|
71264bb8fe
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 16:12:33 +02:00 |
|
|
62f60d049b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 13:49:40 +02:00 |
|
|
40149c7daf
|
Improved parallel scaling of Davidson
|
2018-10-04 13:17:43 +02:00 |
|
|
600512300c
|
Improved parallel scaling of Davidson
|
2018-10-04 01:35:24 +02:00 |
|
|
152ba01c17
|
Optimized Davidson
|
2018-10-04 00:29:30 +02:00 |
|
|
c688c057a8
|
Better scaling of Davidson
|
2018-10-03 22:44:26 +02:00 |
|
|
0a075913c1
|
openmp guided
|
2018-10-03 13:43:42 +02:00 |
|
|
b6bcff1ba2
|
Accelerated selection
|
2018-10-02 21:58:30 +02:00 |
|
|
271b004cfb
|
Fixed parallel SBK
|
2018-10-02 14:50:37 +02:00 |
|
|
8e74682fc5
|
changed default PT2 error
|
2018-09-29 01:34:28 +02:00 |
|
|
4bd3c9e275
|
Fixed MRCC_ZMQ
|
2018-09-29 00:43:31 +02:00 |
|
|
6de4260e17
|
MRCC fixed
|
2018-09-29 00:32:17 +02:00 |
|
|
db10fcceeb
|
Working on fix for MRCC but maybe broke ShiftedBk.
|
2018-09-28 19:21:55 +02:00 |
|
Yann Garniron
|
1d6de29c46
|
removed debug
|
2018-09-27 12:11:04 +02:00 |
|
Yann Garniron
|
e1c84a8b1c
|
thesis-like mrcc
|
2018-09-27 11:38:56 +02:00 |
|
|
7fc89d857e
|
Type errors
|
2018-09-25 16:08:00 +02:00 |
|
|
fb836d063e
|
Bug
|
2018-09-25 12:49:47 +02:00 |
|
|
4a48a6b94f
|
Fixed shiftedBk
|
2018-09-25 09:56:12 +02:00 |
|
|
2058af1af5
|
Memory control not needed on slaves
|
2018-09-23 22:27:41 +02:00 |
|
|
5e19eb4aaa
|
Fixed bug introduced in 98b2384d43
|
2018-09-21 11:13:38 +02:00 |
|
|
1139d31fbb
|
size(kind=8)
|
2018-09-21 10:43:30 +02:00 |
|
|
b529bf4f96
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-09-21 10:05:11 +02:00 |
|
|
98b2384d43
|
Optimized S2
|
2018-09-21 10:02:55 +02:00 |
|
|
4308fa9a1f
|
Can diagonalize much larger spaces (ZMQ)
|
2018-09-19 15:52:13 +02:00 |
|
|
b719eea821
|
Debug ZMQ
|
2018-09-19 12:40:17 +02:00 |
|
|
52b5283fe6
|
Minor changes
|
2018-09-19 09:25:32 +02:00 |
|
|
fa7144ece6
|
Refinement of psi_generators
|
2018-09-17 14:43:39 +02:00 |
|
|
5c769d531c
|
Fixed bug in truncate_wf
|
2018-09-14 19:07:55 +02:00 |
|
|
b292a4e4e5
|
Truncate eigenfnuction of S^2
|
2018-09-14 18:08:19 +02:00 |
|
|
0b64d752b7
|
Fixed too large stack
|
2018-09-14 16:54:09 +02:00 |
|
|
06ffc784eb
|
Fixed sBk
|
2018-09-14 15:51:09 +02:00 |
|
|
f8bda54c75
|
Fixed MPI
|
2018-09-09 12:20:33 +02:00 |
|
|
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 |
|
|
74e559c85a
|
Fixed full_ijkl_bitmask
|
2018-08-07 18:02:58 +02:00 |
|
|
6caf7a2353
|
Truncate CISD coefs to 1.e-12
|
2018-07-30 19:27:41 +02:00 |
|
|
92b9515f24
|
Removed traceback
|
2018-07-27 11:48:50 +02:00 |
|
|
93f1f74108
|
Removed traceback
|
2018-07-27 11:38:34 +02:00 |
|
|
eede4e24d3
|
Fixed ijkl bitmask
|
2018-07-26 11:31:36 +02:00 |
|
|
257d7004aa
|
OpenMP in save_MRCC_wf
|
2018-07-25 01:13:04 +02:00 |
|
|
76cc05f7cd
|
Save MRCC WF
|
2018-07-24 17:59:14 +02:00 |
|
|
1453c46700
|
Fixed PT2 in FCI_ZMQ
|
2018-07-03 15:42:52 +02:00 |
|
|
e68bd1f98a
|
Added 1/c0^2 weight in selection
|
2018-07-03 15:30:26 +02:00 |
|
|
e89242ce97
|
Set HWM to 1
|
2018-07-02 13:58:22 +02:00 |
|
|
5627445e6f
|
Removed rmcc_zmq from tests
|
