|
|
8f94e0abdd
|
clean up in ccG0W0
|
2024-09-17 20:15:06 +02:00 |
|
|
|
0e43294211
|
clean up in ccG0W0
|
2024-09-17 20:13:18 +02:00 |
|
|
|
42f5439924
|
ccG0W0 with minimal memory and DIIS
|
2024-09-17 19:12:45 +02:00 |
|
Pierre-Francois Loos
|
2fd282fcce
|
saving wok in ccGW
|
2024-09-17 17:17:57 +02:00 |
|
Pierre-Francois Loos
|
8b7c715811
|
more efficient ccG0W0
|
2024-09-17 16:39:38 +02:00 |
|
Pierre-Francois Loos
|
4fa5706b90
|
ccRG0W0
|
2024-09-17 14:31:48 +02:00 |
|
|
|
5fa70be11e
|
ok with ccGW
|
2024-09-17 09:10:16 +02:00 |
|
|
|
6ad0cedc6e
|
saving work in CCGW
|
2024-09-16 23:32:38 +02:00 |
|
|
|
94f5fd416f
|
CC-based GW
|
2024-09-16 22:30:23 +02:00 |
|
Pierre-Francois Loos
|
81257ad362
|
working in CCGW
|
2024-09-16 16:00:04 +02:00 |
|
Pierre-Francois Loos
|
4d66fbc20d
|
working in CCGW
|
2024-09-16 15:59:16 +02:00 |
|
Pierre-Francois Loos
|
37d312c789
|
ppBSE upfolded
|
2024-09-16 11:00:19 +02:00 |
|
|
|
32998c8a32
|
symmetrized upfolded phBSE scheme
|
2024-09-14 23:25:38 +02:00 |
|
|
|
c03e607ede
|
ppBSE upfolded written
|
2024-09-13 23:22:48 +02:00 |
|
Pierre-Francois Loos
|
767db708c9
|
working on ufBSE
|
2024-09-13 16:22:15 +02:00 |
|
Pierre-Francois Loos
|
180ed63d74
|
fix bug
|
2024-09-13 09:52:31 +02:00 |
|
Pierre-Francois Loos
|
77fea9a9bd
|
redefine ppLR matrix
|
2024-09-13 09:33:43 +02:00 |
|
|
|
647f27fb62
|
ok with RG0T0pp now
|
2024-09-12 22:01:06 +02:00 |
|
|
|
8ec7d3d170
|
new routine to fix GTpp
|
2024-09-12 20:10:02 +02:00 |
|
Pierre-Francois Loos
|
6290634d87
|
fix bug in sort_ppRPA
|
2024-09-12 17:14:04 +02:00 |
|
Pierre-Francois Loos
|
ff7cff0963
|
fix bug in ppBSE dynamic kernel and subroutine names
|
2024-09-12 15:46:11 +02:00 |
|
|
|
90cc34c81a
|
forget print file
|
2024-09-11 22:14:30 +02:00 |
|
|
|
568507a183
|
ok for now with SRG
|
2024-09-11 22:13:45 +02:00 |
|
|
|
d1c29af200
|
fix bug in SRG in U branch
|
2024-09-11 21:58:25 +02:00 |
|
|
|
d63472bb0b
|
fix bug in SRG
|
2024-09-11 21:40:38 +02:00 |
|
|
|
bf77863d6c
|
QP search for SRG done
|
2024-09-11 20:35:07 +02:00 |
|
|
|
04a42701e2
|
working on SRG for GW
|
2024-09-11 18:41:27 +02:00 |
|
|
|
6a7b0337d9
|
remove more SRG
|
2024-09-11 17:59:28 +02:00 |
|
|
|
9f98f7b856
|
remove SRG-qsGW methods
|
2024-09-11 17:58:36 +02:00 |
|
|
|
c2d92e2299
|
UGW_SRG
|
2024-09-11 17:21:43 +02:00 |
|
|
|
da7bdcd809
|
fusion SRG into qsGW
|
2024-09-11 15:09:40 +02:00 |
|
|
|
9ce21a9d2b
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-11 11:39:13 +02:00 |
|
|
|
eb6f35a799
|
starting cleaning SRG
|
2024-09-11 11:39:03 +02:00 |
|
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 |
|
|
|
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 |
|
|
|
0f9846b4f2
|
clean up format
|
2024-09-01 21:42:10 +02:00 |
|
Abdallah Ammar
|
9d2a6eee0b
|
udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb
|
2024-09-01 15:29:33 +02:00 |
|
Abdallah Ammar
|
4d8adcd6a2
|
fixed bug in RMP call
|
2024-09-01 15:07:01 +02:00 |
|
Abdallah Ammar
|
20875a51a4
|
fixed conf in pCCD
|
2024-09-01 14:33:36 +02:00 |
|
Abdallah Ammar
|
5925fb73bc
|
RHF in nOrb representation has been tested
|
2024-09-01 13:50:29 +02:00 |
|
Abdallah Ammar
|
294ff753ac
|
few modifs
|
2024-08-31 13:30:34 +02:00 |
|
Abdallah Ammar
|
2c312cfc57
|
v0 of FeatherBench
|
2024-08-30 20:15:39 +02:00 |
|
AbdAmmar
|
2ca8557cb3
|
Merge pull request #8 from pfloos/master
impose biorthogonality in GT to be able to generate reference values for benchmarking
|
2024-08-30 19:29:20 +02:00 |
|
AbdAmmar
|
eb6e0bcc02
|
added non-sym diag with biorthog condition
|
2024-08-30 19:10:54 +02:00 |
|
Pierre-Francois Loos
|
08bf6632df
|
saving work in pCCD
|
2024-08-30 16:26:59 +02:00 |
|
|
|
9910e6e889
|
working on pCCD
|
2024-08-29 19:21:25 +02:00 |
|
Abdallah Ammar
|
8d7fb2a292
|
few modifs in QuAck tests
|
2024-08-29 15:19:16 +02:00 |
|
Abdallah Ammar
|
0b28512edc
|
fixed small bugs
|
2024-08-29 14:05:21 +02:00 |
|
Abdallah Ammar
|
c25e934e8b
|
introduce nBas_MOs in RGT
|
2024-08-29 00:47:12 +02:00 |
|
