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2,956 Commits 6 Branches 5 Tags 93 MiB
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105 Commits

Author SHA1 Message Date
Anthony Scemama
47511da133 Wrong type 2018-09-19 09:52:50 +02:00
Anthony Scemama
9a77f8d342 Fixed broken selection introduced in f3e22a8 2018-09-19 09:40:19 +02:00
Anthony Scemama
f3e22a81f7 Improved parallel scaling 2018-09-18 00:03:39 +02:00
Anthony Scemama
fa7144ece6 Refinement of psi_generators 2018-09-17 14:43:39 +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
06ffc784eb Fixed sBk 2018-09-14 15:51:09 +02:00
Anthony Scemama
2cb6b48ecb Fixed Fragments 2018-09-10 17:02:16 +02:00
Anthony Scemama
ad7398f912 Fixed Fragments 2018-09-10 17:00:30 +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
261a8f6dfd Accelerated integrals 2018-06-07 16:20:37 +02:00
Anthony Scemama
c46635c5ed Tuning 2018-06-06 21:21:42 +02:00
Anthony Scemama
c8ee603667 Increased number of fragments 2018-06-06 10:47:51 +02:00
Anthony Scemama
ace711ae14 Parallel bugs fixed 2018-06-05 17:51:10 +02:00
Anthony Scemama
50b12bcacb L3 weight 2018-05-25 15:03:12 +02:00
Anthony Scemama
3d8a1460c9 L3 selection for excited states 2018-05-18 20:36:12 +02:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68) 
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk

* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

* removed dress_zmq dependency to MRCC_Utils
 2018-03-20 13:11:53 +01:00
Anthony Scemama
9fd2a7ef39 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 
Conflicts:
	plugins/dress_zmq/alpha_factory.irp.f
	plugins/dress_zmq/dress_stoch_routines.irp.f
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
 2018-03-05 17:26:43 +01:00
Anthony Scemama
8f6e7f4a40 Added Bk module 2018-03-05 17:04:26 +01:00
Yann Garniron
1a0f36dfa5 init shiftedbk 2018-03-02 15:29:58 +01:00
Yann Garniron
5150497318 working but super slow mrcc_sto 2018-02-20 15:51:53 +01:00
Anthony Scemama
5d0dbb304a Memo 2018-01-11 10:08:11 +01:00
Anthony Scemama
68967d2101 Improved Parallelism 2017-11-27 23:18:18 +01:00
Anthony Scemama
a9aeda4958 Packed tasks for PT2 stoch 2017-11-27 19:44:29 +01:00
Anthony Scemama
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
Anthony Scemama
b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
Anthony Scemama
f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
Anthony Scemama
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
Anthony Scemama
0de5cafcc0 Fixed selection 2017-05-19 14:38:48 +02:00
Anthony Scemama
c518bcff0e phasemask is integer*4 2017-05-19 14:21:21 +02:00
Anthony Scemama
e8f35b59d4 Reduced memory (phasemask) 2017-05-18 17:54:37 +02:00
Anthony Scemama
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
Anthony Scemama
5e920a33d1 Reduced memory 2017-05-18 11:35:01 +02:00
Anthony Scemama
be8c3b3c4c Fixed davidson slave 2017-05-17 22:49:15 +02:00
Anthony Scemama
1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +02:00
Anthony Scemama
bdd1985ded Commented out sqrt(N) algorithm 2017-05-11 17:28:27 +02:00
Anthony Scemama
7801c57de9 Fixed bug in selection 2017-05-11 10:56:33 +02:00
Anthony Scemama
e1b090b76b Fixed selection 2017-05-10 20:42:14 +02:00
Anthony Scemama
859aa648fc Accelerated selection : no more O(N2) 2017-05-10 15:06:03 +02:00
Anthony Scemama
7f32fab829 Added quicksort 2017-05-05 10:21:31 +02:00
Anthony Scemama
c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
Anthony Scemama
ca973a1e92 Revert "Bugs to fix (#50)" (#51) 
This reverts commit 94f01c0892.
 2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892 Bugs to fix (#50) 
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
 2017-04-20 08:36:11 +02:00
Anthony Scemama
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Anthony Scemama
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
Anthony Scemama
174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
Anthony Scemama
010afbc4f6 Perturbative triples deactivated 2017-03-17 12:17:05 +01:00
Anthony Scemama
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
Anthony Scemama
da50bc6f72 Provide fragment count 2017-02-12 09:37:00 +01:00
Anthony Scemama
63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00