|
|
c1107474ff
|
more cleaning
|
2024-09-11 10:13:11 +02:00 |
|
Abdallah Ammar
|
f04ea269da
|
more optim in BSE (davidson) kernels
|
2024-09-11 09:51:07 +02:00 |
|
Abdallah Ammar
|
ee2fa09dda
|
optimized ppBSE kernels for Davidson: ispin = 2 + ERI access improv
|
2024-09-11 01:36:42 +02:00 |
|
Abdallah Ammar
|
0deffa8638
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2024-09-11 00:25:47 +02:00 |
|
Abdallah Ammar
|
13d9ce5eda
|
optimized ppBSE kernels for Davidson
|
2024-09-11 00:25:42 +02:00 |
|
Pierre-Francois Loos
|
34fba9ed9c
|
remove RMP3
|
2024-09-10 17:08:16 +02:00 |
|
Pierre-Francois Loos
|
66c59f85a1
|
remove unnecessary code in AOtoMO
|
2024-09-10 17:05:03 +02:00 |
|
Pierre-Francois Loos
|
ba54a465a7
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-10 16:44:05 +02:00 |
|
Pierre-Francois Loos
|
66dfcd6ae7
|
move orthogonalization matrix
|
2024-09-10 16:43:58 +02:00 |
|
Abdallah Ammar
|
4f24625c9d
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2024-09-10 16:27:52 +02:00 |
|
Abdallah Ammar
|
0d8601d0e2
|
Davidson refact + add BSEpp@GW kernels (naive version)
|
2024-09-10 16:27:49 +02:00 |
|
Pierre-Francois Loos
|
d55584295d
|
more cleanup (dity up)
|
2024-09-10 15:11:06 +02:00 |
|
Pierre-Francois Loos
|
e01b6bedd1
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-10 14:35:52 +02:00 |
|
Pierre-Francois Loos
|
055fd3712a
|
karlsruhe XBS version
|
2024-09-10 14:35:45 +02:00 |
|
Abdallah Ammar
|
33439ca350
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2024-09-10 10:13:55 +02:00 |
|
Abdallah Ammar
|
bb337206eb
|
refactoring in Davidson
|
2024-09-10 10:13:50 +02:00 |
|
Pierre-Francois Loos
|
826d80d594
|
more cleanup
|
2024-09-10 09:40:22 +02:00 |
|
Pierre-Francois Loos
|
65ba14706c
|
cleanup in RG0W0
|
2024-09-10 09:34:46 +02:00 |
|
|
|
e2617c1113
|
debugging AC@BSE
|
2024-09-09 20:49:35 +02:00 |
|
|
|
0cbd4fb10f
|
create G routines and remove duplicated code
|
2024-09-08 17:23:23 +02:00 |
|
|
|
b6652240d3
|
GG0T0pp
|
2024-09-08 17:15:27 +02:00 |
|
|
|
d5a396200e
|
remove redundant code
|
2024-09-08 16:19:03 +02:00 |
|
Abdallah Ammar
|
8c01e47080
|
reduce lines to <= 132 char
|
2024-09-08 16:11:34 +02:00 |
|
Abdallah Ammar
|
9e5c2c629f
|
rm olympe by default
|
2024-09-07 14:02:43 +02:00 |
|
Abdallah Ammar
|
3142c59066
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2024-09-07 13:59:20 +02:00 |
|
Abdallah Ammar
|
178cf40214
|
added Davidson for ppLR_RG0T0pp
|
2024-09-07 13:59:15 +02:00 |
|
|
|
f85bd15e03
|
creating new routines gor G branch in RPA, LR, GF and GW
|
2024-09-06 22:14:51 +02:00 |
|
|
|
27f14363c7
|
phGLR subroutines
|
2024-09-06 21:35:42 +02:00 |
|
Antoine Marie
|
b9da29a020
|
openmp in ppbse@gf2
|
2024-09-06 20:54:12 +02:00 |
|
Antoine Marie
|
4134aadac5
|
fixed ppBSE@GF2, still need to add openMP on loops
|
2024-09-06 20:40:54 +02:00 |
|
Pierre-Francois Loos
|
cd25d07f6f
|
ebugging GF2 ppBSE spin adaptation
|
2024-09-06 16:16:16 +02:00 |
|
Pierre-Francois Loos
|
c9a269cbb6
|
ppBSE@GF2@GHF
|
2024-09-06 15:54:24 +02:00 |
|
Antoine Marie
|
07a625d854
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-06 15:22:51 +02:00 |
|
Pierre-Francois Loos
|
fa69888f48
|
ppBSE@GW@GHF
|
2024-09-06 13:47:15 +02:00 |
|
Antoine Marie
|
95a7372e2f
|
rename BSE files in GF2
|
2024-09-06 11:50:43 +02:00 |
|
Antoine Marie
|
3111666d15
|
openMP implementation of the VV block for ppBSE@GF2
|
2024-09-06 11:26:47 +02:00 |
|
Pierre-Francois Loos
|
2fd6158722
|
small print again
|
2024-09-04 16:17:44 +02:00 |
|
Pierre-Francois Loos
|
4d022994c9
|
small print
|
2024-09-04 16:16:29 +02:00 |
|
Abdallah Ammar
|
4a6b95aac7
|
added local svd
|
2024-09-04 08:22:03 +02:00 |
|
|
|
4ca7fff02f
|
renaming in GT
|
2024-09-03 16:44:57 +02:00 |
|
|
|
85393db27f
|
renaming in GF module
|
2024-09-03 16:28:18 +02:00 |
|
|
|
ede79d9ff4
|
renaming in GW module
|
2024-09-03 16:06:09 +02:00 |
|
|
|
c05432416e
|
pCCD
|
2024-09-03 15:00:50 +02:00 |
|
|
|
bbbf50e146
|
ok with pCCD for now
|
2024-09-03 11:39:57 +02:00 |
|
|
|
4cfe6ddb39
|
ok with pCCD for now
|
2024-09-03 11:35:21 +02:00 |
|
|
|
348577f72a
|
debug OO-pCCD
|
2024-09-03 10:59:54 +02:00 |
|
|
|
6a829f0cad
|
creating routines for pCCD
|
2024-09-03 09:03:17 +02:00 |
|
|
|
6a6078ac7e
|
passing Fock matrix and others in G branch
|
2024-09-02 22:39:00 +02:00 |
|
|
|
a90e6203ec
|
passing Fock matrix and others in U branch
|
2024-09-02 22:35:46 +02:00 |
|
|
|
fda6a45276
|
passing Fock matrix and others in R branch
|
2024-09-02 22:18:53 +02:00 |
|
