|
|
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 |
|
Abdallah Ammar
|
d168ef88f4
|
fixed conf
|
2023-11-16 13:24:24 +01:00 |
|
AbdAmmar
|
1c422cdb19
|
Merge branch 'abd' into master
|
2023-11-16 12:50:34 +01:00 |
|
Abdallah Ammar
|
4300a2481c
|
v0 of S
|
2023-11-16 12:38:00 +01:00 |
|
|
|
bfeb09d783
|
saving work
|
2023-11-15 22:32:45 +01:00 |
|
|
|
7a7f3888a2
|
S components for UHF
|
2023-11-15 21:58:32 +01:00 |
|
|
|
bf1eeb0b8e
|
still working on GHF
|
2023-11-15 18:00:04 +01:00 |
|
|
|
11bdaf39b8
|
rename print GF2
|
2023-11-15 10:17:58 +01:00 |
|
|
|
5ccb8ebdc5
|
trying to fix collinearity test
|
2023-11-15 00:52:12 +01:00 |
|
|
|
d22ee6a560
|
remove silly warning in print
|
2023-11-14 22:00:23 +01:00 |
|
Pierre-Francois Loos
|
5ebe76056d
|
working on collinearity test
|
2023-11-14 16:57:47 +01:00 |
|
Pierre-Francois Loos
|
ff8557b684
|
modify print in test
|
2023-11-14 14:31:27 +01:00 |
|
Pierre-Francois Loos
|
0bb137ed57
|
crGRPA
|
2023-11-14 13:50:53 +01:00 |
|
|
|
3318daf241
|
plenty of CC for GHF reference
|
2023-11-13 22:15:00 +01:00 |
|
|
|
ce57b4b494
|
OK with tests for now
|
2023-11-13 18:43:43 +01:00 |
|
|
|
594805d429
|
test in GT
|
2023-11-13 18:36:09 +01:00 |
|
|
|
976d2b0c54
|
saving work: test in GW
|
2023-11-13 17:39:30 +01:00 |
|
|
|
8a5e094278
|
include test in many different things... work on progress
|
2023-11-13 16:15:15 +01:00 |
|
Abdallah Ammar
|
8ba6e368fa
|
added Sz, Sz^2 and S^2 for GHF
|
2023-11-13 09:13:58 +01:00 |
|
|
|
ae21a778c1
|
add more test in HF
|
2023-11-12 23:02:20 +01:00 |
|
|
|
09992dba9d
|
full string print in test
|
2023-11-12 22:42:09 +01:00 |
|
|
|
78cb8f30b4
|
new molecules
|
2023-11-11 23:03:11 +01:00 |
|
|
|
436231df11
|
introduce test in MP and RPA
|
2023-11-11 23:00:00 +01:00 |
|
|
|
ef528e6a3c
|
rename RMP routines and fix bug
|
2023-11-11 21:43:35 +01:00 |
|
|
|
38998f07fb
|
working on test
|
2023-11-11 16:16:57 +01:00 |
|
|
|
e67faaf935
|
dump values
|
2023-11-11 12:03:09 +01:00 |
|
|
|
e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
|
|
|
a528f819b1
|
introducing test in HF routines
|
2023-11-11 10:21:00 +01:00 |
|
|
|
821265a7aa
|
rename AOtoMO and MOtoAO
|
2023-11-10 17:22:51 +01:00 |
|
Pierre-Francois Loos
|
717138f363
|
starting cleaning up the unrestricted branch
|
2023-11-10 14:37:49 +01:00 |
|
|
|
ddb2ccfb54
|
fix ROHF
|
2023-11-09 23:23:00 +01:00 |
|
|
|
de2ace91fc
|
bit of cleanup in qsUGW but still bug
|
2023-11-09 22:24:57 +01:00 |
|
|
|
77a54456e9
|
fix dipole bug in qsGW
|
2023-11-09 17:38:30 +01:00 |
|
|
|
193b99a856
|
more cleanup prints
|
2023-11-09 17:22:01 +01:00 |
|
|
|
2328204e92
|
cleanup prints
|
2023-11-09 17:04:15 +01:00 |
|
|
|
068d88aa06
|
modifs print qsGW
|
2023-11-09 09:37:21 +01:00 |
|
|
|
60b214a560
|
rename GW routines
|
2023-11-09 09:03:56 +01:00 |
|
|
|
76646f3c4b
|
minor edit in qsUGW which does not work
|
2023-11-08 23:10:34 +01:00 |
|
|
|
39d58d9eb5
|
AO <-> MO modifs
|
2023-11-08 22:59:13 +01:00 |
|
|
|
94cc75309e
|
AO <-> MO modifs
|
2023-11-08 22:58:55 +01:00 |
|
|
|
67f8fcd0da
|
print qsGGW
|
2023-11-08 21:24:56 +01:00 |
|
|
|
d04eb0950e
|
working on qsGGW
|
2023-11-08 15:44:06 +01:00 |
|
Pierre-Francois Loos
|
8fd6f6361e
|
adding qsGGW
|
2023-11-08 10:49:26 +01:00 |
|
|
|
9aa5891f60
|
modifs HF prints
|
2023-11-08 10:48:54 +01:00 |
|
Pierre-Francois Loos
|
9fcd61c62e
|
exp rot in UHF search as well
|
2023-11-07 16:47:34 +01:00 |
|
Pierre-Francois Loos
|
b794290c96
|
fix bug in GHF search
|
2023-11-07 16:11:01 +01:00 |
|
Pierre-Francois Loos
|
66f6890082
|
routines for exponential of matrices
|
2023-11-07 10:25:52 +01:00 |
|
Pierre-Francois Loos
|
8554099673
|
add ENuc in print of HF search
|
2023-11-06 11:57:09 +01:00 |
|
Pierre-Francois Loos
|
2b5a08fd87
|
fix ufG0W0
|
2023-11-06 11:07:20 +01:00 |
|
|
|
849bb698f1
|
ok for now with search
|
2023-11-04 16:59:54 +01:00 |
|
|
|
925dc64bc8
|
RHF, UHF, and GHF search seem to work
|
2023-11-04 15:43:01 +01:00 |
|
|
|
7847710059
|
GHF search
|
2023-11-04 15:17:39 +01:00 |
|
|
|
67abf13740
|
RHF earch seems to work
|
2023-11-04 12:02:38 +01:00 |