2018-06-28 10:38:57 +02:00 |
|
|
df5fee1647
|
Merge lpqsv26:~/quantum_package
|
2018-06-25 14:23:41 +02:00 |
|
|
ca263297bf
|
Fixed selection
|
2018-06-25 14:18:46 +02:00 |
|
|
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 |
|
|
968fab8c85
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-06-20 09:18:46 +02:00 |
|
|
0cc458a23f
|
Occupation numbers in EZFIO
|
2018-06-19 11:14:44 +02:00 |
|
|
28096c2d83
|
Merge branch 'garniron-alpha_factory'
|
2018-06-18 18:02:34 +02:00 |
|
|
6d05caffd5
|
Memory model
|
2018-06-08 21:37:08 +02:00 |
|
|
ef92609192
|
timeouts
|
2018-06-08 02:09:42 +02:00 |
|
|
c48623a5c9
|
Fixed parallelization bugs
|
2018-06-08 01:20:31 +02:00 |
|
|
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 |
|
|
fe53949f63
|
Optimized MPI
|
2018-06-07 19:26:57 +02:00 |
|
|
261a8f6dfd
|
Accelerated integrals
|
2018-06-07 16:20:37 +02:00 |
|
|
c46635c5ed
|
Tuning
|
2018-06-06 21:21:42 +02:00 |
|
|
535a3402d8
|
Adjust ntasks with time
|
2018-06-06 13:09:30 +02:00 |
|
|
9f127c40a7
|
Fixed parallel runs
|
2018-06-05 22:32:06 +02:00 |
|
|
ace711ae14
|
Parallel bugs fixed
|
2018-06-05 17:51:10 +02:00 |
|
|
54986d9d8f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-05-30 13:47:08 +02:00 |
|
|
7be923f801
|
Davidson N_states_diag incrementing
|
2018-05-30 13:46:48 +02:00 |
|
|
ba1f94d13d
|
Fixed state-averaged weights
|
2018-05-25 16:42:53 +02:00 |
|
|
50b12bcacb
|
L3 weight
|
2018-05-25 15:03:12 +02:00 |
|
|
db6ab659a1
|
S2
|
2018-05-24 16:19:27 +02:00 |
|
|
4b1a77c5c0
|
Iterative sbk, broken
|
2018-05-23 18:16:33 +02:00 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
ab0d5640db
|
Fixed segfault
|
2018-05-17 17:21:42 +02:00 |
|
|
cfaebcfe99
|
Removed print
|
2018-05-09 09:44:38 +02:00 |
|
|
596cb71894
|
Fixed reading MOs
|
2018-05-07 23:49:46 +02:00 |
|
|
de60a016c8
|
Delete tree_dependency.png
|
2018-05-07 23:44:58 +02:00 |
|
|
8461e74ed0
|
Fixed reading MOs
|
2018-05-07 23:30:32 +02:00 |
|
|
c9865c6fde
|
Cleaning in mmap
|
2018-05-07 15:52:14 +02:00 |
|
|
4e55e36260
|
Barycentric
|
2018-05-07 15:21:28 +02:00 |
|
|
db72510ce4
|
Python2
|
2018-05-02 19:52:23 +02:00 |
|
|
f3a79c2316
|
Barycentric energy
|
2018-04-12 15:29:44 +02:00 |
|
|
4cbe7d33a2
|
debug
|
2018-03-29 10:31:35 +02:00 |
|
|
5a8ab847b9
|
Multistate dressing OK
|
2018-03-23 13:47:47 +01:00 |
|
|
b3bade7c9f
|
debug in abort
|
2018-03-20 08:52:46 +01:00 |
|
|
8f6e7f4a40
|
Added Bk module
|
2018-03-05 17:04:26 +01:00 |
|
|
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 |
|
|
187d7dc66f
|
Moved DavidsonDressed in plugins
|
2018-02-19 15:14:17 +01:00 |
|
|
218f39770c
|
Cleaning
|
2018-02-16 17:29:24 +01:00 |
|
|
ee53802402
|
Moved DavdisonDressed in plugins
|
2018-02-09 19:32:04 +01:00 |
|
|
0f75e345c0
|
Forgot files
|
2018-02-09 18:23:05 +01:00 |
|
|
d8b94c0473
|
Fixed travis
|
2018-02-09 17:59:50 +01:00 |
|
|
572639e632
|
Renaming of modules
|
2018-02-09 17:19:23 +01:00 |
|
|
8e689236be
|
Forgot files
|
2018-02-08 22:22:21 +01:00 |
|
|
e44c040434
|
Fixed travis
|
2018-02-08 22:16:58 +01:00 |
|
|
5f6349e7ac
|
Generalized Davdison for dressed methods
|
2018-02-08 17:48:47 +01:00 |
