Thomas Applencourt
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989fd4bc07
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Add qp_convert_ezfio_v1_to_v2.sh
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2015-04-14 09:54:04 +02:00 |
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Thomas Applencourt
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4a82305042
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Print debug for n !!
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2015-04-14 09:26:58 +02:00 |
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2b4f760e34
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Accelerated spindeterminants
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2015-04-14 02:00:58 +02:00 |
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Anthony Scemama
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38716d2e88
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Merge pull request #7 from LCPQ/master
Merge with V2
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2015-04-13 23:50:51 +02:00 |
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Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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cff8f0f56f
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Merge pull request #56 from TApplencourt/master
Fix gitignore and update_readme
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2015-04-13 18:36:52 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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e07351c729
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Pseduo readme
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2015-04-13 13:36:01 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +02:00 |
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Thomas Applencourt
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323da5e449
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Get IRP from LCPQ
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2015-04-13 13:21:58 +02:00 |
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Thomas Applencourt
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e740bfa8bc
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Fixing .gitignore
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2015-04-13 13:19:54 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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Thomas Applencourt
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4cd77e1ec8
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HOT FIX for the bug
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2015-04-13 10:23:03 +02:00 |
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Thomas Applencourt
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e4b4871cb5
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Remove fancy_type pickled when Make veryclean is call
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2015-04-13 09:57:17 +02:00 |
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Thomas Applencourt
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92ce14a9b0
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true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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Thomas Applencourt
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db30bb8ec4
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ezfio_v1_to_v2.py
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2015-04-13 09:41:33 +02:00 |
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38c10bd390
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psi_svd_matrix built in parallel
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2015-04-11 13:13:44 +02:00 |
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Thomas Applencourt
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98dfd4c8ec
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Merge pull request #7 from LCPQ/master
Merge v2 (bug from test) Need to solve
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2015-04-10 19:48:31 +02:00 |
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Thomas Applencourt
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4d44c1b46d
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Merge pull request #52 from scemama/master
Accept cause Sooner is beter.
Will fix the test bug on monday.
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2015-04-10 19:47:06 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Anthony Scemama
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b4f7bc3724
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Merge pull request #6 from TApplencourt/master
Merge thomas
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2015-04-10 19:07:50 +02:00 |
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Thomas Applencourt
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0e9f78d51d
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Merge #2
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2015-04-10 18:13:06 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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47d913a9ce
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Fixed CAS-SD
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2015-04-10 17:26:07 +02:00 |
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Thomas Applencourt
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5962aff7ee
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:51:46 +02:00 |
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Thomas Applencourt
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409660b0c6
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mend
Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:20:28 +02:00 |
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Thomas Applencourt
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96fed344ef
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Beter automisation for put_pseudo_in_ezfio.py
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2015-04-10 16:08:06 +02:00 |
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Thomas Applencourt
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c1d69942c0
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working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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Thomas Applencourt
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0ebbe6f820
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Working put_pseudo_in_ezfio
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2015-04-10 14:43:03 +02:00 |
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6ac88cf789
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Forgot file
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2015-04-10 11:06:33 +02:00 |
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44e4cbe4b3
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Forgot file
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2015-04-10 10:37:07 +02:00 |
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Thomas Applencourt
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1cb79a58a4
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Realy ugly (need to use create_ez and set alpha and beta), but working
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2015-04-10 09:43:28 +02:00 |
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17126c779e
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Forgt EZFIO.cfg file
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2015-04-10 00:45:09 +02:00 |
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8bb2c8c898
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Removed debug in connected_to_ref.irp.f
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2015-04-10 00:44:12 +02:00 |
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b5b211aaea
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MRCC is parallelized
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2015-04-09 23:59:06 +02:00 |
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0f2bdedb90
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Moves psi_cas in Dets
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2015-04-09 22:32:25 +02:00 |
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99e63935d4
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MRCC works
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2015-04-09 21:46:37 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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Thomas Applencourt
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4ea60695ea
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Add Patch requirement for OPEM
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2015-04-09 14:03:24 +02:00 |
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dd1a51af63
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CAS-SD and CAS-SD selected
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2015-04-09 10:57:15 +02:00 |
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Thomas Applencourt
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d92047176e
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Merge pull request #5 from scemama/master
Merge for error
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2015-04-07 17:06:47 +02:00 |
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Thomas Applencourt
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64ea60c727
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Working Local
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2015-04-07 16:59:42 +02:00 |
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Thomas Applencourt
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cca5ebc404
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Move need.irp.f into MonoInts
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2015-04-07 14:24:05 +02:00 |
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dcd9310033
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Solved problem with lowercases
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2015-04-07 10:50:37 +02:00 |
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Thomas Applencourt
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ef65e3e513
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New int.f90 working with A=B=C
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2015-04-07 10:27:22 +02:00 |
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9b2324ae51
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Solved problem with lowercases
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2015-04-07 10:17:38 +02:00 |
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Thomas Applencourt
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5240e59d40
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Mv Pseudo in MonoInts
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2015-04-07 08:48:10 +02:00 |
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Thomas Applencourt
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37e049ea1a
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Add ezfio support
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2015-04-03 18:44:08 +02:00 |
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