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LCPQ/quantum_package

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TApplencourt-patch-1

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complex

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v1

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v1.1

cdc9f46428 Suport pseudo in qp_create Thomas Applencourt 2015-05-02 14:50:23 +0200
b1ab3c5ce4 Add EZFIO.cfg for Pseudo_integrals Thomas Applencourt 2015-05-02 13:53:45 +0200
f17cccf38e Suport pseudo in qp_create Thomas Applencourt 2015-05-02 13:43:59 +0200
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test Thomas Applencourt 2015-05-02 13:29:57 +0200
a531fa6b29 Add Pseudo_integrals folder Thomas Applencourt 2015-05-02 12:39:09 +0200
1806b97cb8 Merge branch 'Pseudo' Thomas Applencourt 2015-05-01 10:42:38 +0200
af52b1c4c3 Fix merge issue Thomas Applencourt 2015-05-01 10:37:05 +0200
03af3bcf73 Update only_chidren_to_all_genealogy.py with relative path Thomas Applencourt 2015-04-30 20:31:27 +0200
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES Thomas Applencourt 2015-04-30 17:36:36 +0200
013c9b9a0d Cleaning Thomas Applencourt 2015-04-30 14:44:14 +0200
08aa4d2a75 Add recursif path into quantum_package.rc Thomas Applencourt 2015-04-30 14:36:40 +0200
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ Thomas Applencourt 2015-04-30 14:27:32 +0200
ce74eb7203 Merge branch 'master' of github.com:TApplencourt/quantum_package Thomas Applencourt 2015-04-30 14:21:52 +0200
57f2050fb8 Move upgrade script into upgrade folder Thomas Applencourt 2015-04-30 14:20:08 +0200
281dd89c25 Move create script into create folder Thomas Applencourt 2015-04-30 14:10:41 +0200
c1c3285cec Move install script into install folder Thomas Applencourt 2015-04-27 17:10:25 +0200
24b4e1b7ca Move install script into install Thomas Applencourt 2015-04-30 14:00:43 +0200
3badfe5a7f Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom Thomas Applencourt 2015-04-29 14:34:14 +0200
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo Thomas Applencourt 2015-04-28 17:17:34 +0200
be4db7c56d delete the **** parameters Thomas Applencourt 2015-04-28 17:08:59 +0200
185616f7e3 Add capitzalise to EZFIO_convert_output for consitenciy Thomas Applencourt 2015-04-28 14:03:44 +0200
24c5e1aa57 Change print into echo for install_* Thomas Applencourt 2015-04-27 17:10:25 +0200
14b50bf1eb Add docopt installation Thomas Applencourt 2015-04-27 16:55:19 +0200
14d59648af Changed ao_coef to ao_coef_normalized_ordered Anthony Scemama 2015-04-24 21:45:18 +0200
0199837d2c Merging... Thomas Applencourt 2015-04-21 17:51:30 +0200
2090015c61 Merge pull request #10 from TApplencourt/master Thomas Applencourt 2015-04-21 18:00:32 +0200
cda3a5ee9c Working ! Thomas Applencourt 2015-04-21 15:05:39 +0200
fbab2d613e New version of int.f90 for big alpha but not to much Thomas Applencourt 2015-04-20 17:17:36 +0200
6e4b8bf2fc Merge pull request #60 from TApplencourt/master Thomas Applencourt 2015-04-21 09:42:18 +0200
33d8cc883f Merge branch 'master' of github.com:TApplencourt/quantum_package Thomas Applencourt 2015-04-20 18:43:16 +0200
bf997c5583 Add all the mising file... Thomas Applencourt 2015-04-20 16:45:06 +0200
b35f836af1 mend Thomas Applencourt 2015-04-20 18:20:44 +0200
d44ccfa274 mend Thomas Applencourt 2015-04-20 18:20:26 +0200
67a44ee43c Add all the mising file... Thomas Applencourt 2015-04-20 17:21:27 +0200
8054b1e58a New version of int.f90 for big alpha but not to much Thomas Applencourt 2015-04-20 17:17:36 +0200
952e3f2954 Update README.rst Thomas Applencourt 2015-04-20 16:58:16 +0200
242f7b0612 Add H_apply_template.f Thomas Applencourt 2015-04-20 16:45:06 +0200
dcd4017cb9 Fix conflict Thomas Applencourt 2015-04-20 16:08:19 +0200
3e2a3dfe0e Put ezfio_filanme in output_ Thomas Applencourt 2015-04-20 15:41:19 +0200
3b59fca0c7 Add EZFIO.cfg in determinants Thomas Applencourt 2015-04-20 10:12:08 +0200
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg Thomas Applencourt 2015-04-20 09:22:28 +0200
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance Thomas Applencourt 2015-04-16 13:57:00 +0200
b331b015dc Merge pull request #9 from LCPQ/master Thomas Applencourt 2015-04-20 09:00:03 +0200
0ab2d0aa48 Merge pull request #59 from scemama/master Anthony Scemama 2015-04-19 17:18:30 +0200
030c89b957 Solved True/true problem Anthony Scemama 2015-04-19 16:45:31 +0200
d45e611dad Print is_bool() to debug in travis ci, canot see the bug in my machine Thomas Applencourt 2015-04-16 14:31:28 +0200
