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ff37982d15
|
A lot of cleaning
|
2018-10-19 17:08:38 +02:00 |
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|
5b6067ea2f
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Cleaning plugins
|
2018-10-19 11:32:58 +02:00 |
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|
996bb68684
|
Conlict with python decorator package
|
2018-10-18 11:16:52 +02:00 |
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|
bfa9fa8637
|
Cleaned one-electron integrals
|
2018-10-17 18:51:41 +02:00 |
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665ece19e5
|
Merge branch 'master' of github.com:scemama/quantum_package
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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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09c0de9054
|
Parallelism and static
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2018-10-10 10:28:05 +02:00 |
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|
f8bda54c75
|
Fixed MPI
|
2018-09-09 12:20:33 +02:00 |
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5753d340c8
|
Restored convert_to_cartesian in resultsFile
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2018-07-03 16:22:07 +02:00 |
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5a9b3a3f51
|
Fixed GAMESS interface
|
2018-07-03 15:37:05 +02:00 |
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1f8e09e93f
|
FIxed GAMESS interface
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2018-07-03 14:46:02 +02:00 |
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a10f439468
|
Fixed pseudos with GAMESS interface
|
2018-07-02 18:29:16 +02:00 |
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7f1099f80f
|
Merge branch 'LCPQ-master'
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2018-06-25 12:41:22 +02:00 |
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7be923f801
|
Davidson N_states_diag incrementing
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2018-05-30 13:46:48 +02:00 |
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de1791f9d6
|
Find_pi_space updated
|
2018-05-25 14:47:05 +02:00 |
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dbe2e997f9
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qp_set_frozen_core is deactivated with pseudos
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2018-05-25 14:18:53 +02:00 |
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7e0c5b609f
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Python2
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2018-05-15 11:06:16 +02:00 |
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1311fd72bd
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Changes for OCaml zmq-5.0
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2018-05-09 11:31:32 +02:00 |
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db72510ce4
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Python2
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2018-05-02 19:52:23 +02:00 |
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600c82c021
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python2
|
2018-04-30 18:43:32 +02:00 |
|
Anthony Scemama
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61e65babd3
|
Fix for #227 (#228)
* Fixes #223
* Upgrade to OCaml 4.06 and Core 0.10
* Fixes #223 (#226) (#61)
* Fixed qp_edit
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2018-01-22 02:45:17 +01:00 |
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cee0b40463
|
Fixed qp_edit
|
2018-01-22 01:46:46 +01:00 |
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35708de944
|
Upgrade to OCaml 4.06 and Core 0.10
|
2018-01-22 01:20:06 +01:00 |
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b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
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28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
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407abf5d77
|
Added character tables
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2017-12-15 19:24:18 +01:00 |
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2472e63bd5
|
Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
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1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
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db87e1d3c4
|
Removed GPI2
|
2017-11-27 12:05:51 +01:00 |
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e111130454
|
MPI broadcast works
|
2017-11-23 12:17:47 +01:00 |
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c63d4255d7
|
Added exrtapolation
|
2017-11-21 15:40:04 +01:00 |
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026383b429
|
Fixed symlinks
|
2017-10-09 09:46:46 +02:00 |
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08460ab6a4
|
Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-26 17:33:13 +02:00 |
|
|
f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
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54c4a6ed7b
|
Typos
|
2017-09-01 14:42:54 +02:00 |
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f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
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|
3764b2b45d
|
Strating to remove Core
|
2017-08-18 19:43:52 +02:00 |
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|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
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c44a660a97
|
Fixed pseudo in gamess file
|
2017-07-24 16:26:01 +02:00 |
|
|
872ce460ab
|
Added support for GPI2
|
2017-07-21 03:34:07 +02:00 |
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|
bbb2c925b8
|
Typo
|
2017-07-11 07:18:59 +02:00 |
|
|
14158742bf
|
Review
|
2017-06-19 09:42:52 +02:00 |
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e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
|
|
20e7a23ef7
|
Fixed pseudos
|
2017-05-24 15:24:51 +02:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
98f3692f4c
|
Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
|
a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
Emmanuel Giner
|
34ae353740
|
Merge pull request #186 from eginer/master
merge with main branch
|
2017-04-17 12:40:12 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
51cff0d890
|
Truncate wave function with -ndet flag of qp_edit
|
2017-04-12 13:15:44 +02:00 |
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|
4715857b07
|
Pseudo is read from resultsFile
|
2017-04-11 16:47:16 +02:00 |
|
Thomas Applencourt
|
a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
2017-04-05 12:07:23 -05:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Thomas Applencourt
|
b725005c43
|
Remove irpf90.make in dependency
|
2017-01-26 07:59:28 -06:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Thomas Applencourt
|
f69d458ab6
|
Update module_handler.py
|
2017-01-19 16:03:57 -06:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Thomas Applencourt
|
16f43222f2
|
Update qp_convert_output_to_ezfio.py
|
2016-11-17 10:47:43 -06:00 |
|
Thomas Applencourt
|
2dc3eea92b
|
Update qp_convert_output_to_ezfio.py
|
2016-11-17 10:32:36 -06:00 |
|
TApplencourt
|
90418ec728
|
Working pseudo
|
2016-11-08 15:29:35 -06:00 |
|
TApplencourt
|
be6cef694c
|
Add pseudo to qp_convert
|
2016-11-08 11:40:55 -06:00 |
|
|
af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
|
c2ccbad730
|
Repaired broken tests
|
2016-10-06 17:00:20 +02:00 |
|
|
c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
|
|
a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Emmanuel Giner
|
6ebeae0a10
|
MRPT2 new with separated classes
|
2016-08-30 18:10:44 +02:00 |
|
|
42a5b96b0d
|
Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
|
28cac78c05
|
Removed critical regions
|
2016-06-06 11:23:04 +02:00 |
|
|
f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
|
|
c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
|
3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
|
|
fbd2b11fc9
|
Introduce PT2 by generator in ZMQ
|
2016-05-29 23:24:18 +02:00 |
|
|
67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
|
|
330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
|
|
078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
|
eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
|
27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
TApplencourt
|
b521a8d015
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2016-03-07 20:35:56 +01:00 |
|
TApplencourt
|
eec846e127
|
Fix libint integral
|
2016-03-07 20:35:38 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
|
0e4b6c0b53
|
Minor change
|
2016-02-23 09:21:29 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +01:00 |
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|