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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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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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c83dc311b1
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Fix compiling with gfortran
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2017-12-18 10:19:23 +01:00 |
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Anthony Scemama
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0cf6d6c682
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Merge LCPQ (#58)
* Should fix #215
* Fix path
You should never modify the repo directly...
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2017-12-18 09:35:14 +01:00 |
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Anthony Scemama
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87e00d415b
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mrcc_zmq updated for recent changes (#57)
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2017-12-18 09:34:06 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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816e70a683
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Added symmetry detection
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2017-12-14 19:03:51 +01:00 |
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af229e7028
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Load balancing in 4idx
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2017-12-14 14:04:21 +01:00 |
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31b3b7dd79
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Fixed 4 idx
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2017-12-12 22:56:09 +01:00 |
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2ede44f483
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Genius amazing parallelism
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2017-12-12 16:56:14 +01:00 |
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
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174496c523
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-12 15:28:52 +01:00 |
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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61d1a2b551
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Fixed old FCI:
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2017-12-08 17:07:28 +01:00 |
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660e87bb30
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Fixed one-body DM
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2017-12-08 17:02:26 +01:00 |
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