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39edb33dcb
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change print HOMO LUMO in UHF and G0W0
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2023-12-26 12:37:56 +01:00 |
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Antoine Marie
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ec9426005a
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zeroth order in ufGT
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2023-12-15 13:50:05 +01:00 |
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Pierre-Francois Loos
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d2462ce185
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fix length line problem
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2023-12-15 09:57:21 +01:00 |
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Antoine Marie
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c429748320
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meeting
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2023-12-15 09:53:29 +01:00 |
|
Antoine Marie
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f8f857ed38
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trying to fix merge conflict
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2023-12-14 21:44:17 +01:00 |
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Pierre-Francois Loos
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1c7a98ba0e
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fix bug in PyDuck
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2023-12-14 11:16:44 +01:00 |
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Antoine Marie
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04887bc569
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minor modif
|
2023-12-14 10:15:07 +01:00 |
|
Antoine Marie
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889ad27c20
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fixing nuclear energy
|
2023-12-14 10:14:00 +01:00 |
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Antoine Marie
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21b1bbda5c
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fixing ufGF2
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2023-12-14 10:10:09 +01:00 |
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Antoine Marie
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a259c81fa3
|
save worf unfoldGF2, still not working ...
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2023-12-13 17:36:38 +01:00 |
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6e8f1bb81c
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linking ufG0T0pp properly
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2023-12-03 22:12:41 +01:00 |
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857d36ee77
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missing file
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2023-12-03 21:40:28 +01:00 |
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dac467ede9
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-12-03 21:07:41 +01:00 |
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836e244d69
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working toward ufG0F02
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2023-12-03 21:07:30 +01:00 |
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04c70f18d8
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minimal changes in many files
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2023-12-03 18:47:30 +01:00 |
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9076855abe
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OK with ufG0T0pp
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2023-11-30 21:21:05 +01:00 |
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66fa14687d
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moving screening calculation in ufG routines
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2023-11-30 09:21:21 +01:00 |
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43d3198381
|
trying to spin adapt ufG0T0
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2023-11-29 22:57:50 +01:00 |
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55e23a004d
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OK with ufG0T0pp
|
2023-11-29 17:21:36 +01:00 |
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d8950051e8
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working on ufG0T0pp
|
2023-11-29 17:16:33 +01:00 |
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83c1e8de49
|
fix bug in sort_ppRPA
|
2023-11-29 16:23:49 +01:00 |
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19fd073ab9
|
fix bug in sort_ppRPA
|
2023-11-29 16:20:53 +01:00 |
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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 |
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|
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f89d54c59b
|
correct big bug in HF search
|
2023-11-28 10:40:15 +01:00 |
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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 |
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|
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1f8a2d2b13
|
fix non-TDA print in ufGW
|
2023-11-25 12:36:38 +01:00 |
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5d74b8073a
|
cleaning up ufGW
|
2023-11-24 15:31:29 +01:00 |
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3f12eb8188
|
dgemm for GHF AOtoMO transformation
|
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
|
2023-11-22 10:07:23 +01:00 |
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f30c5a9cb1
|
there is a bug in UG0W0
|
2023-11-20 21:34:08 +01:00 |
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09a33729fe
|
rename printing routines
|
2023-11-20 17:42:50 +01:00 |
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3c1553fd57
|
small modifs in HF
|
2023-11-20 14:57:45 +01:00 |
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9388a0d290
|
adding S2 in qsGGW and qsUGW
|
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 |
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