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3,329 Commits 6 Branches 5 Tags 93 MiB
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1545 Commits

Author SHA1 Message Date
Anthony Scemama
5e19eb4aaa Fixed bug introduced in 98b2384d43 2018-09-21 11:13:38 +02:00
Anthony Scemama
1139d31fbb size(kind=8) 2018-09-21 10:43:30 +02:00
Anthony Scemama
b529bf4f96 Merge branch 'master' of https://github.com/scemama/quantum_package 2018-09-21 10:05:11 +02:00
Anthony Scemama
98b2384d43 Optimized S2 2018-09-21 10:02:55 +02:00
Anthony Scemama
4308fa9a1f Can diagonalize much larger spaces (ZMQ) 2018-09-19 15:52:13 +02:00
Anthony Scemama
b719eea821 Debug ZMQ 2018-09-19 12:40:17 +02:00
Anthony Scemama
52b5283fe6 Minor changes 2018-09-19 09:25:32 +02:00
Anthony Scemama
fa7144ece6 Refinement of psi_generators 2018-09-17 14:43:39 +02:00
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
06ffc784eb Fixed sBk 2018-09-14 15:51:09 +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
74e559c85a Fixed full_ijkl_bitmask 2018-08-07 18:02:58 +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
1453c46700 Fixed PT2 in FCI_ZMQ 2018-07-03 15:42:52 +02:00
Anthony Scemama
e68bd1f98a Added 1/c0^2 weight in selection 2018-07-03 15:30:26 +02:00
Anthony Scemama
e89242ce97 Set HWM to 1 2018-07-02 13:58:22 +02:00
Anthony Scemama
5627445e6f Removed rmcc_zmq from tests 2018-06-28 10:38:57 +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
6d05caffd5 Memory model 2018-06-08 21:37:08 +02:00
Anthony Scemama
ef92609192 timeouts 2018-06-08 02:09:42 +02:00
Anthony Scemama
c48623a5c9 Fixed parallelization bugs 2018-06-08 01:20:31 +02:00
Anthony Scemama
2e326c33e3 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Integrals_Bielec/map_integrals.irp.f
 2018-06-07 19:31:15 +02:00
Anthony Scemama
fe53949f63 Optimized MPI 2018-06-07 19:26:57 +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
535a3402d8 Adjust ntasks with time 2018-06-06 13:09:30 +02:00
Anthony Scemama
9f127c40a7 Fixed parallel runs 2018-06-05 22:32:06 +02:00
Anthony Scemama
ace711ae14 Parallel bugs fixed 2018-06-05 17:51:10 +02:00
Anthony Scemama
54986d9d8f Merge branch 'master' of github.com:scemama/quantum_package 2018-05-30 13:47:08 +02:00
Anthony Scemama
7be923f801 Davidson N_states_diag incrementing 2018-05-30 13:46:48 +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
db6ab659a1 S2 2018-05-24 16:19:27 +02:00
Anthony Scemama
4b1a77c5c0 Iterative sbk, broken 2018-05-23 18:16:33 +02:00
Anthony Scemama
e4dfaa20bd Minor fix 2018-05-23 13:18:01 +02:00
Kevin Gasperich
1eb1e49b60
change 1->2 for beta electron part of cas bitmask 2018-05-22 15:37:59 -05:00
Kevin Gasperich
bfb0c8732c corrected conditional related to data types (#234) 
difference between out_val and tmp_val is integral_kind (instead of key_kind)
 2018-05-22 20:51:43 +02:00
Anthony Scemama
9245c090e2 debugging 2018-05-22 19:11:10 +02:00
Anthony Scemama
054421533f
merge master (#71) 
* Change the url for GMP. The officiel website is down sometime

* fixed incorrect indices in checking of reverse bielec indexing function (#233)
 2018-05-22 14:56:43 +02:00
Anthony Scemama
470ad73484 Fixed bug in MPI multistate 2018-05-18 23:12:19 +02:00
Kevin Gasperich
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) 2018-05-17 18:25:34 +02:00
Anthony Scemama
ab0d5640db Fixed segfault 2018-05-17 17:21:42 +02:00
