|
|
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
|
2023-12-15 13:50:05 +01:00 |
|
Pierre-Francois Loos
|
d2462ce185
|
fix length line problem
|
2023-12-15 09:57:21 +01:00 |
|
Antoine Marie
|
c429748320
|
meeting
|
2023-12-15 09:53:29 +01:00 |
|
Antoine Marie
|
f8f857ed38
|
trying to fix merge conflict
|
2023-12-14 21:44:17 +01:00 |
|
Pierre-Francois Loos
|
1c7a98ba0e
|
fix bug in PyDuck
|
2023-12-14 11:16:44 +01:00 |
|
Antoine Marie
|
889ad27c20
|
fixing nuclear energy
|
2023-12-14 10:14:00 +01:00 |
|
Antoine Marie
|
21b1bbda5c
|
fixing ufGF2
|
2023-12-14 10:10:09 +01:00 |
|
Antoine Marie
|
a259c81fa3
|
save worf unfoldGF2, still not working ...
|
2023-12-13 17:36:38 +01:00 |
|
|
|
6e8f1bb81c
|
linking ufG0T0pp properly
|
2023-12-03 22:12:41 +01:00 |
|
|
|
857d36ee77
|
missing file
|
2023-12-03 21:40:28 +01:00 |
|
|
|
dac467ede9
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-12-03 21:07:41 +01:00 |
|
|
|
836e244d69
|
working toward ufG0F02
|
2023-12-03 21:07:30 +01:00 |
|
|
|
04c70f18d8
|
minimal changes in many files
|
2023-12-03 18:47:30 +01:00 |
|
|
|
9076855abe
|
OK with ufG0T0pp
|
2023-11-30 21:21:05 +01:00 |
|
|
|
66fa14687d
|
moving screening calculation in ufG routines
|
2023-11-30 09:21:21 +01:00 |
|
|
|
43d3198381
|
trying to spin adapt ufG0T0
|
2023-11-29 22:57:50 +01:00 |
|
|
|
55e23a004d
|
OK with ufG0T0pp
|
2023-11-29 17:21:36 +01:00 |
|
|
|
d8950051e8
|
working on ufG0T0pp
|
2023-11-29 17:16:33 +01:00 |
|
|
|
83c1e8de49
|
fix bug in sort_ppRPA
|
2023-11-29 16:23:49 +01:00 |
|
|
|
19fd073ab9
|
fix bug in sort_ppRPA
|
2023-11-29 16:20:53 +01:00 |
|
|
|
8469a6b91c
|
ufG0T0pp
|
2023-11-28 19:15:39 +01:00 |
|
Pierre-Francois Loos
|
370ddf6c16
|
modified print again
|
2023-11-28 14:44:26 +01:00 |
|
|
|
f89d54c59b
|
correct big bug in HF search
|
2023-11-28 10:40:15 +01:00 |
|
|
|
337a950172
|
cleanup again in print
|
2023-11-27 23:25:10 +01:00 |
|
Pierre-Francois Loos
|
c46ab4558b
|
big cleanup for print
|
2023-11-27 14:29:42 +01:00 |
|
Antoine Marie
|
576d1f4b1a
|
print error in ufGW
|
2023-11-27 13:43:18 +01:00 |
|
3950
|
2347614045
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-11-27 13:38:01 +01:00 |
|
3950
|
96bc07076f
|
error in allocate and error in print ufGW
|
2023-11-27 13:37:37 +01:00 |
|
Pierre-Francois Loos
|
cdb9220872
|
cleanup qsGW
|
2023-11-27 13:30:53 +01:00 |
|
3950
|
be477eb826
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-11-27 11:06:52 +01:00 |
|
Pierre-Francois Loos
|
39b8b8d6f1
|
ok with ufGW et al
|
2023-11-27 11:06:33 +01:00 |
|
3950
|
e6427bdc05
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-11-27 10:49:27 +01:00 |
|
Pierre-Francois Loos
|
f7373f571b
|
bug in print ufGW
|
2023-11-27 10:49:13 +01:00 |
|
Pierre-Francois Loos
|
0d32c305bf
|
timing in ufGW
|
2023-11-27 10:17:14 +01:00 |
|
3950
|
59789d873c
|
commit RG0W0
|
2023-11-27 10:02:33 +01:00 |
|
Pierre-Francois Loos
|
8a7e9ae90d
|
timing in ufG0W0
|
2023-11-27 09:56:32 +01:00 |
|
|
|
1f8a2d2b13
|
fix non-TDA print in ufGW
|
2023-11-25 12:36:38 +01:00 |
|
|
|
5d74b8073a
|
cleaning up ufGW
|
2023-11-24 15:31:29 +01:00 |
|
|
|
3f12eb8188
|
dgemm for GHF AOtoMO transformation
|
2023-11-24 10:51:31 +01:00 |
|
|
|
a37cfb496e
|
clean up AOtoMO transform
|
2023-11-22 17:02:46 +01:00 |
|
|
|
fc0d471481
|
cleaning up AOtoMO transformation for RHF and UHF
|
2023-11-22 16:20:14 +01:00 |
|
|
|
05d11b3f26
|
fix bug in AOtoMO transform for UHF
|
2023-11-22 14:54:05 +01:00 |
|
|
|
ebd00ae525
|
clean up print excitation energy
|
2023-11-22 10:07:23 +01:00 |
|
|
|
f30c5a9cb1
|
there is a bug in UG0W0
|
2023-11-20 21:34:08 +01:00 |
|
|
|
09a33729fe
|
rename printing routines
|
2023-11-20 17:42:50 +01:00 |
|
|
|
3c1553fd57
|
small modifs in HF
|
2023-11-20 14:57:45 +01:00 |
|
|
|
9388a0d290
|
adding S2 in qsGGW and qsUGW
|
2023-11-20 12:03:36 +01:00 |
|
|
|
dd164400fb
|
cleaning up collinearity test
|
2023-11-18 22:40:07 +01:00 |
|
Abdallah Ammar
|
395f1abf9a
|
added <Si Sj>
|
2023-11-17 14:00:39 +01:00 |
|
Abdallah Ammar
|
1803f1d454
|
fixed bug in S^2
|
2023-11-17 11:58:55 +01:00 |
|
Abdallah Ammar
|
1e21d8ff56
|
fixed bug in Spin-GHF
|
2023-11-17 11:08:38 +01:00 |
|
Abdallah Ammar
|
6d485d364d
|
fixed confl
|
2023-11-17 10:55:59 +01:00 |
|
Abdallah Ammar
|
5e93c8bcc4
|
v1 of test col
|
2023-11-17 10:54:53 +01:00 |
|
Abdallah Ammar
|
df72721855
|
v0 of collinearity matrix
|
2023-11-17 08:48:23 +01:00 |
|
|
|
d5e7be1500
|
fix scf convergence issues in RHF, UHF, ROHF and GHF
|
2023-11-17 00:26:44 +01:00 |
|
|
|
3e8b3ab6da
|
more clean up in GHF print
|
2023-11-16 19:45:02 +01:00 |
|
|
|
0aabc1a5f4
|
clean up S^2 GHF
|
2023-11-16 19:38:32 +01:00 |
|
AbdAmmar
|
3f7c1f3982
|
Merge branch 'abd' into master
|
2023-11-16 15:52:06 +01:00 |
|
Pierre-Francois Loos
|
8a92a53e7c
|
latest S2 version for abd
|
2023-11-16 13:51:43 +01:00 |
|
Pierre-Francois Loos
|
450672c825
|
saving work
|
2023-11-16 13:32:31 +01:00 |
|