|
|
|
3b958f5610
|
HF solution search
|
2023-11-03 19:48:12 +01:00 |
|
|
|
17ce993aa2
|
RHF search
|
2023-11-03 15:56:18 +01:00 |
|
|
|
1c41994006
|
scaling down the eigenvalues in stability analysis
|
2023-11-03 14:17:30 +01:00 |
|
Pierre-Francois Loos
|
450730a5af
|
add missing file
|
2023-11-03 14:10:41 +01:00 |
|
Pierre-Francois Loos
|
7d9e68287c
|
cleanup a bit for SRGGW
|
2023-11-02 16:57:45 +01:00 |
|
Pierre-Francois Loos
|
ffe8065339
|
fix GM correlation energy in SRG
|
2023-11-02 16:53:07 +01:00 |
|
Pierre-Francois Loos
|
4c9841c5cd
|
evGGF2 and evGGW
|
2023-10-27 13:56:53 +02:00 |
|
Pierre-Francois Loos
|
a60aa8d8ee
|
GMP3 and GG0F2
|
2023-10-27 13:35:10 +02:00 |
|
|
|
c7093e0c2c
|
BSE@GHF
|
2023-10-26 23:28:53 +02:00 |
|
|
|
7e08e6abbd
|
GMP2
|
2023-10-26 22:24:22 +02:00 |
|
|
|
5bf12265b5
|
S^2 in GHF
|
2023-10-26 22:07:55 +02:00 |
|
|
|
9d28c496b9
|
print GHF
|
2023-10-26 21:32:34 +02:00 |
|
|
|
16f7366e36
|
cleaning GHF code
|
2023-10-26 19:27:30 +02:00 |
|
Pierre-Francois Loos
|
5b8c0d542c
|
post-GHF methods
|
2023-10-26 18:00:16 +02:00 |
|
Pierre-Francois Loos
|
7578468081
|
first draft of GHF code
|
2023-10-26 14:01:15 +02:00 |
|
|
|
61261fbcef
|
saving work in GHF
|
2023-10-26 12:13:03 +02:00 |
|
|
|
90508131e3
|
working on GHF
|
2023-10-26 09:35:48 +02:00 |
|
|
|
e6e46c36a5
|
GHF under progress
|
2023-10-25 23:05:08 +02:00 |
|
|
|
0b892dbe31
|
restructuration QuAcK for restricted and unrestricted branches
|
2023-10-25 21:38:20 +02:00 |
|
|
|
4d8b25dfea
|
add QP search in UG0W0 and evUGW
|
2023-10-25 13:19:21 +02:00 |
|
|
|
1be31c72f4
|
fix for real bug in AOtoMO transform for unrestricted case
|
2023-10-25 10:38:29 +02:00 |
|
|
|
5d0441e850
|
fix bug in qsUGW and evUGW
|
2023-10-25 00:05:17 +02:00 |
|
Pierre-Francois Loos
|
1084fcebea
|
fix bug... maybe
|
2023-10-24 17:03:41 +02:00 |
|
Pierre-Francois Loos
|
95a3715a3f
|
fix UHF
|
2023-10-24 14:39:02 +02:00 |
|
|
|
83e5c9b07c
|
fix bug in UG0W0
|
2023-10-23 21:36:07 +02:00 |
|
|
|
120377f611
|
new LR convention in SRG-qsGW
|
2023-10-04 16:07:29 +02:00 |
|
|
|
be16946f90
|
eta is internal parameter in plots
|
2023-10-04 08:41:54 +02:00 |
|
|
|
28e8b5c2cc
|
remove ROpCCD
|
2023-10-02 21:54:10 +02:00 |
|
|
|
665f494dd5
|
fix QP graph everywhere
|
2023-10-02 21:45:02 +02:00 |
|
|
|
354afba786
|
fix QP graph everywhere
|
2023-10-02 21:41:37 +02:00 |
|
|
|
cf3b2cba58
|
fix QP graph in GW
|
2023-10-02 21:37:25 +02:00 |
|
Pierre-Francois Loos
|
9252fdd14c
|
typo phBSE dynamic B block
|
2023-09-14 14:37:37 +02:00 |
|
|
|
76db32142b
|
more clean up
|
2023-09-07 22:28:47 +02:00 |
|
|
|
a3bff66372
|
change update of GF2 denominator
|
2023-09-07 15:37:19 +02:00 |
|
|
|
40c36b1af3
|
fix print in QP search
|
2023-09-07 14:15:31 +02:00 |
|
|
|
c8c95ff439
|
modify lin vs qp solutions
|
2023-09-07 14:01:58 +02:00 |
|
|
|
4eaf01c81a
|
fix typo in ROHF print
|
2023-09-06 13:23:25 +02:00 |
|
|
|
a18dfa5545
|
OK with ROHF
|
2023-09-06 13:19:49 +02:00 |
|
|
|
66913f9a37
|
OK with ROHF
|
2023-09-06 13:16:44 +02:00 |
|
|
|
4e057b71f5
|
print ROHF
|
2023-09-06 12:22:53 +02:00 |
|
|
|
07208d9b68
|
remove pCCDso
|
2023-09-06 11:19:01 +02:00 |
|
|
|
00049621ff
|
fix bug in ROHF
|
2023-09-06 09:50:29 +02:00 |
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99cbd0e95d
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ROHF not yet debugged
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2023-09-05 17:23:40 +02:00 |
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c046bc277c
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more clean up in QP root search
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2023-08-24 12:14:07 +02:00 |
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7b30127e21
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fix plot mistake
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2023-08-24 11:57:19 +02:00 |
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e19e870805
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fix root search in GTpp and plot routine
