Thomas Applencourt
|
091708c16b
|
Cleanging cache_compile.py
|
2015-05-21 13:38:46 +02:00 |
|
|
|
2138113a95
|
Updated unit tests for travis
|
2015-05-21 13:22:29 +02:00 |
|
|
|
54a1487abb
|
Travis didn't compile
|
2015-05-21 11:41:10 +02:00 |
|
Thomas Applencourt
|
c392599f84
|
Still working on ninja
|
2015-05-21 11:30:15 +02:00 |
|
|
|
23e3f5c5e8
|
Forgot file
|
2015-05-21 10:58:55 +02:00 |
|
|
|
e50e967018
|
Added Davidson in MRCC
|
2015-05-21 10:15:13 +02:00 |
|
Thomas Applencourt
|
b91e0048df
|
Add cache for the fortran
|
2015-05-20 16:01:41 +02:00 |
|
Thomas Applencourt
|
de5a05377a
|
Add ninja.build generator
|
2015-05-18 12:12:44 +02:00 |
|
Thomas Applencourt
|
538dfff980
|
New Working (maybe?) makefile
|
2015-05-15 16:30:43 +02:00 |
|
|
|
7c0fd00c1f
|
Added module DensityFit
|
2015-05-13 22:53:26 +02:00 |
|
Thomas Applencourt
|
6e182577e3
|
Cleaning makefile
|
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 |
|
Thomas Applencourt
|
f738d273d5
|
Now Makefile.depend is handlbe by ... module_handler !
|
2015-05-13 15:33:38 +02:00 |
|
Thomas Applencourt
|
9131c261f1
|
rename run_Makefile_global.sh => check_src.sh
|
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
|
4ce217a354
|
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
|
2015-05-12 15:14:54 +02:00 |
|
Thomas Applencourt
|
f88da17631
|
Update the test
|
2015-05-12 12:08:18 +02:00 |
|
Thomas Applencourt
|
1157baa8e3
|
Fix a dependancy when disosiate bielec_integral and mono_elec
|
2015-05-12 11:55:52 +02:00 |
|
Thomas Applencourt
|
93b4d0c1bf
|
Update qp_convert_ezfio
|
2015-05-12 11:32:20 +02:00 |
|
Thomas Applencourt
|
6d8004e723
|
Change Bielec_integrals => Integrals_Bielec
|
2015-05-12 11:30:05 +02:00 |
|
Thomas Applencourt
|
f628bdee18
|
Rename MonoInts into Integrals_Monoelec
|
2015-05-12 11:05:07 +02:00 |
|
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 |
|
Thomas Applencourt
|
132ee4fb8c
|
Merge pull request #15 from scemama/master
Move pseudo
|
2015-05-12 09:28:13 +02:00 |
|
|
|
e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
|
|
|
3d91adf84b
|
CLeaning pseudos
|
2015-05-11 17:58:42 +02:00 |
|
|
|
0c9d9b50dd
|
Move do_pseudo
|
2015-05-11 15:50:39 +02:00 |
|
|
|
71a43d2ed1
|
Split Vloc/Vnon_loc
|
2015-05-11 15:33:08 +02:00 |
|
|
|
e34c22adc2
|
Merge branch 'TApplencourt-master'
|
2015-05-11 15:06:23 +02:00 |
|
|
|
e82be2bcd9
|
Reset pot_ao_ints.f
|
2015-05-11 15:06:22 +02:00 |
|
|
|
4d82bd5fe8
|
Split pseudo in local/non-local
|
2015-05-11 14:54:43 +02:00 |
|
Thomas Applencourt
|
78bbef97fc
|
Add missing file
|
2015-05-11 14:45:37 +02:00 |
|
Thomas Applencourt
|
4a45182ff7
|
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
|
2015-05-11 14:40:55 +02:00 |
|
Anthony Scemama
|
e9903c4bf2
|
Merge pull request #9 from LCPQ/master
Merge Pseudos
|
2015-05-11 11:22:31 +02:00 |
|
Anthony Scemama
|
97b740cc8a
|
Merge pull request #64 from TApplencourt/master
Pseudo! ❤️
|
2015-05-11 11:19:55 +02:00 |
|
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 |
|
|
|
0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
|
|
|
8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
|
|
|
d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
|
|
|
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
|
0f26522eed
|
Restore unit test
|
2015-05-05 15:41:10 +02:00 |
|
