Thomas Applencourt
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318eb9bdae
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Merge pull request #241 from kgasperich/patch-4
alpha/beta correction
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2018-06-12 15:39:37 -05:00 |
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Kevin Gasperich
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eb8176ee18
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alpha -> beta
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2018-06-12 13:11:57 -05:00 |
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Thomas Applencourt
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9d6c22e261
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Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
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2018-06-12 11:39:00 -05:00 |
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M. Chandler Bennett
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f3f3046563
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Correcting spin-multiplicity
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2018-06-12 09:30:37 -04:00 |
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Thomas Applencourt
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8584fde05d
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Merge pull request #239 from kgasperich/patch-3
change dimension of diagonal_Fock_matrix_mo
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2018-06-11 18:38:00 -05:00 |
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Thomas Applencourt
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a9d16778cb
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Merge pull request #238 from kgasperich/patch-2
change 1->2 for beta electron part of cas bitmask
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2018-06-11 18:37:29 -05:00 |
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Kevin Gasperich
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ebcd925114
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change dimension of diagonal_Fock_matrix_mo
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2018-06-11 17:55:20 -05:00 |
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be07768026
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EZFIO and resultsFile moved to GitLab
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2018-06-07 10:02:25 +02:00 |
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Kevin Gasperich
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1eb1e49b60
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change 1->2 for beta electron part of cas bitmask
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2018-05-22 15:37:59 -05:00 |
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Kevin Gasperich
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bfb0c8732c
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corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
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2018-05-22 20:51:43 +02:00 |
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Kevin Gasperich
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156c797ec9
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fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-17 18:25:34 +02:00 |
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Thomas Applencourt
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850c438956
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Change the url for GMP. The officiel website is down sometime
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2018-05-09 17:17:12 -05:00 |
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91eb591572
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Changes for OCaml zmq-5.0
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2018-05-09 12:22:54 +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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596cb71894
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Fixed reading MOs
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2018-05-07 23:49:46 +02:00 |
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de60a016c8
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Delete tree_dependency.png
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2018-05-07 23:44:58 +02:00 |
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Thomas Applencourt
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548aa4f2fb
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Update README.md
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2018-05-07 16:37:07 -05:00 |
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Anthony Scemama
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ca3b0e9825
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Trying to fix jbuilder bug in OCaml installation
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2018-03-07 19:45:52 +01:00 |
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Thomas Applencourt
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60a55b1215
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Add a symlink lib64->lib (#231)
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2018-02-16 21:57:20 +01:00 |
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Anthony Scemama
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61e65babd3
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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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Anthony Scemama
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2d8b0089f3
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Fixes #223 (#226)
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2018-01-13 18:43:34 +01:00 |
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Thomas Applencourt
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b903b9905b
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Merge pull request #224 from scemama/master
Fixes #223
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2018-01-12 16:35:12 -06:00 |
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d31cca38df
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Fixes #223
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2018-01-12 21:42:37 +01:00 |
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Thomas Applencourt
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df3963d1f4
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Merge pull request #222 from scemama/master
Bug fixes
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2018-01-10 14:20:24 -06:00 |
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2550047bb2
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Fixed mrcc stoch
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2018-01-10 19:30:02 +01:00 |
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30235b45a1
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-01-10 19:11:08 +01:00 |
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
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09ec85f5e9
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SCF
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2018-01-10 16:54:12 +01:00 |
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a1415feab7
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Bug H_Core guess
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2018-01-09 17:34:15 +01:00 |
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5e54333e0f
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2018-01-08 18:27:36 +01:00 |
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9d1ab2848d
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Fixed linear-dep threshold
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2018-01-08 18:26:51 +01:00 |
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Anthony Scemama
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41b774c064
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Distributed davidson may have a bug...
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2018-01-08 13:41:16 +01:00 |
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a68f3bb909
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Fixed travis
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2018-01-05 18:15:34 +01:00 |
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79f6285472
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Fixed nuclei.irp.f
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2018-01-05 14:39:19 +00:00 |
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
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ddc2dd44e9
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Switched back to old 4-idx
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2018-01-05 15:32:32 +01:00 |
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792288600d
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Minor changes
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2018-01-05 15:31:08 +01:00 |
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ee8d6db3c1
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Correct end of line in basis file
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2017-12-29 16:06:35 +01:00 |
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49d85cf27c
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State-average weights and Zsh fix
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2017-12-21 22:59:27 +01:00 |
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Thomas Applencourt
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cfe0d25d03
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Merge pull request #220 from scemama/master
Avoid using Core v0.10.0 and stick to v0.9.1
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2017-12-20 18:10:08 -06:00 |
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Anthony Scemama
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37c07671da
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Fix broken QMCPack pseudo (#219) (#59)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
* Fixed QMCPack pseudo bug
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2017-12-21 00:40:30 +01:00 |
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4a04e769c5
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pin old core library
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2017-12-20 18:02:55 +01:00 |
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Anthony Scemama
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279c225f3b
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Fix broken QMCPack pseudo (#219)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
* Fixed QMCPack pseudo bug
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2017-12-19 23:14:03 +01:00 |
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417e6d2027
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2017-12-19 22:21:34 +01:00 |
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e8df53857a
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Fixed QMCPack pseudo bug
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2017-12-19 22:19:29 +01:00 |
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Anthony Scemama
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e70bf2800e
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Multi-state in qmcpack (#218)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
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2017-12-19 18:33:34 +01:00 |
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65dbaf64c2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
data/list_element.txt
plugins/Symmetry/aos.irp.f
plugins/Symmetry/find_sym.irp.f
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2017-12-19 18:32:31 +01:00 |
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c4a2b1f9a0
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Removed useless file
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2017-12-19 18:28:53 +01:00 |
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f838765834
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Multi-state modification for qmcpack
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2017-12-19 18:27:39 +01:00 |
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Anthony Scemama
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7ebc2ac896
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Fixed last merge (#217)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
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2017-12-19 13:48:21 +01:00 |
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