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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +02:00 |
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Thomas Applencourt
|
6e182577e3
|
Cleaning makefile
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2015-05-13 18:15:01 +02:00 |
|
Thomas Applencourt
|
65574036cd
|
Move some file to be logic
|
2015-05-13 15:59:06 +02:00 |
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Thomas Applencourt
|
f738d273d5
|
Now Makefile.depend is handlbe by ... module_handler !
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2015-05-13 15:33:38 +02:00 |
|
Thomas Applencourt
|
9131c261f1
|
rename run_Makefile_global.sh => check_src.sh
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2015-05-13 11:18:11 +02:00 |
|
Thomas Applencourt
|
5e841bcf5c
|
Remove run_test.py
|
2015-05-13 10:57:46 +02:00 |
|
Thomas Applencourt
|
d2fdcff2b4
|
Remove follow_output.py
|
2015-05-13 10:56:42 +02:00 |
|
Thomas Applencourt
|
fd7e294015
|
Remove ezfio_with_default.py
|
2015-05-13 10:56:28 +02:00 |
|
Thomas Applencourt
|
93b4d0c1bf
|
Update qp_convert_ezfio
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2015-05-12 11:32:20 +02:00 |
|
Thomas Applencourt
|
f628bdee18
|
Rename MonoInts into Integrals_Monoelec
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2015-05-12 11:05:07 +02:00 |
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Thomas Applencourt
|
1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
|
Thomas Applencourt
|
5777753d6b
|
Add all.png to git
|
2015-05-12 10:05:20 +02:00 |
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|
e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
|
|
0c9d9b50dd
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Move do_pseudo
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2015-05-11 15:50:39 +02:00 |
|
Thomas Applencourt
|
4a45182ff7
|
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
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2015-05-11 14:40:55 +02:00 |
|
Thomas Applencourt
|
8dc7ea8481
|
Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO
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2015-05-05 11:31:05 +02:00 |
|
Thomas Applencourt
|
7ccfee69a5
|
Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
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2015-05-05 11:05:27 +02:00 |
|
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8fab38fcc0
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InteRgrals corrected
|
2015-05-04 20:19:59 +02:00 |
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|
3b30e4fa4a
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Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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Thomas Applencourt
|
d916fb0b1b
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Fix NEEDED_MODULE and qp_create_module
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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
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2015-05-04 15:53:42 +02:00 |
|
|
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
|
cdc9f46428
|
Suport pseudo in qp_create
|
2015-05-02 14:50:23 +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
|
5d29f3c8d9
|
Put prepare_ezfio.sh in ezfio_interface/
|
2015-04-30 14:27:32 +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
|
185616f7e3
|
Add capitzalise to EZFIO_convert_output for consitenciy
|
2015-04-28 14:03:44 +02:00 |
|
Thomas Applencourt
|
14b50bf1eb
|
Add docopt installation
|
2015-04-27 17:08:07 +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
|
bf997c5583
|
Add all the mising file...
|
2015-04-20 18:42:52 +02:00 |
|
Thomas Applencourt
|
dcd4017cb9
|
Fix conflict
|
2015-04-20 16:08:19 +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
|
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
|
374c2c003c
|