Anthony Scemama
cfaebcfe99 Removed print 2018-05-09 09:44:38 +02:00
Anthony Scemama
596cb71894 Fixed reading MOs 2018-05-07 23:49:46 +02:00
Anthony Scemama
de60a016c8
Delete tree_dependency.png 2018-05-07 23:44:58 +02:00
Anthony Scemama
8461e74ed0 Fixed reading MOs 2018-05-07 23:30:32 +02:00
Anthony Scemama
c9865c6fde Cleaning in mmap 2018-05-07 15:52:14 +02:00
Anthony Scemama
4e55e36260 Barycentric 2018-05-07 15:21:28 +02:00
Anthony Scemama
db72510ce4 Python2 2018-05-02 19:52:23 +02:00
Anthony Scemama
f3a79c2316 Barycentric energy 2018-04-12 15:29:44 +02:00
Anthony Scemama
4cbe7d33a2 debug 2018-03-29 10:31:35 +02:00
Anthony Scemama
5a8ab847b9 Multistate dressing OK 2018-03-23 13:47:47 +01:00
Anthony Scemama
b3bade7c9f debug in abort 2018-03-20 08:52:46 +01:00
Anthony Scemama
8f6e7f4a40 Added Bk module 2018-03-05 17:04:26 +01:00
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
187d7dc66f Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
Anthony Scemama
218f39770c Cleaning 2018-02-16 17:29:24 +01:00
Anthony Scemama
ee53802402 Moved DavdisonDressed in plugins 2018-02-09 19:32:04 +01:00
Anthony Scemama
0f75e345c0 Forgot files 2018-02-09 18:23:05 +01:00
Anthony Scemama
d8b94c0473 Fixed travis 2018-02-09 17:59:50 +01:00
Anthony Scemama
572639e632 Renaming of modules 2018-02-09 17:19:23 +01:00
Anthony Scemama
8e689236be Forgot files 2018-02-08 22:22:21 +01:00
Anthony Scemama
e44c040434 Fixed travis 2018-02-08 22:16:58 +01:00
Anthony Scemama
5f6349e7ac Generalized Davdison for dressed methods 2018-02-08 17:48:47 +01:00
Anthony Scemama
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
Anthony Scemama
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package 2018-01-08 18:27:36 +01:00
Anthony Scemama
9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
Anthony Scemama
41b774c064
Distributed davidson may have a bug... 2018-01-08 13:41:16 +01:00
Anthony Scemama
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
Anthony Scemama
79f6285472 Fixed nuclei.irp.f 2018-01-05 14:39:19 +00:00
Anthony Scemama
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
Anthony Scemama
ddc2dd44e9 Switched back to old 4-idx 2018-01-05 15:32:32 +01:00
Anthony Scemama
792288600d Minor changes 2018-01-05 15:31:08 +01:00
Anthony Scemama
4a04e769c5 pin old core library 2017-12-20 18:02:55 +01:00
Anthony Scemama
d031148512 Fix MPI 2017-12-19 11:54:20 +01:00
Anthony Scemama
17e0518410 Revert input coordinates 2017-12-19 11:49:48 +01:00
Anthony Scemama
ac37a499d3 Removed debug print 2017-12-19 10:07:13 +01:00
Anthony Scemama
28afcc8c59 Fixes #211 2017-12-19 09:59:46 +01:00
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
cf28b687e0 Merge branch 'feature/sym' into develop 2017-12-18 11:05:15 +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
c83dc311b1 Fix compiling with gfortran 2017-12-18 10:19:23 +01:00
Anthony Scemama
816e70a683 Added symmetry detection 2017-12-14 19:03:51 +01:00
Anthony Scemama
af229e7028 Load balancing in 4idx 2017-12-14 14:04:21 +01:00
Anthony Scemama
31b3b7dd79 Fixed 4 idx 2017-12-12 22:56:09 +01:00
Anthony Scemama
2ede44f483 Genius amazing parallelism 2017-12-12 16:56:14 +01:00
Anthony Scemama
a6ed2457b4 Nested parallelism in 4idx 2017-12-12 16:26:48 +01:00
Anthony Scemama
174496c523 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-12 15:28:52 +01:00
Anthony Scemama
60ecb0006f Fixed memory leak in 4idx 2017-12-12 15:28:27 +01:00
