Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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0e4b6c0b53
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Minor change
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2016-02-23 09:21:29 +01:00 |
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Emmanuel Giner
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518520d619
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Changes in FOBOCI
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2016-02-19 17:32:35 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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Thomas Applencourt
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5bad973ba6
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Don't remove python executable when make clean
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2016-02-15 08:15:43 +01:00 |
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Lorenzo Tenti
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6d30dabc8b
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Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
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2016-02-12 12:27:13 +01:00 |
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9d3900c7ee
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qp_module is now case insensitive
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2016-01-27 17:15:57 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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TApplencourt
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b1190ec106
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Beter convert qmcpack
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2016-01-15 16:27:02 +01:00 |
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TApplencourt
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7be215fb43
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Add qmcpack pack converter
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2016-01-15 15:19:40 +01:00 |
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TApplencourt
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377831ff6f
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Add qmcpack pack converter
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2016-01-15 11:52:32 +01:00 |
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TApplencourt
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6f0fb8dad0
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Working with the new emsl
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2016-01-15 10:26:42 +01:00 |
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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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adc95a3678
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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
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2016-01-04 10:18:09 +01:00 |
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Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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TApplencourt
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229b7c5bb2
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Fix travis
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2015-12-14 08:14:06 +01:00 |
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TApplencourt
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c02a7ca735
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Fix travil
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2015-12-14 08:13:16 +01:00 |
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72925c9857
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touch only if executable
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2015-12-08 15:03:56 +01:00 |
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e27a7ccec1
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touch only if executable
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2015-12-08 12:23:03 +01:00 |
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665638ebc0
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configure OK with ZeroMQ
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2015-12-01 12:34:24 +01:00 |
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8b664eb8f3
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qp_install_module creates a default main and installs
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2015-11-27 09:02:20 +01:00 |
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c6dd986ad2
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ZeroMQ installation OK
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2015-11-25 13:57:40 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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ccf7f5a741
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Corrected bug with multiple basis sets
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2015-11-22 15:18:51 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
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9b03a9d2c7
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Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
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2015-11-20 01:11:19 +01:00 |
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Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +01:00 |
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27eb074c26
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Removed git --local in is_master_repository.py
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2015-11-13 09:36:04 +01:00 |
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e04a426051
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Removed print
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2015-11-08 21:43:32 +01:00 |
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60a13efccd
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Shells in README
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2015-11-08 21:37:50 +01:00 |
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640170a8b6
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Fixes issue #100 : README conflicts
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2015-11-07 11:26:07 +01:00 |
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ca780fa6bd
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
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2015-11-07 01:38:20 +01:00 |
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
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2015-11-07 01:21:54 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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TApplencourt
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210651eaca
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English
|
2015-10-08 13:16:09 +02:00 |
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TApplencourt
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098b796f4a
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Fix conflic
|
2015-10-08 13:10:52 +02:00 |
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