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8469a6b91c
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ufG0T0pp
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2023-11-28 19:15:39 +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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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
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2023-11-22 10:07:23 +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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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 |
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594805d429
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test in GT
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2023-11-13 18:36:09 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
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2023-11-10 17:22:51 +01:00 |
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94cc75309e
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AO <-> MO modifs
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2023-11-08 22:58:55 +01:00 |
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90508131e3
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working on GHF
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2023-10-26 09:35:48 +02:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
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Pierre-Francois Loos
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1084fcebea
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fix bug... maybe
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2023-10-24 17:03:41 +02:00 |
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83e5c9b07c
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fix bug in UG0W0
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2023-10-23 21:36:07 +02:00 |
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be16946f90
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eta is internal parameter in plots
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2023-10-04 08:41:54 +02:00 |
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665f494dd5
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fix QP graph everywhere
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2023-10-02 21:45:02 +02:00 |
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354afba786
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fix QP graph everywhere
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2023-10-02 21:41:37 +02:00 |
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76db32142b
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more clean up
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2023-09-07 22:28:47 +02:00 |
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40c36b1af3
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fix print in QP search
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2023-09-07 14:15:31 +02:00 |
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c8c95ff439
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modify lin vs qp solutions
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2023-09-07 14:01:58 +02:00 |
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99cbd0e95d
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ROHF not yet debugged
|
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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ddb24ecf99
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fixing openmp bugs and some warning
|
2023-08-21 10:54:33 +02:00 |
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9e65d4a090
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cleaning prints and fix bug in regularization
|
2023-08-01 21:32:57 +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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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
|
2023-07-31 09:23:43 +02:00 |
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2d61eaa29f
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clean up UGW
|
2023-07-30 22:01:44 +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
|
2023-07-28 15:01:14 +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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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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0a212628c3
|
fix memory leaks in ppBSE
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2023-07-27 10:11:35 +02:00 |
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bd6fdf87f1
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remove ERI_AO in GW GT
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2023-07-23 23:10:57 +02:00 |
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4de7d1882d
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fix bug in HF diis
|
2023-07-23 22:03:42 +02:00 |
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eb59072a2c
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cleanup
|
2023-07-23 18:03:15 +02:00 |
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f515261c88
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GT and GW modules
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2023-07-23 17:41:44 +02:00 |
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