Rename qp_convert and major cleaning in it
|
2015-04-16 10:59:45 +02:00 |
|
Thomas Applencourt
|
989fd4bc07
|
Add qp_convert_ezfio_v1_to_v2.sh
|
2015-04-14 09:54:04 +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
|
25f3b2ee01
|
Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
|
2015-04-13 15:04:27 +02:00 |
|
Thomas Applencourt
|
70de4546b8
|
Merge pull request #8 from TApplencourt/master
Merge
|
2015-04-13 13:44:22 +02:00 |
|
Thomas Applencourt
|
323da5e449
|
Get IRP from LCPQ
|
2015-04-13 13:21:58 +02:00 |
|
Thomas Applencourt
|
e740bfa8bc
|
Fixing .gitignore
|
2015-04-13 13:19:54 +02:00 |
|
Thomas Applencourt
|
5947026af0
|
Fix update_README.py
|
2015-04-13 10:55:48 +02:00 |
|
Thomas Applencourt
|
4cd77e1ec8
|
HOT FIX for the bug
|
2015-04-13 10:23:03 +02:00 |
|
Thomas Applencourt
|
92ce14a9b0
|
true -> True for the convention
|
2015-04-13 09:51:36 +02:00 |
|
Thomas Applencourt
|
db30bb8ec4
|
ezfio_v1_to_v2.py
|
2015-04-13 09:41:33 +02:00 |
|
|
7d7626df53
|
Cleaning
|
2015-04-10 19:32:35 +02:00 |
|
Thomas Applencourt
|
6958490a02
|
Merge
|
2015-04-10 18:10:03 +02:00 |
|
Thomas Applencourt
|
1abca0aa68
|
Trying to merge
|
2015-04-10 18:05:47 +02:00 |
|
Thomas Applencourt
|
5962aff7ee
|
mend
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:51:46 +02:00 |
|
Thomas Applencourt
|
409660b0c6
|
mend
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:20:28 +02:00 |
|
Thomas Applencourt
|
96fed344ef
|
Beter automisation for put_pseudo_in_ezfio.py
|
2015-04-10 16:08:06 +02:00 |
|
Thomas Applencourt
|
c1d69942c0
|
working bug ugly pot_ao_ints
|
2015-04-10 16:02:21 +02:00 |
|
Thomas Applencourt
|
0ebbe6f820
|
Working put_pseudo_in_ezfio
|
2015-04-10 14:43:03 +02:00 |
|
Thomas Applencourt
|
1cb79a58a4
|
Realy ugly (need to use create_ez and set alpha and beta), but working
|
2015-04-10 09:43:28 +02:00 |
|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
Thomas Applencourt
|
64ea60c727
|
Working Local
|
2015-04-07 16:59:42 +02:00 |
|
|
dcd9310033
|
Solved problem with lowercases
|
2015-04-07 10:50:37 +02:00 |
|
|
9b2324ae51
|
Solved problem with lowercases
|
2015-04-07 10:17:38 +02:00 |
|
Thomas Applencourt
|
37e049ea1a
|
Add ezfio support
|
2015-04-03 18:44:08 +02:00 |
|
|
fe3c2bb875
|
Minor changes
|
2015-04-03 14:26:14 +02:00 |
|
Thomas Applencourt
|
e5c2d5ee65
|
add michel routine
|
2015-04-03 13:34:27 +02:00 |
|
Thomas Applencourt
|
2a58db3f77
|
Fix conflicts
|
2015-04-02 15:03:30 +02:00 |
|
Thomas Applencourt
|
11c0013992
|
Autobuild qp_edit.ml
|
2015-04-02 14:46:24 +02:00 |
|
|
2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
Thomas Applencourt
|
295579b7d9
|
Add docopt for a beter ei_handler.py cli
|
2015-04-02 10:28:44 +02:00 |
|
Thomas Applencourt
|
88db8c9ae6
|
Add new type Disk_access (Read Write None)
|
2015-04-01 14:14:01 +02:00 |
|
Thomas Applencourt
|
ba805c3d8e
|
'=' is not alowed in EZFIO.cfg. Ocaml bug
|
2015-03-31 11:41:07 +02:00 |
|
Thomas Applencourt
|
2c0480fcd8
|
Ocaml generator need l_ezfio_name and not l_provider
|
2015-03-31 11:14:45 +02:00 |
|
Thomas Applencourt
|
0a8d393dbc
|
BiInt => Bielec_integrals
|
2015-03-31 10:51:11 +02:00 |
|
Thomas Applencourt
|
ac7490635a
|
Add EZFIO.cfg to ezfio_generate_ocaml
|
2015-03-30 17:36:39 +02:00 |
|
Thomas Applencourt
|
4c3803f383
|
Add mo_guess into EZFIO.cfg
|
2015-03-30 16:50:27 +02:00 |
|
Thomas Applencourt
|
96d69921ff
|
Beter doc for ei_handler
|
2015-03-30 14:56:00 +02:00 |
|
Thomas Applencourt
|
580d2a26df
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-03-30 11:59:36 +02:00 |
|
Thomas Applencourt
|
ed0aaefbea
|
Merge pull request #3 from LCPQ/master
Merge
|
2015-03-30 12:13:02 +02:00 |
|
Thomas Applencourt
|
757b785f30
|
Fix unit_test
|
2015-03-30 11:47:56 +02:00 |
|
Thomas Applencourt
|
d458696fcb
|
Add convert_ezfio.sh
|
2015-03-30 11:21:34 +02:00 |
|
Thomas Applencourt
|
53f473cfae
|
Add EZFIO.cfg to Hartree_fock
|
2015-03-30 11:17:09 +02:00 |
|