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 |
|
Thomas Applencourt
|
3f33696950
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-05-05 15:40:52 +02:00 |
|
Thomas Applencourt
|
c1c684b0e7
|
>50% acceleration of int.f90
|
2015-05-05 15:40:23 +02:00 |
|
Thomas Applencourt
|
0a7cd1b4b6
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-05-05 15:38:31 +02:00 |
|
Thomas Applencourt
|
9fb1161a55
|
>50% acceleration of int.f90
|
2015-05-05 15:38:22 +02:00 |
|
Thomas Applencourt
|
69c872333b
|
>50% acceleration of int.f90
|
2015-05-05 15:25:15 +02:00 |
|
Thomas Applencourt
|
a8eaf1cfb4
|
Add indent
|
2015-05-05 14:22:38 +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 |
|
|
|
7fa6c5f607
|
Equations in LaTeX format in pseudo
|
2015-05-05 11:44:04 +02:00 |
|
Thomas Applencourt
|
8dc7ea8481
|
Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO
|
2015-05-05 11:31:05 +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
|
ec26b457b3
|
Change SO2 for HBO in unitest (test need to be fast)
|
2015-05-05 10:33:22 +02:00 |
|
Thomas Applencourt
|
ad3d6317b2
|
Add Pseudo Unit Test for SO2
|
2015-05-05 10:28:04 +02:00 |
|
Thomas Applencourt
|
763e77444d
|
Merge pull request #13 from scemama/master
Qp_create working with pseudo
|
2015-05-04 22:21:08 +02:00 |
|
Thomas Applencourt
|
dc20ea7c07
|
ezfio.pseudo_intergrals => ezfio.pseudo_integrals
|
2015-05-04 20:26:15 +02:00 |
|
|
|
92209e7df9
|
-p option for pseudos OK
|
2015-05-04 20:23:06 +02:00 |
|
|
|
8fab38fcc0
|
InteRgrals corrected
|
2015-05-04 20:19:59 +02:00 |
|
|
|
3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
|
|
|
ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-05-04 19:24:25 +02:00 |
|
Anthony Scemama
|
52b1b62e8d
|
Merge pull request #8 from TApplencourt/master
Merge Pseudos
|
2015-05-04 19:23:39 +02:00 |
|
