|
1e2255ac88
|
Fixed tests
|
2018-12-19 14:33:42 +01:00 |
|
|
673f44080c
|
Need
|
2018-12-18 18:19:43 +01:00 |
|
|
3b8f0c3338
|
Added @eginer's becke_numerical_grid
|
2018-12-18 18:14:17 +01:00 |
|
|
4b21b8cd0e
|
Fixed tests
|
2018-12-18 17:30:16 +01:00 |
|
|
536ac314b1
|
Documentation
|
2018-12-18 17:13:54 +01:00 |
|
|
cea7813857
|
Added files
|
2018-12-18 17:06:21 +01:00 |
|
|
3194178dd2
|
Removed uppercases in filenames
|
2018-12-18 16:52:15 +01:00 |
|
|
ba839928db
|
Renaming in lowercase
|
2018-12-18 16:11:25 +01:00 |
|
|
67e71e5931
|
Removed dead code
|
2018-12-18 15:45:40 +01:00 |
|
|
988d99a242
|
Fixed QP_MAXMEM
|
2018-12-14 10:50:30 +01:00 |
|
|
d9fbf39038
|
Bug in IRPF90 when program is in a comment
|
2018-12-14 09:41:36 +01:00 |
|
|
fe33840e18
|
Forgot memory.irp.f
|
2018-12-14 09:37:28 +01:00 |
|
|
5edb9bc087
|
Check memory in Davidson
|
2018-12-13 17:11:07 +01:00 |
|
|
c70cd43bcc
|
Check memory in Davidson
|
2018-12-13 17:05:03 +01:00 |
|
|
8eed3cc30f
|
Check memory
|
2018-12-13 16:54:28 +01:00 |
|
|
1838a3160e
|
Introduced remove_duplicates again
|
2018-12-01 01:18:00 +01:00 |
|
|
ee35e7f619
|
Removed test
|
2018-12-01 00:58:34 +01:00 |
|
|
34ba5d4fd4
|
Fixed Segfault
|
2018-12-01 00:55:39 +01:00 |
|
|
b9d7611af4
|
Expected s2
|
2018-11-30 19:04:57 +01:00 |
|
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21d05dc9eb
|
Minor change
|
2018-11-30 09:52:36 +01:00 |
|
|
06da1680a3
|
Better S2 selection
|
2018-11-28 23:47:43 +01:00 |
|
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82bcffa364
|
Fixed non-converging davidson
|
2018-11-28 22:35:00 +01:00 |
|
|
8ee025602e
|
Limit number of selected dets
|
2018-11-28 16:50:16 +01:00 |
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8f294a6b80
|
More verbose ZMQ errors
|
2018-11-28 11:03:10 +01:00 |
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b6adf449a4
|
gitignore
|
2018-11-28 09:50:39 +01:00 |
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05aee6b8a8
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Merge branch 'master' of github.com:scemama/quantum_package
|
2018-11-28 09:36:38 +01:00 |
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abcf5e0c4f
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Merge branch 'master' of github.com:scemama/quantum_package
|
2018-11-28 09:37:33 +01:00 |
|
|
8186c4d93f
|
gitignore
|
2018-11-28 09:37:27 +01:00 |
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b280940974
|
Updated davidson
|
2018-11-27 14:01:06 +01:00 |
|
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1f0dcab9b7
|
s2_eig
|
2018-11-27 00:17:53 +01:00 |
|
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d7f7b8ca52
|
Modified qp_export_as_tgz
|
2018-11-26 23:05:14 +01:00 |
|
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2929828ae3
|
Working on doc
|
2018-11-26 13:45:32 +01:00 |
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b8d97dc5a5
|
Working on doc
|
2018-11-23 18:01:22 +01:00 |
|
|
1ac2423571
|
Working on doc
|
2018-11-23 17:00:51 +01:00 |
|
|
e251c2f147
|
Fixed SOP
|
2018-11-22 01:18:17 +01:00 |
|
|
c78fde9523
|
Fixed SOP
|
2018-11-21 23:34:17 +01:00 |
|
|
a77093577e
|
Introduced SOP-PT
|
2018-11-21 22:54:05 +01:00 |
|
|
63aa16cc53
|
Fixed qp_run PT2
|
2018-11-21 21:01:28 +01:00 |
|
|
ec35981925
|
Better det search key
|
2018-11-21 15:41:53 +01:00 |
|
|
ec5b3a6863
|
Accelerated remove_duplicates_in_psi_det
|
2018-11-21 15:06:14 +01:00 |
|
|
638af5195d
|
working on remove_duplicates
|
2018-11-21 14:33:43 +01:00 |
|
|
cb4d11e379
|
Trying to fix s2
|
2018-11-21 13:05:54 +01:00 |
|
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1581ccf70a
|
Changed default for distributed_davidson
|
2018-11-21 12:58:20 +01:00 |
|
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57f2a5597a
|
Using rPT2 for extrapolation
|
2018-11-21 12:33:17 +01:00 |
|
|
de90c8cec6
|
Revert "Removed many WF reads"
This reverts commit 5e9cbd49ad .