Anthony Scemama
660e87bb30 Fixed one-body DM 2017-12-08 17:02:26 +01:00
Anthony Scemama
f93cfb8a6f Revert 4idx 2017-12-08 16:17:54 +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
146e75b89a More tasks in AO-MO transformation 2017-12-05 19:10:53 +01:00
Anthony Scemama
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
Anthony Scemama
05ea4f54a9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2017-12-01 13:28:43 +01:00
Anthony Scemama
803d079b50 Minor changes in slater rules 2017-12-01 13:28:40 +01:00
Anthony Scemama
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +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
Anthony Scemama
140a8e30fd Added control ID in zmq_state 2017-11-29 12:49:26 +01:00
Anthony Scemama
f7831c033a Fixed read wf 2017-11-29 12:17:01 +01:00
Anthony Scemama
8dd2dcb44f Reduced memory in 4idx 2017-11-29 09:35:11 +01:00
Anthony Scemama
d680c85b8c Parallelism OK 2017-11-28 15:51:21 +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
6b0b988ee8 Fixed overflow 2017-11-27 23:38:48 +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
fa7505ceca Fixed qp_run 2017-11-27 17:18:14 +01:00
Anthony Scemama
a672cdb445 Selectors_Utils is not a core module 2017-11-27 16:40:40 +01:00
Anthony Scemama
5fcb1e455e FIxed travis 2017-11-27 16:31:00 +01:00
Anthony Scemama
1705a29815 Fixed travis 2017-11-27 13:43:05 +01:00
Anthony Scemama
37c05e25e2 Forgot file 2017-11-27 13:17:02 +01:00
Anthony Scemama
db87e1d3c4 Removed GPI2 2017-11-27 12:05:51 +01:00
Anthony Scemama
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
Anthony Scemama
12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
Anthony Scemama
99cbe9cfe3 Stabilized parallel calculations 2017-11-27 02:04:05 +01:00
Anthony Scemama
3aeff1b2b1 Fixed MPI parallelism 2017-11-27 00:09:25 +01:00
Anthony Scemama
514b13bc2f Introduced put/get in OCaml 2017-11-26 23:47:19 +01:00
Anthony Scemama
d6ac6e6e73 Debugging 2017-11-26 11:15:58 +01:00
Anthony Scemama
9a0654c17d Error messages 2017-11-24 01:02:53 +01:00
Anthony Scemama
e09e270a01 Better error messages 2017-11-23 21:12:41 +01:00
Anthony Scemama
e111130454 MPI broadcast works 2017-11-23 12:17:47 +01:00
Anthony Scemama
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
Anthony Scemama
334f165ff1 First MPI tests seem OK 2017-11-22 17:07:16 +01:00
Anthony Scemama
66930be4c4 Print 2017-11-21 17:20:18 +01:00
Anthony Scemama
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
Anthony Scemama
ca5f6efc93 Fixed print in Davdison 2017-11-21 09:24:39 +01:00
Anthony Scemama
e0bd14a122 N_states saved with natorb 2017-11-20 15:48:36 +01:00
Anthony Scemama
14eb5b4a42 Multi-state PT2 OK 2017-11-20 15:19:00 +01:00
Anthony Scemama
5b942e2db0 Memory leak fixed in 4idx 2017-11-17 11:41:47 +01:00
Anthony Scemama
8826ba9c2d Fixed travis 2017-10-30 15:35:55 +01:00
Anthony Scemama
c179484238 Cleaning 2017-10-30 12:26:23 +01:00
Emmanuel Giner
301b459f1b Merge http://github.com/scemama/quantum_package 2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
Anthony Scemama
80e5819658 Bug in MO cache 2017-10-20 16:08:41 +02:00
Anthony Scemama
8854eeb457 Fixed four-idx 2017-10-16 22:47:18 +02:00
Anthony Scemama
2685cc15eb Strong typing 2017-10-16 18:09:10 +02:00
Anthony Scemama
0ea730e6f0 Fixed four_index 2017-10-16 17:55:00 +02:00
Anthony Scemama
c09713b4b4 Minor changes 2017-10-16 15:06:24 +02:00