|
|
9103c6cf52
|
Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
|
|
5e54333e0f
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2018-01-08 18:27:36 +01:00 |
|
|
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 |
|
|
a68f3bb909
|
Fixed travis
|
2018-01-05 18:15:34 +01:00 |
|
|
79f6285472
|
Fixed nuclei.irp.f
|
2018-01-05 14:39:19 +00:00 |
|
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
|
ddc2dd44e9
|
Switched back to old 4-idx
|
2018-01-05 15:32:32 +01:00 |
|
|
792288600d
|
Minor changes
|
2018-01-05 15:31:08 +01:00 |
|
|
4a04e769c5
|
pin old core library
|
2017-12-20 18:02:55 +01:00 |
|
|
d031148512
|
Fix MPI
|
2017-12-19 11:54:20 +01:00 |
|
|
17e0518410
|
Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
|
|
ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
|
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
|
7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
|
e837d7d2ad
|
Compiles
|
2017-12-18 14:31:45 +01:00 |
|
|
864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
|
|
87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
|
|
9196d3064e
|
Removed ZMQ in 4idx (temporary)
|
2017-12-18 11:26:38 +01:00 |
|
|
cf28b687e0
|
Merge branch 'feature/sym' into develop
|
2017-12-18 11:05:15 +01:00 |
|
|
a8254ef73c
|
Removed ZMQ_PUSH
|
2017-12-18 11:05:12 +01:00 |
|
|
0fefc7c20e
|
Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
|
2017-12-18 10:20:10 +01:00 |
|
|
c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
|
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
|
af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
|
|
31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
|
|
2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
|
|
a6ed2457b4
|
Nested parallelism in 4idx
|
2017-12-12 16:26:48 +01:00 |
|
|
174496c523
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-12 15:28:52 +01:00 |
|
|
60ecb0006f
|
Fixed memory leak in 4idx
|
2017-12-12 15:28:27 +01:00 |
|
|
660e87bb30
|
Fixed one-body DM
|
2017-12-08 17:02:26 +01:00 |
|
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
|
|
3747b3c2a8
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-08 14:07:14 +01:00 |
|
|
f2da24ae4c
|
Fixed psi_coef I/O bug
|
2017-12-08 11:49:58 +01:00 |
|
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
|
97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
|
|
146e75b89a
|
More tasks in AO-MO transformation
|
2017-12-05 19:10:53 +01:00 |
|
|
d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
|
|
05ea4f54a9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-01 13:28:43 +01:00 |
|
|
803d079b50
|
Minor changes in slater rules
|
2017-12-01 13:28:40 +01:00 |
|
|
0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |
|
|
2e5752f8f5
|
Parallelism OK with 50 nodes
|
2017-11-29 19:10:27 +01:00 |
|
|
db0e74bf37
|
Replace subs by funcs in ZMQ
|
2017-11-29 17:28:55 +01:00 |
|
|
2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +01:00 |
|
|
4a7a80679b
|
Control in put/get
|
2017-11-29 13:53:24 +01:00 |
|
|
140a8e30fd
|
Added control ID in zmq_state
|
2017-11-29 12:49:26 +01:00 |
|
|
f7831c033a
|