|
2018-11-21 10:39:25 +01:00 |
|
|
5e9cbd49ad
|
Removed many WF reads
|
2018-11-21 10:38:55 +01:00 |
|
|
f7dbd8702e
|
Accelerated algorithm for S2
|
2018-11-21 10:26:23 +01:00 |
|
|
a8d6f9946b
|
Fixed travis
|
2018-11-20 16:01:08 +01:00 |
|
|
8da4aeefa1
|
Adjust /proc/*/oom_adj
|
2018-11-20 14:38:13 +01:00 |
|
Anthony Scemama
|
8f89e3d239
|
Nocurl (#75)
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
|
2018-11-20 11:33:07 +01:00 |
|
|
437c9b53fb
|
Accelerated S2
|
2018-11-20 02:25:16 +01:00 |
|
|
145a8df810
|
Fixed N_stated_diag_local bug
|
2018-11-06 22:42:37 +01:00 |
|
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c7aa11c14c
|
CITATION.cff
|
2018-11-05 16:44:51 +01:00 |
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1956469e59
|
HF convergence
|
2018-10-30 18:14:22 +01:00 |
|
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b40e50a4a5
|
Merge olympe:~/quantum_package
|
2018-10-30 18:13:46 +01:00 |
|
|
fb99b890b1
|
Cleaning
|
2018-10-30 17:35:37 +01:00 |
|
|
e2ea95bd04
|
Added MRPT_Utils
|
2018-10-30 17:12:27 +01:00 |
|
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f313e5b740
|
Improved HF convergence
|
2018-10-30 16:00:33 +01:00 |
|
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69fa4dcbaa
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-10-30 15:54:09 +01:00 |
|
|
7487bf8bf2
|
Fixed travis
|
2018-10-30 10:02:06 +01:00 |
|
|
30ee8c1ba3
|
print
|
2018-10-29 18:48:34 +01:00 |
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3730372ed9
|
Changed default in level shift
|
2018-10-29 18:38:09 +01:00 |
|
|
cd943448a5
|
Bug in variance
|
2018-10-29 18:20:19 +01:00 |
|
|
a24db77952
|
Bug in variance/norm
|
2018-10-29 18:00:45 +01:00 |
|
|
955f2b0b02
|
Changed default for level shift
|
2018-10-29 17:53:56 +01:00 |
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|
0a7b363c7d
|
Print
|
2018-10-29 16:38:32 +01:00 |
|
|
8274044a7c
|
Check for duplicates in parallel
|
2018-10-29 16:12:37 +01:00 |
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9a70059a11
|
Added variance and norm of PT
|
2018-10-29 14:35:29 +01:00 |
|
|
fec8deb8e8
|
Forgot NEED in Tools
|
2018-10-24 12:23:12 +02:00 |
|
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8983614ed0
|
Fixed travis
|
2018-10-23 22:46:05 +02:00 |
|
|
bf0a68e9b1
|
Fixed travis
|
2018-10-19 17:43:12 +02:00 |
|
|
ff37982d15
|
A lot of cleaning
|
2018-10-19 17:08:38 +02:00 |
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5b6067ea2f
|
Cleaning plugins
|
2018-10-19 11:32:58 +02:00 |
|
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1e0597dfee
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Fixed masks in MRCC
|
2018-10-17 20:06:39 +02:00 |
|
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a289df5503
|
Updated OCaml
|
2018-10-17 19:27:58 +02:00 |
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bfa9fa8637
|
Cleaned one-electron integrals
|
2018-10-17 18:51:41 +02:00 |
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75790e6972
|
Fixed ao_overlap ezfio problem
|
2018-10-17 16:16:05 +02:00 |
|
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6566529ec4
|
1e integrals in EZFIO
|
2018-10-17 15:56:55 +02:00 |
|
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fc01113383
|
Fixed quicksort openmp
|
2018-10-15 14:49:08 +02:00 |
|
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b3d17a6479
|
Fixed quicksort openmp
|
2018-10-15 12:16:21 +02:00 |
|
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22b9eb4fb9
|
Fixed bug related to ncache
|
2018-10-15 11:33:10 +02:00 |
|
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665ece19e5
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-15 11:20:27 +02:00 |
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3a23f4933e
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FCIdump module updated from @eginer
|
2018-10-15 11:18:45 +02:00 |
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a016472d46
|
MonteCarlo in parallel
|
2018-10-13 00:17:45 +02:00 |
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74858cb943
|
Added initiator tasks
|
2018-10-12 12:15:37 +02:00 |
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8d5625b55d
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Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-10-05 23:05:04 +02:00 |
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fadb96856d
|
Retry with zmq_abort
|
2018-10-05 22:44:15 +02:00 |
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2a54a2e449
|
Improved sort
|
2018-10-05 10:15:53 +02:00 |
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b1473c57c0
|
Fix travis
|
2018-10-04 16:13:16 +02:00 |
|
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71264bb8fe
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 16:12:33 +02:00 |
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62f60d049b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 13:49:40 +02:00 |
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40149c7daf
|
Improved parallel scaling of Davidson
|
2018-10-04 13:17:43 +02:00 |
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600512300c
|
Improved parallel scaling of Davidson
|
2018-10-04 01:35:24 +02:00 |
|
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152ba01c17
|
Optimized Davidson
|
2018-10-04 00:29:30 +02:00 |
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c688c057a8
|
Better scaling of Davidson
|
2018-10-03 22:44:26 +02:00 |
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0a075913c1
|
openmp guided
|
2018-10-03 13:43:42 +02:00 |
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b6bcff1ba2
|
Accelerated selection
|
2018-10-02 21:58:30 +02:00 |
|
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271b004cfb
|
Fixed parallel SBK
|
2018-10-02 14:50:37 +02:00 |
|
