Loris Burth
|
f6089556fe
|
rm cG0W0 and cG0F2 method flags
|
2025-05-05 14:17:25 +02:00 |
|
|
|
735f3b85ac
|
trying to fix SRG regularization in GF2
|
2025-05-04 13:59:38 +02:00 |
|
Loris Burth
|
53eb2cdd5d
|
removed tmp files from git index
|
2025-04-29 19:14:09 +02:00 |
|
lburth
|
118631ddce
|
fixed options
|
2025-04-29 15:09:33 +02:00 |
|
lburth
|
ea158cb8a7
|
fixed options file
|
2025-04-29 14:59:51 +02:00 |
|
Loris Burth
|
03d04a239a
|
merge conflicts
|
2025-04-29 14:09:29 +02:00 |
|
lburth
|
62f331af9e
|
blub
|
2025-04-22 16:04:31 +02:00 |
|
Loris Burth
|
fb284a1996
|
random commit
|
2025-04-22 15:58:07 +02:00 |
|
|
|
2d651dd1cc
|
diis options in parquet
|
2025-04-02 14:40:00 +02:00 |
|
|
|
2b99b154c5
|
more options in parquet
|
2025-04-01 18:18:35 +02:00 |
|
Pierre-Francois Loos
|
abf82a3453
|
working on parquet
|
2025-04-01 13:51:37 +02:00 |
|
|
|
65a84fcb5b
|
remove unnecessary files
|
2025-03-26 17:24:49 +01:00 |
|
Loris Burth
|
ff9c408f0e
|
Modification in data passing
|
2025-03-20 17:40:47 +01:00 |
|
Loris Burth
|
c551853feb
|
Adjusted default methods and options
|
2025-03-20 09:53:27 +01:00 |
|
Loris Burth
|
c80aabeab6
|
wip : arrange basis set mess and make pyopencap work for bigger basis sets
|
2025-03-19 15:41:03 +01:00 |
|
|
|
14318a2178
|
update on Parquet
|
2025-03-17 14:56:56 +01:00 |
|
|
|
10e8b9c885
|
fix merge conflict
|
2025-02-21 16:00:57 +01:00 |
|
|
|
3207b3b583
|
working on Parquet structure
|
2025-02-21 15:59:50 +01:00 |
|
Mauricio Rodriguez-Mayorga
|
af8492cead
|
Updated methods.default and options.default
|
2025-02-12 22:46:56 +01:00 |
|
Abdallah Ammar
|
b7af468f11
|
Working on s8 rep of 2e-integrals
|
2024-12-07 02:20:05 +01:00 |
|
AbdAmmar
|
1235823334
|
refact for GPU
|
2024-11-29 03:07:18 +01:00 |
|
|
|
d63472bb0b
|
fix bug in SRG
|
2024-09-11 21:40:38 +02:00 |
|
|
|
9f98f7b856
|
remove SRG-qsGW methods
|
2024-09-11 17:58:36 +02:00 |
|
|
|
e6799bdc32
|
restore default files
|
2024-07-03 16:46:18 +02:00 |
|
|
|
6a7e7fb602
|
debug TDAppBSEDynamicGW
|
2024-07-03 16:43:41 +02:00 |
|
Antoine Marie
|
04887bc569
|
minor modif
|
2023-12-14 10:15:07 +01:00 |
|
|
|
6e8f1bb81c
|
linking ufG0T0pp properly
|
2023-12-03 22:12:41 +01:00 |
|
|
|
836e244d69
|
working toward ufG0F02
|
2023-12-03 21:07:30 +01:00 |
|
Pierre-Francois Loos
|
74079b2920
|
do not track methods and options files
|
2023-11-14 14:38:20 +01:00 |
|
Pierre-Francois Loos
|
aab825a4a3
|
introduce default methods and options
|
2023-11-14 14:37:17 +01:00 |
|
Pierre-Francois Loos
|
ff8557b684
|
modify print in test
|
2023-11-14 14:31:27 +01:00 |
|
Pierre-Francois Loos
|
0bb137ed57
|
crGRPA
|
2023-11-14 13:50:53 +01:00 |
|
|
|
3318daf241
|
plenty of CC for GHF reference
|
2023-11-13 22:15:00 +01:00 |
|
|
|
ce57b4b494
|
OK with tests for now
|
2023-11-13 18:43:43 +01:00 |
|
|
|
594805d429
|
test in GT
|
2023-11-13 18:36:09 +01:00 |
|
|
|
8a5e094278
|
include test in many different things... work on progress
|
2023-11-13 16:15:15 +01:00 |
|
|
|
436231df11
|
introduce test in MP and RPA
|
2023-11-11 23:00:00 +01:00 |
|
|
|
ef528e6a3c
|
rename RMP routines and fix bug
|
2023-11-11 21:43:35 +01:00 |
|
|
|
69b76e4a77
|
script test
|
2023-11-11 21:35:55 +01:00 |
|
|
|
38998f07fb
|
working on test
|
2023-11-11 16:16:57 +01:00 |
|
|
|
e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
|
|
|
c97b609a91
|
keywords test
|
2023-11-11 10:21:49 +01:00 |
|
|
|
ddb2ccfb54
|
fix ROHF
|
2023-11-09 23:23:00 +01:00 |
|
|
|
de2ace91fc
|
bit of cleanup in qsUGW but still bug
|
2023-11-09 22:24:57 +01:00 |
|
|
|
193b99a856
|
more cleanup prints
|
2023-11-09 17:22:01 +01:00 |
|
|
|
2328204e92
|
cleanup prints
|
2023-11-09 17:04:15 +01:00 |
|
|
|
068d88aa06
|
modifs print qsGW
|
2023-11-09 09:37:21 +01:00 |
|
|
|
76646f3c4b
|
minor edit in qsUGW which does not work
|
2023-11-08 23:10:34 +01:00 |
|
|
|
d04eb0950e
|
working on qsGGW
|
2023-11-08 15:44:06 +01:00 |
|
|
|
9aa5891f60
|
modifs HF prints
|
2023-11-08 10:48:54 +01:00 |
|