Anthony Scemama
27b8b4d736 Commented Remove_duplicates 2017-10-14 01:25:43 +02:00
Anthony Scemama
a50663a77a Working on four_idx_zmq 2017-10-13 21:10:53 +02:00
Anthony Scemama
561ce296d2 Faster four idx transformation 2017-10-13 17:32:40 +02:00
Anthony Scemama
24c4dddc2f Aded densify_coefmatrix.irp.f 2017-10-09 15:29:58 +02:00
Anthony Scemama
06fc8cd8e1 Working on truncate_wf 2017-10-09 14:14:27 +02:00
Anthony Scemama
7ac793cc52 Working on truncate_wf 2017-10-06 15:41:44 +02:00
Anthony Scemama
090525748a Four index file missing 2017-10-05 19:08:39 +02:00
Anthony Scemama
36bbd61c14 Forgot files in FourIdx 2017-10-05 18:52:09 +02:00
Anthony Scemama
f8ee845825 Fixed Slater's Rules 2017-10-05 18:48:38 +02:00
Anthony Scemama
1c58249f53 Integrated in main program 2017-10-02 11:40:36 +02:00
Anthony Scemama
2f82cb4ad7 Merge branch 'feature/4idx' of lpqlx139:~/quantum_package 2017-09-26 09:25:41 +02:00
Anthony Scemama
cb1227a9a9 OK 2017-09-25 20:23:50 +02:00
Anthony Scemama
813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
Anthony Scemama
6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
Anthony Scemama
f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
Anthony Scemama
52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
Anthony Scemama
6542a97be4 Update EZFIO.cfg 2017-09-14 13:52:32 +02:00
Anthony Scemama
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
Anthony Scemama
1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
Anthony Scemama
2da264acd1 Fixed OCaml 2017-09-13 20:44:12 +02:00
Anthony Scemama
972147dc6f Fixed MOGuess 2017-09-13 18:23:20 +02:00
Anthony Scemama
53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
Anthony Scemama
202a5ac1a2 Fixed warning 2017-09-13 17:24:29 +02:00
Anthony Scemama
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
Anthony Scemama
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
Anthony Scemama
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
Anthony Scemama
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
Anthony Scemama
f2cb73f006 Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00
Anthony Scemama
26c03c052f N_int_max changed 2017-08-12 14:49:16 +02:00
Thomas Applencourt
edcfa8be85 Merge pull request #209 from scemama/master 
Fix lot of Anouar bug !
 2017-07-14 19:38:41 -05:00
Anthony Scemama
2beeb454a4 Solved bug for large calculations 2017-07-15 01:44:42 +02:00
Anthony Scemama
24725e60e6 Removed memory bottleneck 2017-07-14 21:49:32 +00:00
Anthony Scemama
85862811ad Truncation in QMC and 4-idx 2017-07-14 01:26:00 +00:00
Anthony Scemama
67da0834f5 Correct annoying QMC bug 2017-07-14 03:12:46 +02:00
Thomas Applencourt
0483b7c3a0 Update EZFIO.cfg 2017-07-12 18:50:15 -05:00
Anthony Scemama
f3b2bea214 Merged QMC modules (#208) 
* Fixed mmap

* Truncated wf a la QMC=Chem

* Merged QmcChem and qmcpack modules
 2017-07-12 23:58:45 +02:00
Anthony Scemama
64343b63a4 Truncated wf a la QMC=Chem 2017-07-12 23:44:37 +02:00
Anthony Scemama
31efb20a18 Fixed mmap 2017-07-12 23:23:46 +02:00
Anthony Scemama
e1e786033c Merge branch 'master' of github.com:scemama/quantum_package 2017-07-12 19:56:54 +02:00
Anthony Scemama
7842351f85 Fixed bug in mmap 2017-07-12 19:55:21 +02:00
Anthony Scemama
3f6ea94fa3 Added None flag in save_natorb 2017-07-12 01:34:18 +02:00
Anthony Scemama
676aea2dfd Fixed ao_ortho_canonical 2017-07-05 13:00:19 +02:00