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8e74682fc5
|
changed default PT2 error
|
2018-09-29 01:34:28 +02:00 |
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|
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
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2018-09-06 15:19:51 +02:00 |
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74e559c85a
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Fixed full_ijkl_bitmask
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2018-08-07 18:02:58 +02:00 |
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6caf7a2353
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Truncate CISD coefs to 1.e-12
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2018-07-30 19:27:41 +02:00 |
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92b9515f24
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Removed traceback
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2018-07-27 11:48:50 +02:00 |
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93f1f74108
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Removed traceback
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2018-07-27 11:38:34 +02:00 |
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eede4e24d3
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Fixed ijkl bitmask
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2018-07-26 11:31:36 +02:00 |
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257d7004aa
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OpenMP in save_MRCC_wf
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2018-07-25 01:13:04 +02:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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1453c46700
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Fixed PT2 in FCI_ZMQ
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2018-07-03 15:42:52 +02:00 |
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e68bd1f98a
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Added 1/c0^2 weight in selection
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2018-07-03 15:30:26 +02:00 |
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e89242ce97
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Set HWM to 1
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2018-07-02 13:58:22 +02:00 |
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5627445e6f
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Removed rmcc_zmq from tests
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2018-06-28 10:38:57 +02:00 |
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df5fee1647
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Merge lpqsv26:~/quantum_package
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2018-06-25 14:23:41 +02:00 |
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ca263297bf
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Fixed selection
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2018-06-25 14:18:46 +02:00 |
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7f1099f80f
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Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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Kevin Gasperich
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f9e473d703
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square determinant coefficients (#242)
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2018-06-25 09:34:06 +02:00 |
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968fab8c85
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-06-20 09:18:46 +02:00 |
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0cc458a23f
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Occupation numbers in EZFIO
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2018-06-19 11:14:44 +02:00 |
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28096c2d83
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Merge branch 'garniron-alpha_factory'
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2018-06-18 18:02:34 +02:00 |
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6d05caffd5
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Memory model
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2018-06-08 21:37:08 +02:00 |
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ef92609192
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timeouts
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2018-06-08 02:09:42 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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2e326c33e3
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
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2018-06-07 19:31:15 +02:00 |
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fe53949f63
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Optimized MPI
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2018-06-07 19:26:57 +02:00 |
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261a8f6dfd
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Accelerated integrals
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2018-06-07 16:20:37 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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535a3402d8
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Adjust ntasks with time
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2018-06-06 13:09:30 +02:00 |
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9f127c40a7
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Fixed parallel runs
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2018-06-05 22:32:06 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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