Fixed read wf
|
2017-11-29 12:17:01 +01:00 |
|
|
8dd2dcb44f
|
Reduced memory in 4idx
|
2017-11-29 09:35:11 +01:00 |
|
|
d680c85b8c
|
Parallelism OK
|
2017-11-28 15:51:21 +01:00 |
|
|
c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
|
|
1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
|
|
6b0b988ee8
|
Fixed overflow
|
2017-11-27 23:38:48 +01:00 |
|
|
68967d2101
|
Improved Parallelism
|
2017-11-27 23:18:18 +01:00 |
|
|
a9aeda4958
|
Packed tasks for PT2 stoch
|
2017-11-27 19:44:29 +01:00 |
|
|
fa7505ceca
|
Fixed qp_run
|
2017-11-27 17:18:14 +01:00 |
|
|
a672cdb445
|
Selectors_Utils is not a core module
|
2017-11-27 16:40:40 +01:00 |
|
|
5fcb1e455e
|
FIxed travis
|
2017-11-27 16:31:00 +01:00 |
|
|
1705a29815
|
Fixed travis
|
2017-11-27 13:43:05 +01:00 |
|
|
37c05e25e2
|
Forgot file
|
2017-11-27 13:17:02 +01:00 |
|
|
db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
|
|
0df48e6b15
|
Cleaning
|
2017-11-27 11:28:16 +01:00 |
|
|
12295ce7c0
|
Removed aligns
|
2017-11-27 10:58:32 +01:00 |
|
|
99cbe9cfe3
|
Stabilized parallel calculations
|
2017-11-27 02:04:05 +01:00 |
|
|
3aeff1b2b1
|
Fixed MPI parallelism
|
2017-11-27 00:09:25 +01:00 |
|
|
514b13bc2f
|
Introduced put/get in OCaml
|
2017-11-26 23:47:19 +01:00 |
|
|
d6ac6e6e73
|
Debugging
|
2017-11-26 11:15:58 +01:00 |
|
|
9a0654c17d
|
Error messages
|
2017-11-24 01:02:53 +01:00 |
|
|
e09e270a01
|
Better error messages
|
2017-11-23 21:12:41 +01:00 |
|
|
e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
|
|
e55a1565e8
|
MPI test is OK
|
2017-11-23 10:35:13 +01:00 |
|
|
334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
|
|
66930be4c4
|
Print
|
2017-11-21 17:20:18 +01:00 |
|
|
c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
|
|
ca5f6efc93
|
Fixed print in Davdison
|
2017-11-21 09:24:39 +01:00 |
|
|
e0bd14a122
|
N_states saved with natorb
|
2017-11-20 15:48:36 +01:00 |
|
|
14eb5b4a42
|
Multi-state PT2 OK
|
2017-11-20 15:19:00 +01:00 |
|
|
5b942e2db0
|
Memory leak fixed in 4idx
|
2017-11-17 11:41:47 +01:00 |
|
|
8826ba9c2d
|
Fixed travis
|
2017-10-30 15:35:55 +01:00 |
|
|
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 |
|
|
80e5819658
|
Bug in MO cache
|
2017-10-20 16:08:41 +02:00 |
|
|
8854eeb457
|
Fixed four-idx
|
2017-10-16 22:47:18 +02:00 |
|
|
2685cc15eb
|
Strong typing
|
2017-10-16 18:09:10 +02:00 |
|
|
0ea730e6f0
|
Fixed four_index
|
2017-10-16 17:55:00 +02:00 |
|
|
c09713b4b4
|
Minor changes
|
2017-10-16 15:06:24 +02:00 |
|
|
27b8b4d736
|
Commented Remove_duplicates
|
2017-10-14 01:25:43 +02:00 |
|
|
a50663a77a
|
Working on four_idx_zmq
|
2017-10-13 21:10:53 +02:00 |
|
|
561ce296d2
|
Faster four idx transformation
|
2017-10-13 17:32:40 +02:00 |
|
|
24c4dddc2f
|
Aded densify_coefmatrix.irp.f
|
2017-10-09 15:29:58 +02:00 |
|
|
06fc8cd8e1
|
Working on truncate_wf
|
2017-10-09 14:14:27 +02:00 |
|
|
7ac793cc52
|
Working on truncate_wf
|
2017-10-06 15:41:44 +02:00 |
|
|
090525748a
|
Four index file missing
|
2017-10-05 19:08:39 +02:00 |
|
|
36bbd61c14
|
Forgot files in FourIdx
|
2017-10-05 18:52:09 +02:00 |
|
|
f8ee845825
|
Fixed Slater's Rules
|
2017-10-05 18:48:38 +02:00 |
|
|
