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c2fc694fdb
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GW spectal function
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2024-01-29 15:23:34 +01:00 |
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7f4268a185
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GW_ImSigC.f90
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2024-01-29 15:19:30 +01:00 |
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a1286af824
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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ff14632ddc
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add GW+C in evGW
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2024-01-18 17:38:05 +01:00 |
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26afce35ca
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adding SRG-qsGW+C
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2024-01-18 12:04:34 +01:00 |
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87245a33e2
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RGW+C
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2024-01-18 11:53:20 +01:00 |
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e277931d14
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RGW+C
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2024-01-18 11:53:02 +01:00 |
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3d5f60139e
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GW+C
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2024-01-17 18:40:21 +01:00 |
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1230938316
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fix HOMO LUMO print in GG0W0
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2023-12-31 11:35:56 +01:00 |
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e691860b7d
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SRG-qsUGW
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2023-12-26 19:54:04 +01:00 |
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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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c429748320
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meeting
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2023-12-15 09:53:29 +01:00 |
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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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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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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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d8950051e8
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working on ufG0T0pp
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2023-11-29 17:16:33 +01:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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Pierre-Francois Loos
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370ddf6c16
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modified print again
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2023-11-28 14:44:26 +01:00 |
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f89d54c59b
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correct big bug in HF search
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2023-11-28 10:40:15 +01:00 |
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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 |
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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
|
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
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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
|
2023-11-27 11:06:33 +01:00 |
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3950
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e6427bdc05
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Merge branch 'master' of github.com:pfloos/QuAcK
|
2023-11-27 10:49:27 +01:00 |
|
Pierre-Francois Loos
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f7373f571b
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bug in print ufGW
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2023-11-27 10:49:13 +01:00 |
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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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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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ebd00ae525
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clean up print excitation energy
|
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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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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5ccb8ebdc5
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trying to fix collinearity test
|
2023-11-15 00:52:12 +01:00 |
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d22ee6a560
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remove silly warning in print
|
2023-11-14 22:00:23 +01:00 |
|
Pierre-Francois Loos
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ff8557b684
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modify print in test
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2023-11-14 14:31:27 +01:00 |
|
Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +01:00 |
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976d2b0c54
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saving work: test in GW
|
2023-11-13 17:39:30 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
|
2023-11-10 17:22:51 +01:00 |
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Pierre-Francois Loos
|
717138f363
|
starting cleaning up the unrestricted branch
|
2023-11-10 14:37:49 +01:00 |
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de2ace91fc
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bit of cleanup in qsUGW but still bug
|
2023-11-09 22:24:57 +01:00 |
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77a54456e9
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fix dipole bug in qsGW
|
2023-11-09 17:38:30 +01:00 |
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