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631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
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|
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c44a660a97
|
Fixed pseudo in gamess file
|
2017-07-24 16:26:01 +02:00 |
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872ce460ab
|
Added support for GPI2
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2017-07-21 03:34:07 +02:00 |
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|
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bbb2c925b8
|
Typo
|
2017-07-11 07:18:59 +02:00 |
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14158742bf
|
Review
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2017-06-19 09:42:52 +02:00 |
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|
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e986a3cd44
|
Introduced mo_class in EZFIO
|
2017-06-13 12:20:55 +02:00 |
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|
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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 |
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|
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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
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34ae353740
|
Merge pull request #186 from eginer/master
merge with main branch
|
2017-04-17 12:40:12 +02:00 |
|
Emmanuel Giner
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03c50ebd2f
|
merged with toto
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2017-04-13 16:27:08 +02:00 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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51cff0d890
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Truncate wave function with -ndet flag of qp_edit
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2017-04-12 13:15:44 +02:00 |
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4715857b07
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Pseudo is read from resultsFile
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2017-04-11 16:47:16 +02:00 |
|
Thomas Applencourt
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a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
2017-04-05 12:07:23 -05:00 |
|
Emmanuel Giner
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f188250b24
|
merged files
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2017-03-20 16:34:57 +01:00 |
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Thomas Applencourt
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b725005c43
|
Remove irpf90.make in dependency
|
2017-01-26 07:59:28 -06:00 |
|
Thomas Applencourt
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6185049a20
|
Merge branch 'master' into master
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2017-01-19 16:10:32 -06:00 |
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Thomas Applencourt
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f69d458ab6
|
Update module_handler.py
|
2017-01-19 16:03:57 -06:00 |
|
Emmanuel Giner
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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 |
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af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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c2ccbad730
|
Repaired broken tests
|
2016-10-06 17:00:20 +02:00 |
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c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
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a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
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18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
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9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
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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 |
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|
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28cac78c05
|
Removed critical regions
|
2016-06-06 11:23:04 +02:00 |
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f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
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c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
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3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
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|
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fbd2b11fc9
|
Introduce PT2 by generator in ZMQ
|
2016-05-29 23:24:18 +02:00 |
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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 |
|
|
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330de7b32f
|
H with pseudo doesnt segfault
|
2016-05-10 18:38:54 +02:00 |
|
|
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078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
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0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
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5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
|
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eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
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a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
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27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
|
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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 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Thomas Applencourt
|
5bad973ba6
|
Don't remove python executable when make clean
|
2016-02-15 08:15:43 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
|
|
9d3900c7ee
|
qp_module is now case insensitive
|
2016-01-27 17:15:57 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
TApplencourt
|
b1190ec106
|
Beter convert qmcpack
|
2016-01-15 16:27:02 +01:00 |
|
TApplencourt
|
7be215fb43
|
Add qmcpack pack converter
|
2016-01-15 15:19:40 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
TApplencourt
|
6f0fb8dad0
|
Working with the new emsl
|
2016-01-15 10:26:42 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
|
|
adc95a3678
|
Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
|
2016-01-04 10:18:09 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
TApplencourt
|
229b7c5bb2
|
Fix travis
|
2015-12-14 08:14:06 +01:00 |
|
TApplencourt
|
c02a7ca735
|
Fix travil
|
2015-12-14 08:13:16 +01:00 |
|
|
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72925c9857
|
touch only if executable
|
2015-12-08 15:03:56 +01:00 |
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|
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e27a7ccec1
|
touch only if executable
|
2015-12-08 12:23:03 +01:00 |
|
|
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665638ebc0
|
configure OK with ZeroMQ
|
2015-12-01 12:34:24 +01:00 |
|
|
|
8b664eb8f3
|
qp_install_module creates a default main and installs
|
2015-11-27 09:02:20 +01:00 |
|
|
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c6dd986ad2
|
ZeroMQ installation OK
|
2015-11-25 13:57:40 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
ccf7f5a741
|
Corrected bug with multiple basis sets
|
2015-11-22 15:18:51 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
27eb074c26
|
Removed git --local in is_master_repository.py
|
2015-11-13 09:36:04 +01:00 |
|
|
|
e04a426051
|
Removed print
|
2015-11-08 21:43:32 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
640170a8b6
|
Fixes issue #100 : README conflicts
|
2015-11-07 11:26:07 +01:00 |
|