1c58249f53
|
Integrated in main program
|
2017-10-02 11:40:36 +02:00 |
|
|
2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
|
|
cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
|
|
813d8d5e0f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-25 18:14:36 +02:00 |
|
|
6b6ca9e7b6
|
print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
|
|
f09bd45885
|
Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
|
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 |
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
|
|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
202a5ac1a2
|
Fixed warning
|
2017-09-13 17:24:29 +02:00 |
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
|
f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
|
|
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 |
|
|
2beeb454a4
|
Solved bug for large calculations
|
2017-07-15 01:44:42 +02:00 |
|
|
24725e60e6
|
Removed memory bottleneck
|
2017-07-14 21:49:32 +00:00 |
|
|
85862811ad
|
Truncation in QMC and 4-idx
|
2017-07-14 01:26:00 +00:00 |
|
|
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 |
|
|
64343b63a4
|
Truncated wf a la QMC=Chem
|
2017-07-12 23:44:37 +02:00 |
|
|
31efb20a18
|
Fixed mmap
|
2017-07-12 23:23:46 +02:00 |
|
|
e1e786033c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-12 19:56:54 +02:00 |
|
|
7842351f85
|
Fixed bug in mmap
|
2017-07-12 19:55:21 +02:00 |
|
|
3f6ea94fa3
|
Added None flag in save_natorb
|
2017-07-12 01:34:18 +02:00 |
|
|
676aea2dfd
|
Fixed ao_ortho_canonical
|
2017-07-05 13:00:19 +02:00 |
|
|
fea4176820
|
save
|
2017-07-03 15:31:03 +02:00 |
|
|
c2cbe390e1
|
Fixed ddcc1a5
|
2017-06-26 20:59:59 +02:00 |
|
|
5f357ee68b
|
Working on Slater dressing
|
2017-06-26 18:11:49 +02:00 |
|
|
3756b0a26a
|
Added mo_energies as diff of expectation values of ionized wfs
|
2017-06-23 15:18:19 +02:00 |
|
|
7eb7e2134a
|
Working on dressing
|
2017-06-20 19:26:14 +02:00 |
|
|
22e08fa6d6
|
Fixed bug
|
2017-06-19 11:14:03 +02:00 |
|
|
7b55cfad05
|
Cusp dressing almost OK
|
2017-06-16 15:35:52 +02:00 |
|
|
e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
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 |
|
|
9242ca4584
|
read_integrals works
|
2017-06-08 11:19:35 +02:00 |
|
|
d27d69fbb8
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-06-03 00:09:39 +02:00 |
|
|
d56c998b2a
|
Merge branch 'master' of github.com:pfloos/quantum_package into titou
|
2017-06-02 14:58:06 +02:00 |
|
|
e15fbd2371
|
Almost working
|
2017-06-02 14:56:34 +02:00 |
|
|
840fe12c9d
|
Fixed JM-MRPT2
|
2017-05-31 19:03:49 +02:00 |
|
|
4fe9c8d844
|
Fixed wrong assert
|
2017-05-31 17:50:59 +02:00 |
|
|
0fdd35c934
|
Fixed MP2_wf
|
2017-05-31 02:03:29 +02:00 |
|
scemama
|
7cd0804147
|
Fixed
|
2017-05-27 23:31:05 +02:00 |
|
|
12d7dafa2f
|
Fixed Davdison parallel
|
2017-05-26 14:00:41 +02:00 |
|
|
00d0e39193
|
Fixed CAS_SD parallel
|
2017-05-24 17:28:50 +02:00 |
|
|
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 |
|
|
0ae7dfc224
|
Accelerated OCaml Psi messages
|
2017-05-18 18:53:55 +02:00 |
|
|
ce623221cd
|
Reduced stask size
|
2017-05-18 15:05:36 +02:00 |
|