b8626a1525 Merge 654b190506 into cff8f0f56f Thomas Applencourt 2015-04-16 12:11:31 +0000
654b190506 stirp to strip() Thomas Applencourt 2015-04-16 13:57:00 +0200
74c9e03e2a Try to solve the 'Bool.of_string: expected true or false but got True' Thomas Applencourt 2015-04-16 13:35:29 +0200
d71be0bb7c Add qp_convert_from_output to test Thomas Applencourt 2015-04-16 11:34:26 +0200
374c2c003c Rename qp_convert and major cleaning in it Thomas Applencourt 2015-04-16 10:59:45 +0200
1fc1124d95 Remove open mp and add tmp array Thomas Applencourt 2015-04-16 09:41:16 +0200
b964301fd6 Put all the same size and allocate in int.f90 Thomas Applencourt 2015-04-14 16:14:58 +0200
989fd4bc07 Add qp_convert_ezfio_v1_to_v2.sh Thomas Applencourt 2015-04-14 09:38:51 +0200
4a82305042 Print debug for n !! Thomas Applencourt 2015-04-13 19:01:05 +0200
2b4f760e34 Accelerated spindeterminants Anthony Scemama 2015-04-14 02:00:58 +0200
38716d2e88 Merge pull request #7 from LCPQ/master Anthony Scemama 2015-04-13 23:50:51 +0200
79ee1f5a08 Working for the LOCAL part of NaCl Thomas Applencourt 2015-04-13 18:50:37 +0200
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel Thomas Applencourt 2015-04-13 18:38:46 +0200
cff8f0f56f Merge pull request #56 from TApplencourt/master Thomas Applencourt 2015-04-13 18:36:52 +0200
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel Thomas Applencourt 2015-04-13 15:04:27 +0200
e07351c729 Pseduo readme Thomas Applencourt 2015-04-13 13:36:01 +0200
70de4546b8 Merge pull request #8 from TApplencourt/master Thomas Applencourt 2015-04-13 13:44:22 +0200
323da5e449 Get IRP from LCPQ Thomas Applencourt 2015-04-13 13:21:58 +0200
e740bfa8bc Fixing .gitignore Thomas Applencourt 2015-04-13 11:21:20 +0200
5947026af0 Fix update_README.py Thomas Applencourt 2015-04-13 10:44:49 +0200
4cd77e1ec8 HOT FIX for the bug Thomas Applencourt 2015-04-13 10:23:03 +0200
e4b4871cb5 Remove fancy_type pickled when Make veryclean is call Thomas Applencourt 2015-04-13 09:57:17 +0200
92ce14a9b0 true -> True for the convention Thomas Applencourt 2015-04-13 09:51:36 +0200
db30bb8ec4 ezfio_v1_to_v2.py Thomas Applencourt 2015-04-13 09:41:33 +0200
38c10bd390 psi_svd_matrix built in parallel Anthony Scemama 2015-04-11 13:13:44 +0200
98dfd4c8ec Merge pull request #7 from LCPQ/master Thomas Applencourt 2015-04-10 19:48:31 +0200
4d44c1b46d Merge pull request #52 from scemama/master Thomas Applencourt 2015-04-10 19:47:06 +0200
7d7626df53 Cleaning Anthony Scemama 2015-04-10 19:32:35 +0200
b4f7bc3724 Merge pull request #6 from TApplencourt/master Anthony Scemama 2015-04-10 19:07:50 +0200
0e9f78d51d Merge #2 Thomas Applencourt 2015-04-10 18:13:06 +0200
6958490a02 Merge Thomas Applencourt 2015-04-10 18:10:03 +0200
1abca0aa68 Trying to merge Thomas Applencourt 2015-04-10 16:59:33 +0200
47d913a9ce Fixed CAS-SD v1 Anthony Scemama 2015-04-10 17:26:07 +0200
5962aff7ee mend Thomas Applencourt 2015-04-10 16:51:46 +0200
409660b0c6 mend Thomas Applencourt 2015-04-10 16:20:28 +0200
96fed344ef Beter automisation for put_pseudo_in_ezfio.py Thomas Applencourt 2015-04-10 16:08:06 +0200
c1d69942c0 working bug ugly pot_ao_ints Thomas Applencourt 2015-04-10 16:02:21 +0200
0ebbe6f820 Working put_pseudo_in_ezfio Thomas Applencourt 2015-04-10 10:52:55 +0200
6ac88cf789 Forgot file Anthony Scemama 2015-04-10 11:06:33 +0200
44e4cbe4b3 Forgot file Anthony Scemama 2015-04-10 10:37:07 +0200
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working Thomas Applencourt 2015-04-10 09:43:28 +0200
17126c779e Forgt EZFIO.cfg file Anthony Scemama 2015-04-10 00:45:09 +0200
8bb2c8c898 Removed debug in connected_to_ref.irp.f Anthony Scemama 2015-04-10 00:44:12 +0200
b5b211aaea MRCC is parallelized Anthony Scemama 2015-04-09 23:59:06 +0200
0f2bdedb90 Moves psi_cas in Dets Anthony Scemama 2015-04-09 22:32:25 +0200
99e63935d4 MRCC works Anthony Scemama 2015-04-09 21:46:37 +0200
102bbb0b4f Lots of minor fixes Anthony Scemama 2015-04-09 21:46:28 +0200
4ea60695ea Add Patch requirement for OPEM Thomas Applencourt 2015-04-09 14:03:24 +0200
dd1a51af63 CAS-SD and CAS-SD selected Anthony Scemama 2015-04-09 10:57:15 +0200
d92047176e Merge pull request #5 from scemama/master Thomas Applencourt 2015-04-07 17:06:47 +0200
64ea60c727 Working Local Thomas Applencourt 2015-04-07 16:59:42 +0200
cca5ebc404 Move need.irp.f into MonoInts Thomas Applencourt 2015-04-07 14:24:05 +0200
dcd9310033 Solved problem with lowercases Anthony Scemama 2015-04-07 10:25:39 +0200
ef65e3e513 New int.f90 working with A=B=C Thomas Applencourt 2015-04-07 10:27:22 +0200