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 |
|
Abdallah Ammar
|
c06871a0ff
|
introduce nBas_MOs in RGW
|
2024-08-29 00:00:41 +02:00 |
|
Abdallah Ammar
|
0366561ce3
|
introduce nBas_MOs in RGF
|
2024-08-28 21:11:05 +02:00 |
|
Abdallah Ammar
|
d7403a946b
|
introduce nBas_MOs in RCI
|
2024-08-28 20:01:24 +02:00 |
|
Abdallah Ammar
|
e91ef9dfeb
|
introduce nBas_MOs in RCC
|
2024-08-28 19:52:07 +02:00 |
|
Abdallah Ammar
|
a4eb01b589
|
introduce nBas_MOs in RHF_search
|
2024-08-28 19:22:06 +02:00 |
|
Abdallah Ammar
|
56db8456b9
|
introduce nBas_MOs in AOtoMO_ERI_RHF
|
2024-08-28 18:59:55 +02:00 |
|
Abdallah Ammar
|
d823cdcd20
|
introduce nBas_MOs in ROHF
|
2024-08-28 18:39:51 +02:00 |
|
Abdallah Ammar
|
de867f2b54
|
introduce nBas_MOs in RHF
|
2024-08-28 17:27:46 +02:00 |
|
Abdallah Ammar
|
567e77dd4a
|
ERI dat -> binary
|
2024-08-28 15:07:20 +02:00 |
|
Abdallah Ammar
|
368cd7adf9
|
OpenMP for tmp_m in GW_ppBSE_static_kernel_C
|
2024-08-22 18:35:17 +02:00 |
|
Abdallah Ammar
|
675fc77acc
|
rm timing
|
2024-08-22 18:27:52 +02:00 |
|
Abdallah Ammar
|
adf05c13ee
|
OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2
|
2024-08-22 18:15:47 +02:00 |
|
Abdallah Ammar
|
14e95287f6
|
OpenMP in ppLR_C for ispin = 1
|
2024-08-22 18:15:11 +02:00 |
|
Abdallah Ammar
|
8e26c35826
|
added Olympe comf
|
2024-08-22 16:48:15 +02:00 |
|
Abdallah Ammar
|
af65a4d69c
|
GW_ppBSE_static_kernel_C for ispin = 2
|
2024-08-22 16:44:16 +02:00 |
|
Abdallah Ammar
|
bb4729192e
|
GW_ppBSE_static_kernel_C for ispin = 1
|
2024-08-22 15:23:08 +02:00 |
|
Abdallah Ammar
|
992e3dff4b
|
optim in AdAt
|
2024-08-21 13:51:12 +02:00 |
|
Abdallah Ammar
|
a1786b2ade
|
rm print ispin
|
2024-08-21 09:13:25 +02:00 |
|
Abdallah Ammar
|
8e6b5ed103
|
rm print ispin
|
2024-08-21 09:12:22 +02:00 |
|
Abdallah Ammar
|
5a738f00b9
|
OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
|
2024-08-21 09:06:00 +02:00 |
|
Abdallah Ammar
|
4fadf5c1bb
|
OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
|
2024-08-21 09:03:40 +02:00 |
|
Abdallah Ammar
|
c9fa0470aa
|
rm time printing
|
2024-08-19 19:32:33 +02:00 |
|
Abdallah Ammar
|
635e7ae457
|
rho1 & rho2: use DGEMM instead of OpenMP
|
2024-08-19 19:22:37 +02:00 |
|
Abdallah Ammar
|
50bfb261ca
|
add OpenMP + Collapse
|
2024-08-19 18:44:03 +02:00 |
|
Abdallah Ammar
|
989bd99f17
|
saving tmp
|
2024-08-19 18:11:39 +02:00 |
|
|
|
7643ef3c2f
|
debug grad and code hessian in pccd
|
2024-08-18 22:44:58 +02:00 |
|
|
|
68826076cc
|
implement energy and gradient in pCCD
|
2024-08-18 16:00:46 +02:00 |
|
|
|
42565f95f1
|
implement 1RDM and 2RDM for pCCD
|
2024-08-16 19:05:11 +02:00 |
|
|
|
0283032a52
|
saving working in static ppBSE@GF2
|
2024-07-11 09:51:44 +02:00 |
|
|
|
74149ca15b
|
saving work
|
2024-07-04 15:32:38 +02:00 |
|
Pierre-Francois Loos
|
a972877eac
|
looking for wrong sign
|
2024-07-04 14:11:04 +02:00 |
|
Pierre-Francois Loos
|
719de655cc
|
saving work in ppBSE
|
2024-07-04 13:59:06 +02:00 |
