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0c9d9b50dd
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Move do_pseudo
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2015-05-11 15:50:39 +02:00 |
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71a43d2ed1
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Split Vloc/Vnon_loc
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2015-05-11 15:33:08 +02:00 |
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e34c22adc2
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Merge branch 'TApplencourt-master'
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2015-05-11 15:06:23 +02:00 |
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e82be2bcd9
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Reset pot_ao_ints.f
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2015-05-11 15:06:22 +02:00 |
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4d82bd5fe8
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Split pseudo in local/non-local
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2015-05-11 14:54:43 +02:00 |
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Thomas Applencourt
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78bbef97fc
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Add missing file
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2015-05-11 14:45:37 +02:00 |
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Thomas Applencourt
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4a45182ff7
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Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
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2015-05-11 14:40:55 +02:00 |
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Anthony Scemama
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e9903c4bf2
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Merge pull request #9 from LCPQ/master
Merge Pseudos
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2015-05-11 11:22:31 +02:00 |
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Anthony Scemama
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97b740cc8a
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Merge pull request #64 from TApplencourt/master
Pseudo! ❤️
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2015-05-11 11:19:55 +02:00 |
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Thomas Applencourt
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02cfbc8a8d
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-05-07 16:22:42 +02:00 |
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Thomas Applencourt
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dd93830594
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Merge pull request #14 from scemama/master
Merger with scemama
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2015-05-07 16:37:46 +02:00 |
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Thomas Applencourt
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8147c04a21
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Remove warning print for convergance
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2015-05-07 15:41:59 +02:00 |
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Thomas Applencourt
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2ec05fd08d
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Remove overflow and 400% acceleration
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2015-05-07 15:30:38 +02:00 |
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0a1ba724aa
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Fixed bugs
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2015-05-06 18:26:36 +02:00 |
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8ee7b87954
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Removed print
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2015-05-06 17:02:59 +02:00 |
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d6ec67e840
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Fixed Full CAS-SD
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2015-05-06 17:01:45 +02:00 |
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bfddb4f9d9
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Added EZFIO.cfg and s2_eig test in diag
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2015-05-06 15:05:08 +02:00 |
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Thomas Applencourt
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9452013782
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More clarity
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2015-05-05 21:01:23 +02:00 |
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Thomas Applencourt
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bd95f3f86e
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Gain a Major 50% in int integral
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2015-05-05 19:58:33 +02:00 |
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Thomas Applencourt
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17155b5ec1
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Optimise a litle the pseudo(10-20%)
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2015-05-05 19:13:32 +02:00 |
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Thomas Applencourt
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92258bb7a3
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Remove test_int useless function
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2015-05-05 16:00:35 +02:00 |
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Thomas Applencourt
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0f26522eed
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Restore unit test
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2015-05-05 15:41:10 +02:00 |
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Thomas Applencourt
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3f33696950
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-05-05 15:40:52 +02:00 |
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Thomas Applencourt
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c1c684b0e7
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>50% acceleration of int.f90
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2015-05-05 15:40:23 +02:00 |
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Thomas Applencourt
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0a7cd1b4b6
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Merge branch 'master' of github.com:TApplencourt/quantum_package
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2015-05-05 15:38:31 +02:00 |
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Thomas Applencourt
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9fb1161a55
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>50% acceleration of int.f90
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2015-05-05 15:38:22 +02:00 |
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Thomas Applencourt
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69c872333b
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>50% acceleration of int.f90
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2015-05-05 15:25:15 +02:00 |
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Thomas Applencourt
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a8eaf1cfb4
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Add indent
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2015-05-05 14:22:38 +02:00 |
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Thomas Applencourt
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db8f905b98
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Integration with the new code
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2015-05-05 13:39:11 +02:00 |
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Thomas Applencourt
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eeb60de46d
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solve overflow error in int.f90 for the pseudo
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2015-05-05 11:56:37 +02:00 |
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7fa6c5f607
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Equations in LaTeX format in pseudo
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2015-05-05 11:44:04 +02:00 |
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Thomas Applencourt
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8dc7ea8481
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Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO
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2015-05-05 11:31:05 +02:00 |
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Thomas Applencourt
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7ccfee69a5
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Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
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2015-05-05 11:05:27 +02:00 |
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Thomas Applencourt
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ec26b457b3
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Change SO2 for HBO in unitest (test need to be fast)
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2015-05-05 10:33:22 +02:00 |
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Thomas Applencourt
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ad3d6317b2
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Add Pseudo Unit Test for SO2
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2015-05-05 10:28:04 +02:00 |
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Thomas Applencourt
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763e77444d
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Merge pull request #13 from scemama/master
Qp_create working with pseudo
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2015-05-04 22:21:08 +02:00 |
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Thomas Applencourt
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dc20ea7c07
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ezfio.pseudo_intergrals => ezfio.pseudo_integrals
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2015-05-04 20:26:15 +02:00 |
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92209e7df9
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-p option for pseudos OK
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2015-05-04 20:23:06 +02:00 |
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8fab38fcc0
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InteRgrals corrected
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2015-05-04 20:19:59 +02:00 |
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3b30e4fa4a
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Fixed PATH error
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2015-05-04 19:44:09 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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Anthony Scemama
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52b1b62e8d
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Merge pull request #8 from TApplencourt/master
Merge Pseudos
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2015-05-04 19:23:39 +02:00 |
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Thomas Applencourt
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2b32318cb9
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Merge branch 'scemama-master'
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2015-05-04 19:06:14 +02:00 |
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Thomas Applencourt
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1a9ced8f25
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Merge with ao_normalized_ordered_....
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2015-05-04 19:05:28 +02:00 |
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Thomas Applencourt
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7399833020
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Fix NEEDED_MODULE and qp_create_module
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2015-05-04 17:31:36 +02:00 |
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Thomas Applencourt
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d916fb0b1b
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Fix NEEDED_MODULE and qp_create_module
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2015-05-04 17:30:48 +02:00 |
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Thomas Applencourt
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ed02c317bf
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Fix NEEDED_MODULE
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2015-05-04 17:26:41 +02:00 |
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Thomas Applencourt
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851f7df243
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Change veryclean to delete resultfile
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2015-05-04 16:07:53 +02:00 |
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Thomas Applencourt
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c283e6b688
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Change create_module.sh into qp_create_module.sh and so on
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2015-05-04 16:03:38 +02:00 |
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Thomas Applencourt
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df086e5edd
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Remove check_dependencies.sh, is no handle by module_handler.py
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2015-05-04 15:53:42 +02:00 |
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