Anthony Scemama
fea4176820 save 2017-07-03 15:31:03 +02:00
Anthony Scemama
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
Anthony Scemama
5f357ee68b Working on Slater dressing 2017-06-26 18:11:49 +02:00
Anthony Scemama
3756b0a26a Added mo_energies as diff of expectation values of ionized wfs 2017-06-23 15:18:19 +02:00
Anthony Scemama
7eb7e2134a Working on dressing 2017-06-20 19:26:14 +02:00
Anthony Scemama
22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
Anthony Scemama
7b55cfad05 Cusp dressing almost OK 2017-06-16 15:35:52 +02:00
Anthony Scemama
e986a3cd44 Introduced mo_class in EZFIO 2017-06-13 12:20:55 +02:00
Anthony Scemama
7ccd2c962c Merge branch 'master' of github.com:scemama/quantum_package 
Conflicts:
	plugins/read_integral/read_integrals_mo.irp.f
 2017-06-08 22:16:42 +02:00
Anthony Scemama
6625918d1f Merge (#54) 
* Fix #194

* Fix Read Integral (#197)

* Fix read_integrals

* Fix mo_mono_ints
 2017-06-08 21:31:43 +02:00
Anthony Scemama
9242ca4584 read_integrals works 2017-06-08 11:19:35 +02:00
Anthony Scemama
d27d69fbb8 Merge branch 'master' of github.com:scemama/quantum_package 2017-06-03 00:09:39 +02:00
Anthony Scemama
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
Titou
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
Anthony Scemama
840fe12c9d Fixed JM-MRPT2 2017-05-31 19:03:49 +02:00
Anthony Scemama
4fe9c8d844 Fixed wrong assert 2017-05-31 17:50:59 +02:00
Anthony Scemama
0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
scemama
7cd0804147 Fixed 2017-05-27 23:31:05 +02:00
Anthony Scemama
12d7dafa2f Fixed Davdison parallel 2017-05-26 14:00:41 +02:00
Anthony Scemama
00d0e39193 Fixed CAS_SD parallel 2017-05-24 17:28:50 +02:00
Anthony Scemama
b0930741b7 Fixed Davidson with int8 messages 2017-05-24 17:13:03 +02:00
scemama
70d52c126a Larges messages for 100M 2017-05-24 15:24:20 +02:00
Anthony Scemama
0ae7dfc224 Accelerated OCaml Psi messages 2017-05-18 18:53:55 +02:00
Anthony Scemama
ce623221cd Reduced stask size 2017-05-18 15:05:36 +02:00
Anthony Scemama
ea70831a90 Fixed assert 2017-05-18 14:36:06 +02:00
Anthony Scemama
625decb5ed Set HWM to 1 in ZMQ 2017-05-18 14:11:22 +02:00
Anthony Scemama
ef5f905afc Dissymmetrized u0Hu0: less memory and communication 2017-05-18 11:25:00 +02:00
Anthony Scemama
b236949b9c Fixed density_matrix 2017-05-17 22:48:24 +02:00
Anthony Scemama
7855e4c07b Distributed davidson for >100k dets 2017-05-17 21:28:34 +02:00
Anthony Scemama
ca4ad5687b Parallelized psi_energy 2017-05-17 21:23:03 +02:00
Anthony Scemama
be733d8f12 Fixed Davdison slave 2017-05-17 09:23:16 +02:00
Anthony Scemama
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
Anthony Scemama
3d51dde718 ASSERT Fixed 2017-05-16 15:32:48 +02:00
Anthony Scemama
c06a4c2ecd Fixed u0Hu0 2017-05-16 10:42:14 +02:00
Anthony Scemama
767074ab95 Added runtime checks 2017-05-16 09:17:16 +02:00
Anthony Scemama
1c3d8f6a09 Fixed bug in u0Hu0 2017-05-15 12:33:41 +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
a1367c13bc Merge branch 'LCPQ-master' 2017-05-10 01:35:03 +02:00
Anthony Scemama
500bf757e3 Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
Anthony Scemama
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +02:00
Anthony Scemama
016402350f Print seconds in PT2 stoch 2017-05-09 15:45:13 +02:00
TApplencourt
414aa32463 Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00