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667 Commits 6 Branches 5 Tags 93 MiB
02cfbc8a8d
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401 Commits

Author SHA1 Message Date
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
Anthony Scemama
0a1ba724aa Fixed bugs 2015-05-06 18:26:36 +02:00
Anthony Scemama
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
Anthony Scemama
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
Anthony Scemama
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
c1c684b0e7 >50% acceleration of int.f90 2015-05-05 15:40:23 +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
Anthony Scemama
7fa6c5f607 Equations in LaTeX format in pseudo 2015-05-05 11:44:04 +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
ad3d6317b2 Add Pseudo Unit Test for SO2 2015-05-05 10:28:04 +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
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +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
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +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
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
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +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
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
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
8054b1e58a New version of int.f90 for big alpha but not to much 2015-04-20 17:17:36 +02:00
Thomas Applencourt
3e2a3dfe0e Put ezfio_filanme in output_ 2015-04-20 15:41:19 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
Anthony Scemama
030c89b957 Solved True/true problem 2015-04-19 16:45:31 +02:00