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337a950172
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cleanup again in print
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2023-11-27 23:25:10 +01:00 |
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Pierre-Francois Loos
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c46ab4558b
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big cleanup for print
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2023-11-27 14:29:42 +01:00 |
|
Antoine Marie
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576d1f4b1a
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print error in ufGW
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2023-11-27 13:43:18 +01:00 |
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3950
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2347614045
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 13:38:01 +01:00 |
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3950
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96bc07076f
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error in allocate and error in print ufGW
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2023-11-27 13:37:37 +01:00 |
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Pierre-Francois Loos
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cdb9220872
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cleanup qsGW
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2023-11-27 13:30:53 +01:00 |
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3950
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be477eb826
|
Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 11:06:52 +01:00 |
|
Pierre-Francois Loos
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39b8b8d6f1
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ok with ufGW et al
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2023-11-27 11:06:33 +01:00 |
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3950
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e6427bdc05
|
Merge branch 'master' of github.com:pfloos/QuAcK
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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
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0d32c305bf
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timing in ufGW
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2023-11-27 10:17:14 +01:00 |
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3950
|
59789d873c
|
commit RG0W0
|
2023-11-27 10:02:33 +01:00 |
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Pierre-Francois Loos
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8a7e9ae90d
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timing in ufG0W0
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2023-11-27 09:56:32 +01:00 |
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1f8a2d2b13
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fix non-TDA print in ufGW
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2023-11-25 12:36:38 +01:00 |
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5d74b8073a
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cleaning up ufGW
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2023-11-24 15:31:29 +01:00 |
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3f12eb8188
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dgemm for GHF AOtoMO transformation
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2023-11-24 10:51:31 +01:00 |
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a37cfb496e
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clean up AOtoMO transform
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2023-11-22 17:02:46 +01:00 |
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fc0d471481
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cleaning up AOtoMO transformation for RHF and UHF
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2023-11-22 16:20:14 +01:00 |
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05d11b3f26
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fix bug in AOtoMO transform for UHF
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2023-11-22 14:54:05 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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f30c5a9cb1
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there is a bug in UG0W0
|
2023-11-20 21:34:08 +01:00 |
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09a33729fe
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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
|
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
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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 |
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d5e7be1500
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fix scf convergence issues in RHF, UHF, ROHF and GHF
|
2023-11-17 00:26:44 +01:00 |
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3e8b3ab6da
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more clean up in GHF print
|
2023-11-16 19:45:02 +01:00 |
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d42dd9471f
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-16 19:38:50 +01:00 |
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0aabc1a5f4
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clean up S^2 GHF
|
2023-11-16 19:38:32 +01:00 |
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784ccf9632
|
Update README.md
|
2023-11-16 17:57:05 +01:00 |
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247e887a51
|
Update README.md
|
2023-11-16 17:56:50 +01:00 |
|
AbdAmmar
|
efd001b7cf
|
Merge pull request #6 from pfloos/abd
Merge pull request #5 from pfloos/master
|
2023-11-16 15:53:03 +01:00 |
|
AbdAmmar
|
e81b78a532
|
Merge pull request #5 from pfloos/master
PR
|
2023-11-16 15:52:13 +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
|
8f6243e34e
|
Merge pull request #4 from pfloos/master
PR
|
2023-11-16 12:50:42 +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
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still working on GHF
|
2023-11-15 18:00:04 +01:00 |
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11bdaf39b8
|
rename print GF2
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2023-11-15 10:17:58 +01:00 |
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