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1f8a2d2b13
|
fix non-TDA print in ufGW
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2023-11-25 12:36:38 +01:00 |
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5d74b8073a
|
cleaning up ufGW
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2023-11-24 15:31:29 +01:00 |
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3f12eb8188
|
dgemm for GHF AOtoMO transformation
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2023-11-24 10:51:31 +01:00 |
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a37cfb496e
|
clean up AOtoMO transform
|
2023-11-22 17:02:46 +01:00 |
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fc0d471481
|
cleaning up AOtoMO transformation for RHF and UHF
|
2023-11-22 16:20:14 +01:00 |
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05d11b3f26
|
fix bug in AOtoMO transform for UHF
|
2023-11-22 14:54:05 +01:00 |
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ebd00ae525
|
clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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f30c5a9cb1
|
there is a bug in UG0W0
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2023-11-20 21:34:08 +01:00 |
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09a33729fe
|
rename printing routines
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2023-11-20 17:42:50 +01:00 |
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3c1553fd57
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small modifs in HF
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2023-11-20 14:57:45 +01:00 |
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9388a0d290
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adding S2 in qsGGW and qsUGW
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2023-11-20 12:03:36 +01:00 |
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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 |
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Abdallah Ammar
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df72721855
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v0 of collinearity matrix
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2023-11-17 08:48:23 +01:00 |
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d5e7be1500
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fix scf convergence issues in RHF, UHF, ROHF and GHF
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2023-11-17 00:26:44 +01:00 |
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3e8b3ab6da
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more clean up in GHF print
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2023-11-16 19:45:02 +01:00 |
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0aabc1a5f4
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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 |
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bfeb09d783
|
saving work
|
2023-11-15 22:32:45 +01:00 |
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7a7f3888a2
|
S components for UHF
|
2023-11-15 21:58:32 +01:00 |
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bf1eeb0b8e
|
still working on GHF
|
2023-11-15 18:00:04 +01:00 |
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11bdaf39b8
|
rename print GF2
|
2023-11-15 10:17:58 +01:00 |
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5ccb8ebdc5
|
trying to fix collinearity test
|
2023-11-15 00:52:12 +01:00 |
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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 |
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3318daf241
|
plenty of CC for GHF reference
|
2023-11-13 22:15:00 +01:00 |
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ce57b4b494
|
OK with tests for now
|
2023-11-13 18:43:43 +01:00 |
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594805d429
|
test in GT
|
2023-11-13 18:36:09 +01:00 |
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976d2b0c54
|
saving work: test in GW
|
2023-11-13 17:39:30 +01:00 |
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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 |
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|
ae21a778c1
|
add more test in HF
|
2023-11-12 23:02:20 +01:00 |
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|
09992dba9d
|
full string print in test
|
2023-11-12 22:42:09 +01:00 |
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78cb8f30b4
|
new molecules
|
2023-11-11 23:03:11 +01:00 |
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436231df11
|
introduce test in MP and RPA
|
2023-11-11 23:00:00 +01:00 |
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ef528e6a3c
|
rename RMP routines and fix bug
|
2023-11-11 21:43:35 +01:00 |
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38998f07fb
|
working on test
|
2023-11-11 16:16:57 +01:00 |
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e67faaf935
|
dump values
|
2023-11-11 12:03:09 +01:00 |
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e212bd8666
|
dump test routine
|
2023-11-11 12:02:30 +01:00 |
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a528f819b1
|
introducing test in HF routines
|
2023-11-11 10:21:00 +01:00 |
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|
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 |
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|
|
ddb2ccfb54
|
fix ROHF
|
2023-11-09 23:23:00 +01:00 |
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de2ace91fc
|
bit of cleanup in qsUGW but still bug
|
2023-11-09 22:24:57 +01:00 |
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|
77a54456e9
|
fix dipole bug in qsGW
|
2023-11-09 17:38:30 +01:00 |
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|
193b99a856
|
more cleanup prints
|
2023-11-09 17:22:01 +01:00 |
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|
2328204e92
|
cleanup prints
|
2023-11-09 17:04:15 +01:00 |
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|
|
068d88aa06
|
modifs print qsGW
|
2023-11-09 09:37:21 +01:00 |
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|
60b214a560
|
rename GW routines
|
2023-11-09 09:03:56 +01:00 |
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|
76646f3c4b
|
minor edit in qsUGW which does not work
|
2023-11-08 23:10:34 +01:00 |
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|
39d58d9eb5
|
AO <-> MO modifs
|
2023-11-08 22:59:13 +01:00 |
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|
94cc75309e
|
AO <-> MO modifs
|
2023-11-08 22:58:55 +01:00 |
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|
|
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 |
|
