PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
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1,331 Commits 5 Branches 1 Tag 21 MiB
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1331 Commits

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Author SHA1 Message Date
Abdallah Ammar
ab4cca296e fixed openmp bug 2024-09-11 10:51:37 +02:00
Abdallah Ammar
b329da2d1c Merge branch 'master' of https://github.com/pfloos/QuAcK 2024-09-11 10:43:29 +02:00
Abdallah Ammar
abc74b8ced opt in RGW_excitation_density 2024-09-11 10:43:07 +02:00
pfloos
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
pfloos
e2617c1113 debugging AC@BSE 2024-09-09 20:49:35 +02:00
pfloos
0cbd4fb10f create G routines and remove duplicated code 2024-09-08 17:23:23 +02:00
pfloos
b6652240d3 GG0T0pp 2024-09-08 17:15:27 +02:00
pfloos
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
pfloos
f85bd15e03 creating new routines gor G branch in RPA, LR, GF and GW 2024-09-06 22:14:51 +02:00
pfloos
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
pfloos
4ca7fff02f renaming in GT 2024-09-03 16:44:57 +02:00
pfloos
85393db27f renaming in GF module 2024-09-03 16:28:18 +02:00
pfloos
ede79d9ff4 renaming in GW module 2024-09-03 16:06:09 +02:00
pfloos
c05432416e pCCD 2024-09-03 15:00:50 +02:00
pfloos
bbbf50e146 ok with pCCD for now 2024-09-03 11:39:57 +02:00
pfloos
4cfe6ddb39 ok with pCCD for now 2024-09-03 11:35:21 +02:00
pfloos
348577f72a debug OO-pCCD 2024-09-03 10:59:54 +02:00
pfloos
6a829f0cad creating routines for pCCD 2024-09-03 09:03:17 +02:00