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Commit Graph

688 Commits

Author SHA1 Message Date
Thomas Applencourt
4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
Thomas Applencourt
f88da17631 Update the test 2015-05-12 12:08:18 +02:00
Thomas Applencourt
1157baa8e3 Fix a dependancy when disosiate bielec_integral and mono_elec 2015-05-12 11:55:52 +02:00
Thomas Applencourt
93b4d0c1bf Update qp_convert_ezfio 2015-05-12 11:32:20 +02:00
Thomas Applencourt
6d8004e723 Change Bielec_integrals => Integrals_Bielec 2015-05-12 11:30:05 +02:00
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
Thomas Applencourt
132ee4fb8c Merge pull request #15 from scemama/master
Move pseudo
2015-05-12 09:28:13 +02:00
e438d8582b Removed Output module 2015-05-11 19:41:56 +02:00
3d91adf84b CLeaning pseudos 2015-05-11 17:58:42 +02:00
0c9d9b50dd Move do_pseudo 2015-05-11 15:50:39 +02:00
71a43d2ed1 Split Vloc/Vnon_loc 2015-05-11 15:33:08 +02:00
e34c22adc2 Merge branch 'TApplencourt-master' 2015-05-11 15:06:23 +02:00
e82be2bcd9 Reset pot_ao_ints.f 2015-05-11 15:06:22 +02:00
4d82bd5fe8 Split pseudo in local/non-local 2015-05-11 14:54:43 +02:00
Thomas Applencourt
78bbef97fc Add missing file 2015-05-11 14:45:37 +02:00
Thomas Applencourt
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg 2015-05-11 14:40:55 +02:00
Anthony Scemama
e9903c4bf2 Merge pull request #9 from LCPQ/master
Merge Pseudos
2015-05-11 11:22:31 +02:00
Anthony Scemama
97b740cc8a Merge pull request #64 from TApplencourt/master
Pseudo! ❤️
2015-05-11 11:19:55 +02:00
Thomas Applencourt
02cfbc8a8d Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-05-07 16:22:42 +02:00
Thomas Applencourt
dd93830594 Merge pull request #14 from scemama/master
Merger with scemama
2015-05-07 16:37:46 +02:00
Thomas Applencourt
8147c04a21 Remove warning print for convergance 2015-05-07 15:41:59 +02:00
Thomas Applencourt
2ec05fd08d Remove overflow and 400% acceleration 2015-05-07 15:30:38 +02:00
0a1ba724aa Fixed bugs 2015-05-06 18:26:36 +02:00
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag 2015-05-06 15:05:08 +02:00
Thomas Applencourt
9452013782 More clarity 2015-05-05 21:01:23 +02:00
Thomas Applencourt
bd95f3f86e Gain a Major 50% in int integral 2015-05-05 19:58:33 +02:00
Thomas Applencourt
17155b5ec1 Optimise a litle the pseudo(10-20%) 2015-05-05 19:13:32 +02:00
Thomas Applencourt
92258bb7a3 Remove test_int useless function 2015-05-05 16:00:35 +02:00
Thomas Applencourt
0f26522eed Restore unit test 2015-05-05 15:41:10 +02:00
Thomas Applencourt
3f33696950 Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-05-05 15:40:52 +02:00
Thomas Applencourt
c1c684b0e7 >50% acceleration of int.f90 2015-05-05 15:40:23 +02:00
Thomas Applencourt
0a7cd1b4b6 Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-05-05 15:38:31 +02:00
Thomas Applencourt
9fb1161a55 >50% acceleration of int.f90 2015-05-05 15:38:22 +02:00
Thomas Applencourt
69c872333b >50% acceleration of int.f90 2015-05-05 15:25:15 +02:00
Thomas Applencourt
a8eaf1cfb4 Add indent 2015-05-05 14:22:38 +02:00
Thomas Applencourt
db8f905b98 Integration with the new code 2015-05-05 13:39:11 +02:00
Thomas Applencourt
eeb60de46d solve overflow error in int.f90 for the pseudo 2015-05-05 11:56:37 +02:00
7fa6c5f607 Equations in LaTeX format in pseudo 2015-05-05 11:44:04 +02:00
Thomas Applencourt
8dc7ea8481 Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO 2015-05-05 11:31:05 +02:00
Thomas Applencourt
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py 2015-05-05 11:05:27 +02:00
Thomas Applencourt
ec26b457b3 Change SO2 for HBO in unitest (test need to be fast) 2015-05-05 10:33:22 +02:00
Thomas Applencourt
ad3d6317b2 Add Pseudo Unit Test for SO2 2015-05-05 10:28:04 +02:00
Thomas Applencourt
763e77444d Merge pull request #13 from scemama/master
Qp_create working with pseudo
2015-05-04 22:21:08 +02:00
Thomas Applencourt
dc20ea7c07 ezfio.pseudo_intergrals => ezfio.pseudo_integrals 2015-05-04 20:26:15 +02:00
92209e7df9 -p option for pseudos OK 2015-05-04 20:23:06 +02:00
8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00