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1,161 Commits 6 Branches 5 Tags 93 MiB
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Author SHA1 Message Date
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
Thomas Applencourt
6e4b8bf2fc Merge pull request #60 from TApplencourt/master 
qp_convert * and dets => Determinant 
(See comment for moar info)
 2015-04-21 09:42:18 +02:00
Thomas Applencourt
33d8cc883f Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-04-20 18:43:16 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
b35f836af1 mend 2015-04-20 18:20:44 +02:00
Thomas Applencourt
d44ccfa274 mend 2015-04-20 18:20:26 +02:00
Thomas Applencourt
67a44ee43c Add all the mising file... 2015-04-20 18:18:32 +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
952e3f2954 Update README.rst 2015-04-20 16:58:16 +02:00
Thomas Applencourt
242f7b0612 Add H_apply_template.f 2015-04-20 16:46:16 +02:00
Thomas Applencourt
dcd4017cb9 Fix conflict 2015-04-20 16:08:19 +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
Thomas Applencourt
b331b015dc Merge pull request #9 from LCPQ/master 
Merge before need qp_convert*
 2015-04-20 09:00:03 +02:00
Anthony Scemama
0ab2d0aa48 Merge pull request #59 from scemama/master 
Solves True/true problem
 2015-04-19 17:18:30 +02:00
Anthony Scemama
030c89b957 Solved True/true problem 2015-04-19 16:45:31 +02:00
Thomas Applencourt
d45e611dad Print is_bool() to debug in travis ci, canot see the bug in my machine 2015-04-16 14:31:28 +02:00
Thomas Applencourt
654b190506 stirp to strip() 2015-04-16 13:57:00 +02:00
Thomas Applencourt
74c9e03e2a Try to solve the 'Bool.of_string: expected true or false but got True' 2015-04-16 13:35:29 +02:00
Thomas Applencourt
d71be0bb7c Add qp_convert_from_output to test 2015-04-16 11:34:26 +02:00
Thomas Applencourt
374c2c003c Rename qp_convert and major cleaning in it 2015-04-16 10:59:45 +02:00
Thomas Applencourt
1fc1124d95 Remove open mp and add tmp array 2015-04-16 09:41:16 +02:00
Thomas Applencourt
b964301fd6 Put all the same size and allocate in int.f90 2015-04-14 16:14:58 +02:00
Thomas Applencourt
989fd4bc07 Add qp_convert_ezfio_v1_to_v2.sh 2015-04-14 09:54:04 +02:00
Thomas Applencourt
4a82305042 Print debug for n !! 2015-04-14 09:26:58 +02:00
Anthony Scemama
2b4f760e34 Accelerated spindeterminants 2015-04-14 02:00:58 +02:00
Anthony Scemama
38716d2e88 Merge pull request #7 from LCPQ/master 
Merge with V2
 2015-04-13 23:50:51 +02:00
Thomas Applencourt
79ee1f5a08 Working for the LOCAL part of NaCl 2015-04-13 18:50:37 +02:00
Thomas Applencourt
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 18:38:46 +02:00
Thomas Applencourt
cff8f0f56f Merge pull request #56 from TApplencourt/master 
Fix gitignore and update_readme
 2015-04-13 18:36:52 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00