama
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
Anthony Scemama
2dea5ea1af Indentation 2017-11-29 13:56:48 +01:00
Anthony Scemama
4a7a80679b Control in put/get 2017-11-29 13:53:24 +01:00