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08c2a46f44
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Fix travis
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2018-02-08 23:05:17 +01:00 |
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8e689236be
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Forgot files
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2018-02-08 22:22:21 +01:00 |
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e44c040434
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Fixed travis
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2018-02-08 22:16:58 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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eeaad3a3b5
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-02-05 14:47:31 +01:00 |
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cee0b40463
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Fixed qp_edit
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2018-01-22 01:46:46 +01:00 |
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Anthony Scemama
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d305f14c6e
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Fixes #223 (#226) (#61)
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2018-01-22 01:22:50 +01:00 |
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35708de944
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Upgrade to OCaml 4.06 and Core 0.10
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2018-01-22 01:20:06 +01:00 |
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02161df6d0
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Fixes #223
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2018-01-13 18:15:12 +01:00 |
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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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5d0dbb304a
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Memo
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2018-01-11 10:08:11 +01:00 |
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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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d031148512
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Fix MPI
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2017-12-19 11:54:20 +01:00 |
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
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ac37a499d3
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Removed debug print
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2017-12-19 10:07:13 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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Thomas Applencourt
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eac2c81f98
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Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
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2017-12-18 13:08:48 -06:00 |
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333b4b1b07
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Fixed MRCEPA
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2017-12-18 18:40:49 +01:00 |
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7fe2ff4605
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2017-12-18 18:37:04 +01:00 |
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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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87b0257dbe
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Fixed EZFIO
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2017-12-18 11:50:10 +01:00 |
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9196d3064e
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Removed ZMQ in 4idx (temporary)
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2017-12-18 11:26:38 +01:00 |
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cf28b687e0
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Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +01:00 |
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