|
Pierre-Francois Loos
|
6caba52805
|
working on dBSE beyond TDA
|
2024-07-04 13:21:45 +02:00 |
|
Pierre-Francois Loos
|
8db4d285f7
|
ppBSE2 beyond TDA
|
2024-07-04 11:22:41 +02:00 |
|
Pierre-Francois Loos
|
2a668b4d40
|
pp-dBSE beyond TDA
|
2024-07-04 10:41:57 +02:00 |
|
Antoine Marie
|
38a83e4a1d
|
change one print in ppLR to allow for more decimals
|
2024-07-03 17:06:54 +02:00 |
|
|
|
7a1238669d
|
stop .dat print in GW
|
2024-07-03 17:00:12 +02:00 |
|
Antoine Marie
|
e671874b5a
|
comment old print in pprpa
|
2024-07-03 16:48:39 +02:00 |
|
|
|
6a7e7fb602
|
debug TDAppBSEDynamicGW
|
2024-07-03 16:43:41 +02:00 |
|
Pierre-Francois Loos
|
5c5c1aa6d6
|
modifs with antoine
|
2024-07-02 14:41:12 +02:00 |
|
Pierre-Francois Loos
|
a2a63862c1
|
saving cRHF
|
2024-04-22 15:59:02 +02:00 |
|
Pierre-Francois Loos
|
7e633ed6da
|
CAP integrals
|
2024-04-22 15:35:15 +02:00 |
|
|
|
6a00d176df
|
start cRHF
|
2024-04-21 22:29:18 +02:00 |
|
|
|
cea30b737c
|
start cRHF
|
2024-04-21 22:29:07 +02:00 |
|
|
|
1e06c7eb45
|
ok with GW+C
|
2024-02-21 21:57:48 +01:00 |
|
|
|
c055cd8521
|
fix bug in GW+C
|
2024-02-21 20:55:10 +01:00 |
|
Pierre-Francois Loos
|
4f07be96f7
|
RGWC
|
2024-02-21 17:49:43 +01:00 |
|
Pierre-Francois Loos
|
6cff335591
|
debugging GW+C
|
2024-02-21 16:32:13 +01:00 |
|
|
|
6027b12ce2
|
GW+C
|
2024-02-19 14:08:50 +01:00 |
|
|
|
940544b16f
|
save GWC
|
2024-02-08 23:04:27 +01:00 |
|
|
|
a40b49fe9e
|
samll modifs in GW+C
|
2024-02-08 19:21:29 +01:00 |
|
Pierre-Francois Loos
|
0e974dcfdb
|
clean up RGWC
|
2024-02-08 16:42:44 +01:00 |
|
Pierre-Francois Loos
|
959cc22535
|
fix GW+C
|
2024-02-02 17:23:26 +01:00 |
|
|
|
5b704e91ea
|
small changes in cumulant
|
2024-01-31 23:15:13 +01:00 |
|
|
|
990cf8462b
|
cleaning up GW+C
|
2024-01-30 12:06:21 +01:00 |
|
|
|
437c5d19c1
|
remove useless routine
|
2024-01-30 10:16:42 +01:00 |
|
|
|
5562c341f6
|
fix GW+C spectral function
|
2024-01-29 23:01:10 +01:00 |
|
|
|
6680cc84dd
|
GW+C spectral function
|
2024-01-29 17:20:57 +01:00 |
|
|
|
c2fc694fdb
|
GW spectal function
|
2024-01-29 15:23:34 +01:00 |
|
|
|
7f4268a185
|
GW_ImSigC.f90
|
2024-01-29 15:19:30 +01:00 |
|
|
|
a1286af824
|
additional geometries
|
2024-01-18 22:31:16 +01:00 |
|
|
|
ff14632ddc
|
add GW+C in evGW
|
2024-01-18 17:38:05 +01:00 |
|
|
|
26afce35ca
|
adding SRG-qsGW+C
|
2024-01-18 12:04:34 +01:00 |
|
|
|
87245a33e2
|
RGW+C
|
2024-01-18 11:53:20 +01:00 |
|
|
|
e277931d14
|
RGW+C
|
2024-01-18 11:53:02 +01:00 |
|
|
|
3d5f60139e
|
GW+C
|
2024-01-17 18:40:21 +01:00 |
|
|
|
1230938316
|
fix HOMO LUMO print in GG0W0
|
2023-12-31 11:35:56 +01:00 |
|
|
|
e691860b7d
|
SRG-qsUGW
|
2023-12-26 19:54:04 +01:00 |
|
|
|
39edb33dcb
|
change print HOMO LUMO in UHF and G0W0
|
2023-12-26 12:37:56 +01:00 |
|
Antoine Marie
|
ec9426005a
|
zeroth order in ufGT
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2023-12-15 13:50:05 +01:00 |
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