Lorenzo Tenti
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045d116bd3
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
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2016-03-14 17:49:10 +01:00 |
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Lorenzo Tenti
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34dce5e161
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Now print_mo works with the new version of Molden, loc_cele fixed.
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2016-03-14 17:32:20 +01:00 |
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Thomas Applencourt
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fbcddd5b62
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Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
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2016-03-10 08:40:20 +01:00 |
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Anthony Scemama
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66ce404ca4
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Merge pull request #155 from scemama/master
Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:25:57 +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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TApplencourt
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92094534e2
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Fix qmc pack converter
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2016-03-07 10:51:11 +01:00 |
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Thomas Applencourt
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7c0c3e0391
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Merge pull request #153 from scemama/master
Fixed #152 and corrected qp_edit bug
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2016-03-04 13:57:19 +01:00 |
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e1707d4313
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Merge branch 'master' into develop
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2016-03-04 12:19:51 +01:00 |
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58cfe027d4
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Merge branch 'LCPQ-master'
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2016-03-04 12:14:09 +01:00 |
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46e7005e7b
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Fixed #152
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2016-03-04 12:11:38 +01:00 |
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5dd55ffab9
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Corrected bug in qp_edit determinants
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2016-03-04 11:58:22 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
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Merge pull request #149 from scemama/master
Distributed PT2
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2016-03-04 11:56:02 +01:00 |
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TApplencourt
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54a001743b
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qmcpack Transform +/- -> 10
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2016-03-01 15:42:16 +01:00 |
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TApplencourt
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590b0d6edb
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Fix qmcpack convert
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2016-02-29 11:26:33 +01:00 |
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Thomas Applencourt
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3f38c8a81c
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It seem the Second 64 is always 0 in psi_det
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2016-02-26 17:07:36 +01:00 |
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Thomas Applencourt
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fa2499bc4e
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Z are now Z effectif in block.
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2016-02-26 14:17:05 +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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b019cd04f0
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Only 10k determinants max in qp_edit
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2016-02-22 23:33:30 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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d49dcb7d8f
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Terminating ZMQ context when parallel calculation is finished
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2016-02-22 19:41:41 +01:00 |
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f71fa7ff6b
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Reduced memory in qp_edit
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2016-02-19 23:53:23 +01:00 |
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32208d35f9
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Using streams in determinants
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2016-02-19 23:46:16 +01:00 |
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e4043cda0d
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Accelerated qp_edit with large multi-determinant wave functions
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2016-02-19 22:16:17 +01:00 |
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21143afb4f
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Fixed #140
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2016-02-19 19:04:03 +01:00 |
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d4357a0042
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Removed qp_edit.ml from repository
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2016-02-19 18:46:46 +01:00 |
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9cb9139537
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Remove dead code
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2016-02-19 15:07:38 +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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Anthony Scemama
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e5c668deef
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Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
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2016-02-18 18:06:39 +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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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
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2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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286ca3b61c
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corrected problem in cas_s_selected because of the connected_to_ref_by_mono
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2016-02-17 17:18:48 +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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cc71d6f83d
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Added OVB_effective_Hamiltonian
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2016-02-17 12:22:45 +01:00 |
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Thomas Applencourt
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6b8ef16d0a
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Merge pull request #146 from eginer/master
add the OVB analysis and the mulliken and hyperfine coupling constants
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2016-02-17 12:12:33 +01:00 |
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Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +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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0b60c76656
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Merge pull request #145 from eginer/master
Added the diagonalize_s2 option
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2016-02-16 18:07:15 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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Emmanuel Giner
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5720769291
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Merge pull request #144 from eginer/master
added tests for all_1h_1p
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2016-02-16 13:07:45 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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Emmanuel Giner
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edd98629d8
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Merge pull request #143 from eginer/master
Added H_apply.irp.f in All_singles
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2016-02-16 12:00:08 +01:00 |
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Emmanuel Giner
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23c90a2572
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Merge pull request #142 from eginer/master
added the All_singles module
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2016-02-16 11:38:20 +01:00 |
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Emmanuel Giner
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843a9b3b88
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Added H_apply.irp.f in All_singles
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2016-02-16 11:26:24 +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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Thomas Applencourt
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acb8c1a225
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Update README.md
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2016-02-12 13:48:43 +01:00 |
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Thomas Applencourt
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023ff8cefb
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Merge pull request #141 from lorenzotenti/master
Added the Orbital Entanglement plugin
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2016-02-12 13:43:19 +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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Thomas Applencourt
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3d12ee82da
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Merge pull request #137 from TApplencourt/master
Corected script qmcpack
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2016-02-08 14:43:13 +01:00 |
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