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Author SHA1 Message Date
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
Anthony Scemama
92209e7df9 -p option for pseudos OK 2015-05-04 20:23:06 +02:00
Anthony Scemama
8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00
Anthony Scemama
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
Anthony Scemama
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Anthony Scemama
52b1b62e8d Merge pull request #8 from TApplencourt/master 
Merge Pseudos
 2015-05-04 19:23:39 +02:00
Thomas Applencourt
2b32318cb9 Merge branch 'scemama-master' 2015-05-04 19:06:14 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
7399833020 Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:31:36 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +02:00
Thomas Applencourt
ed02c317bf Fix NEEDED_MODULE 2015-05-04 17:26:41 +02:00
Thomas Applencourt
851f7df243 Change veryclean to delete resultfile 2015-05-04 16:07:53 +02:00
Thomas Applencourt
c283e6b688 Change create_module.sh into qp_create_module.sh and so on 2015-05-04 16:03:38 +02:00
Thomas Applencourt
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py 2015-05-04 15:53:42 +02:00
Anthony Scemama
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
fdc415b4a2 Rename only_children... into module_handler.py 2015-05-04 15:03:53 +02:00
Thomas Applencourt
0199fc1374 Add error message to only_children_to... 2015-05-04 14:44:30 +02:00
Thomas Applencourt
30ba1fb5c4 Add dot file to only_children_to_all_genealogy.py 2015-05-04 12:30:31 +02:00
Thomas Applencourt
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +02:00
Thomas Applencourt
ae4bc3d71b Don't use pseudo by default 2015-05-02 15:14:50 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
b1ab3c5ce4 Add EZFIO.cfg for Pseudo_integrals 2015-05-02 13:53:45 +02:00
Thomas Applencourt
f17cccf38e Suport pseudo in qp_create 2015-05-02 13:43:59 +02:00
Thomas Applencourt
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test 2015-05-02 13:29:57 +02:00
Thomas Applencourt
a531fa6b29 Add Pseudo_integrals folder 2015-05-02 12:58:21 +02:00
Thomas Applencourt
1806b97cb8 Merge branch 'Pseudo' 2015-05-01 10:42:38 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
03af3bcf73 Update only_chidren_to_all_genealogy.py with relative path 2015-04-30 20:31:27 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
013c9b9a0d Cleaning 2015-04-30 14:44:14 +02:00
Thomas Applencourt
08aa4d2a75 Add recursif path into quantum_package.rc 2015-04-30 14:36:40 +02:00
Thomas Applencourt
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
ce74eb7203 Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-04-30 14:21:52 +02:00
Thomas Applencourt
57f2050fb8 Move upgrade script into upgrade folder 2015-04-30 14:20:08 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Thomas Applencourt
c1c3285cec Move install script into install folder 2015-04-30 14:05:04 +02:00
Thomas Applencourt
24b4e1b7ca Move install script into install 2015-04-30 14:01:57 +02:00
Thomas Applencourt
3badfe5a7f Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom 2015-04-29 14:34:14 +02:00
Thomas Applencourt
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo 2015-04-28 18:12:16 +02:00
Thomas Applencourt
be4db7c56d delete the **** parameters 2015-04-28 17:18:19 +02:00
Thomas Applencourt
185616f7e3 Add capitzalise to EZFIO_convert_output for consitenciy 2015-04-28 14:03:44 +02:00
Thomas Applencourt
24c5e1aa57 Change print into echo for install_* 2015-04-27 17:10:25 +02:00
Thomas Applencourt
14b50bf1eb Add docopt installation 2015-04-27 17:08:07 +02:00
Anthony Scemama
14d59648af Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Thomas Applencourt
0199837d2c Merging... 2015-04-21 17:51:30 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt
cda3a5ee9c Working ! 2015-04-21 17:43:03 +02:00
Thomas Applencourt
fbab2d613e New version of int.f90 for big alpha but not to much 2015-04-21 10:23:03 +02:00