LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 12:03:57 +01:00
Code Issues Releases Wiki Activity
645 Commits 6 Branches 5 Tags 93 MiB
8dc7ea8481
Commit Graph

645 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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