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2023-08-24 11:46:45 +02:00 |
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9f7a9f5c21
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fix plot mistake
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2023-08-24 11:18:12 +02:00 |
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7efca56054
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plotting routines
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2023-08-24 00:02:23 +02:00 |
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b96f11ad2d
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fix bug in sc eh T-matrix modules
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2023-08-23 16:04:00 +02:00 |
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f631f1711b
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modify print in GTeh
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2023-08-22 22:30:11 +02:00 |
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Antoine Marie
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c4a01b8a12
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switch back compiler
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2023-08-21 10:57:17 +02:00 |
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Antoine Marie
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ddb24ecf99
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fixing openmp bugs and some warning
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2023-08-21 10:54:33 +02:00 |
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9e65d4a090
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cleaning prints and fix bug in regularization
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2023-08-01 21:32:57 +02:00 |
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e02624c646
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regularization in GF2
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2023-08-01 17:38:35 +02:00 |
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f3f97a1daf
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kappa in reg
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2023-08-01 17:18:10 +02:00 |
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f3f2135074
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GT regularization
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2023-08-01 17:15:44 +02:00 |
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9b48d07f26
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GTeh regularization
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2023-08-01 17:00:03 +02:00 |
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01d8e28ca2
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fixing GW regularization
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2023-08-01 16:30:41 +02:00 |
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0dfa3b0071
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clean up in RPA
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2023-07-31 16:01:12 +02:00 |
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29f3312cfc
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remove useless routines
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2023-07-31 14:47:09 +02:00 |
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5620965a87
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merge self-energy and Z in UGTpp
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2023-07-31 09:23:43 +02:00 |
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e409b30699
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fix printing bug
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2023-07-30 22:14:28 +02:00 |
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2d61eaa29f
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clean up UGW
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2023-07-30 22:01:44 +02:00 |
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76230b7990
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cleanup read_methods
