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e4942942eb
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Repaired Travis
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2015-05-28 13:18:34 +02:00 |
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0267780a19
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Compiles with IRPF90/ninja
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2015-05-28 01:22:02 +02:00 |
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80210ba8cc
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Repaired travis
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2015-05-27 00:55:29 +02:00 |
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23a8215da3
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Updated pseudo_grid
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2015-05-26 23:35:35 +02:00 |
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1e12737e0e
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Changed pseudo_ao in EZFIO
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2015-05-26 21:37:17 +02:00 |
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54a1487abb
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Travis didn't compile
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2015-05-21 11:41:10 +02:00 |
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23e3f5c5e8
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Forgot file
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2015-05-21 10:58:55 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +02:00 |
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Thomas Applencourt
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4ce217a354
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n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
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2015-05-12 15:14:54 +02:00 |
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Thomas Applencourt
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1157baa8e3
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Fix a dependancy when disosiate bielec_integral and mono_elec
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2015-05-12 11:55:52 +02:00 |
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Thomas Applencourt
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6d8004e723
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Change Bielec_integrals => Integrals_Bielec
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2015-05-12 11:30:05 +02:00 |
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Thomas Applencourt
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f628bdee18
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Rename MonoInts into Integrals_Monoelec
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2015-05-12 11:05:07 +02:00 |
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Thomas Applencourt
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1a634b4ed2
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Change image name, add image in README.rst, and add Graphviz in dependancy
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2015-05-12 10:39:49 +02:00 |
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Thomas Applencourt
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5777753d6b
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Add all.png to git
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2015-05-12 10:05:20 +02:00 |
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e438d8582b
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Removed Output module
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2015-05-11 19:41:56 +02:00 |
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3d91adf84b
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CLeaning pseudos
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2015-05-11 17:58:42 +02:00 |
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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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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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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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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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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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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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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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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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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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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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b2a6161083
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No more SVD in spindeterminants
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2015-05-04 15:20:14 +02:00 |
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Thomas Applencourt
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fdc415b4a2
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Rename only_children... into module_handler.py
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2015-05-04 15:03:53 +02:00 |
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