3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
Emmanuel Giner
3580fa39dd
added pot_ao.irp.f
2018-12-24 00:04:09 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
Emmanuel Giner
9dc1408907
minor modifs in README.rst
2018-12-22 14:44:19 +01:00
Emmanuel Giner
070f98e065
added print_wf
2018-12-22 13:28:32 +01:00
Emmanuel Giner
d186d59d40
poule au pot ( #80 )
...
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
* added script_CIPSI_RSH.sh
* rm slave_cipsi
* rm slave_cipsi
* added dft_utils_two_body which works
* added scf_utils
* added slater_rules_mono_bielec.irp.f
* remove integrals_bielec_erf
* hatree_fock is ok with scf_utils
* added kohn_sham_range_separated
* added kohn_sham
* cleaning lengthy variables
* split the erf integrals
* added README.rst in hf and ks
2018-12-21 18:16:18 +01:00
Emmanuel Giner
1b3d4f3514
added README.rst in hf and ks
2018-12-21 16:47:03 +01:00
Emmanuel Giner
fdb6147b0a
merge with toto
2018-12-21 16:36:53 +01:00
8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +01:00
Emmanuel Giner
1f4b5e8746
split the erf integrals
2018-12-21 16:14:28 +01:00
Emmanuel Giner
d6bb9dbe96
cleaning lengthy variables
2018-12-21 14:15:55 +01:00
4abb7c9444
Fixed compilation
2018-12-21 01:51:39 +01:00
d34184d70c
Makefile
2018-12-21 01:27:12 +01:00
f28bc742a8
Fixing travis
2018-12-21 01:12:51 +01:00
Anthony Scemama
dbdaeae65a
Merge with manu ( #79 )
...
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
* added script_CIPSI_RSH.sh
* rm slave_cipsi
* rm slave_cipsi
* added dft_utils_two_body which works
* added scf_utils
* added slater_rules_mono_bielec.irp.f
* remove integrals_bielec_erf
* hatree_fock is ok with scf_utils
* added kohn_sham_range_separated
* added kohn_sham
2018-12-21 00:55:43 +01:00
898c194219
config files
2018-12-21 00:45:50 +01:00
36f69cdb43
Renamed integrals
2018-12-20 16:52:57 +01:00
a4344fc41f
Removed threshold_selectors
2018-12-19 16:03:21 +01:00
d60d65b08b
Fixed QP_MAXMEM
2018-12-19 14:50:34 +01:00
17ec0f5f75
Fixed merge
2018-12-19 14:44:01 +01:00
28bd117554
Merge with @eginer
2018-12-19 14:43:10 +01:00
efc9c449e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-19 14:34:20 +01:00
Anthony Scemama
0142a2402e
Marcon demission! ( #78 )
...
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
2018-12-19 14:34:00 +01:00
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
21d05dc9eb
Minor change
2018-11-30 09:52:36 +01:00
06da1680a3
Better S2 selection
2018-11-28 23:47:43 +01:00
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
8f294a6b80
More verbose ZMQ errors
2018-11-28 11:03:10 +01:00
b6adf449a4
gitignore
2018-11-28 09:50:39 +01:00
05aee6b8a8
Merge branch 'master' of github.com:scemama/quantum_package
2018-11-28 09:36:38 +01:00
abcf5e0c4f
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
b280940974
Updated davidson
2018-11-27 14:01:06 +01:00
1f0dcab9b7
s2_eig
2018-11-27 00:17:53 +01:00
d7f7b8ca52
Modified qp_export_as_tgz
2018-11-26 23:05:14 +01:00
2929828ae3
Working on doc
2018-11-26 13:45:32 +01:00
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
1581ccf70a
Changed default for distributed_davidson
2018-11-21 12:58:20 +01:00
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
c7aa11c14c
CITATION.cff
2018-11-05 16:44:51 +01:00
1956469e59
HF convergence
2018-10-30 18:14:22 +01:00
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
f313e5b740
Improved HF convergence
2018-10-30 16:00:33 +01:00
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
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
0a7b363c7d
Print
2018-10-29 16:38:32 +01:00
8274044a7c
Check for duplicates in parallel
2018-10-29 16:12:37 +01:00
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
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
5b6067ea2f
Cleaning plugins
2018-10-19 11:32:58 +02:00
1e0597dfee
Fixed masks in MRCC
2018-10-17 20:06:39 +02:00
a289df5503
Updated OCaml
2018-10-17 19:27:58 +02:00
bfa9fa8637
Cleaned one-electron integrals
2018-10-17 18:51:41 +02:00
75790e6972
Fixed ao_overlap ezfio problem
2018-10-17 16:16:05 +02:00
6566529ec4
1e integrals in EZFIO
2018-10-17 15:56:55 +02:00
fc01113383
Fixed quicksort openmp
2018-10-15 14:49:08 +02:00
b3d17a6479
Fixed quicksort openmp
2018-10-15 12:16:21 +02:00
22b9eb4fb9
Fixed bug related to ncache
2018-10-15 11:33:10 +02:00
665ece19e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-10-15 11:20:27 +02:00
3a23f4933e
FCIdump module updated from @eginer
2018-10-15 11:18:45 +02:00
a016472d46
MonteCarlo in parallel
2018-10-13 00:17:45 +02:00
74858cb943
Added initiator tasks
2018-10-12 12:15:37 +02:00
8d5625b55d
Merge branch 'master' of https://github.com/scemama/quantum_package
2018-10-05 23:05:04 +02:00
fadb96856d
Retry with zmq_abort
2018-10-05 22:44:15 +02:00
2a54a2e449
Improved sort
2018-10-05 10:15:53 +02:00
b1473c57c0
Fix travis
2018-10-04 16:13:16 +02:00
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