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2023-07-29 09:28:22 +02:00 |
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6c4c526995
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cleanup QuAcK main module
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2023-07-29 09:24:55 +02:00 |
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54adecd2a5
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more cleanup
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2023-07-28 15:01:14 +02:00 |
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49fedf3307
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more cleanup
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2023-07-28 15:00:17 +02:00 |
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68e6f02ae2
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clean print excitations
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2023-07-28 14:35:14 +02:00 |
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4576ee06c3
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rename LR routines
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2023-07-28 14:14:35 +02:00 |
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9c7725a0d9
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more UGW renaming
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2023-07-27 22:07:02 +02:00 |
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eee5f6bac8
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rename UGW routines
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2023-07-27 21:59:18 +02:00 |
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6b56acf66b
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updating Z in QP roots
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2023-07-27 21:23:40 +02:00 |
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4fec6e88f5
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clean up GTpp
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2023-07-27 19:17:20 +02:00 |
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ee0cb0fd6a
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fix root search
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2023-07-27 17:43:18 +02:00 |
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044058ac66
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root search for GTeh
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2023-07-27 16:43:15 +02:00 |
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866ed94153
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add S2
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2023-07-27 11:38:56 +02:00 |
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d738e335ba
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clean up
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2023-07-27 11:38:38 +02:00 |
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0a212628c3
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fix memory leaks in ppBSE
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2023-07-27 10:11:35 +02:00 |
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91c6e7db40
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ppBSE2@GF2
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2023-07-25 10:46:56 +02:00 |
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412e49f643
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fix bug in ppBSE@GW
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2023-07-24 22:40:00 +02:00 |
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2ecc80a278
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dynamic ppBSE@GW
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2023-07-24 22:34:52 +02:00 |
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b53f18fa79
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ppBSE dynamic kernel B and D
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2023-07-24 21:46:03 +02:00 |
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