Pierre-Francois Loos
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95a3715a3f
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fix UHF
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2023-10-24 14:39:02 +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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cf3b2cba58
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fix QP graph in GW
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2023-10-02 21:37:25 +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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a3bff66372
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change update of GF2 denominator
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2023-09-07 15:37:19 +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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4e057b71f5
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print ROHF
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2023-09-06 12:22:53 +02:00 |
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00049621ff
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fix bug in ROHF
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2023-09-06 09:50:29 +02:00 |
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99cbd0e95d
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ROHF not yet debugged
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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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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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9e65d4a090
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cleaning prints and fix bug in regularization
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2023-08-01 21:32:57 +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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e449be4d18
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unrestricted GTpp methods
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2023-07-30 22:21:23 +02:00 |
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2d61eaa29f
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clean up UGW
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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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68e6f02ae2
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clean print excitations
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2023-07-28 14:35:14 +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
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fix memory leaks in ppBSE
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2023-07-27 10:11:35 +02:00 |
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91c6e7db40
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ppBSE2@GF2
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2023-07-25 10:46:56 +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
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2023-07-23 22:03:42 +02:00 |
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eb59072a2c
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cleanup
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2023-07-23 18:03:15 +02:00 |
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ed08450661
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RPA module
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2023-07-23 11:16:42 +02:00 |
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d91f343713
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fix bug in CI module
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2023-07-23 10:40:39 +02:00 |
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3a18f3e28a
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rename UAC routines
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2023-07-22 19:41:45 +02:00 |
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09e04f3f53
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bug in qsGW
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2023-07-22 11:49:06 +02:00 |
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b010c872fc
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remove COHSEX completely
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2023-07-21 22:54:53 +02:00 |
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34fb993302
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clean up GTeh
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2023-07-21 20:38:49 +02:00 |
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5660146de5
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clean up GW and GT
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2023-07-21 12:30:29 +02:00 |
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1d9725546d
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fix bug in ppBSE
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2023-07-21 12:00:08 +02:00 |
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d11bebafe1
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fix bug in non-TDA dBSE@GW
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2023-07-21 11:28:12 +02:00 |
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6cc9802d00
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include B term in phBSE2@GW
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2023-07-21 11:18:00 +02:00 |
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d7e059c330
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remove useless routines in dBSE@GW
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2023-07-21 10:47:36 +02:00 |
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d8678bfe4f
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fix bug in dBSE@GW
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2023-07-21 10:45:10 +02:00 |
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46ab457dc2
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remove evDyn and cleanup dBSE@GW
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2023-07-21 10:21:54 +02:00 |
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3103f786d6
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fix bug
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2023-07-20 16:03:09 +02:00 |
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0b72047ab3
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phLR in GTeh
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2023-07-18 22:17:42 +02:00 |
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7b06e8ea50
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fix bug in dSigmaC
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2023-07-18 15:07:07 +02:00 |
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092a3f5e6d
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OK with LR in RPA routines
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2023-07-18 11:53:38 +02:00 |
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266be65f2e
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OK for ppLR
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2023-07-18 09:59:25 +02:00 |
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65ddd8df20
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remove MO.dat
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2023-07-18 09:20:07 +02:00 |
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af6a2038d6
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fix bug in MP module
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2023-07-17 14:24:49 +02:00 |
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2c7653b7bc
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add HF module
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2023-07-17 13:35:24 +02:00 |
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ae540679cd
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more renaming
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2023-07-12 23:16:37 +02:00 |
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d207fb5173
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renaming LR routines and fix bug in Z GW
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2023-07-12 13:34:10 +02:00 |
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6e93f1f6bb
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add dynamic BSE2@GW
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2023-07-10 14:50:16 +02:00 |
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6d4199f989
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add optimization in GF
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2023-07-10 13:53:39 +02:00 |
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06df6109fa
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add optimization in GT
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2023-07-10 11:53:42 +02:00 |
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d93fbcb591
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add optimization in BSE@GW
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2023-07-10 11:36:45 +02:00 |
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490dd13c0d
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remove SOSEX
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2023-07-04 10:37:54 +02:00 |
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812721e5d9
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rename GTpp routines
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2023-07-04 10:32:47 +02:00 |
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2fc348ebe4
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qsGTeh
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2023-07-04 09:27:35 +02:00 |
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b701886e5c
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fix 2 bugs en GTeh
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2023-07-04 08:29:16 +02:00 |
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1110cd6319
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evGTeh
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2023-07-03 23:15:07 +02:00 |
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af5d4f4226
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fixing antoine
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2023-07-02 16:21:14 +02:00 |
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Antoine Marie
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545b5fb5e2
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trying to fix diverging version
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2023-06-30 16:47:26 +02:00 |
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a8a8218798
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ok with ehGT
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2023-06-29 20:46:47 +02:00 |
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f5d6971e1f
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experimental files
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2023-06-29 18:54:00 +02:00 |
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f998fb3a13
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remove self-screening correction
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2023-04-12 22:29:10 +02:00 |
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Antoine Marie
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78cefb5759
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fix conflicts
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2023-03-14 14:15:00 +01:00 |
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Antoine Marie
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1b0eaf2fba
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add SRG in input
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2023-03-14 14:13:33 +01:00 |
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a1b4abf10a
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fix bug in BSE2@GW
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2023-03-13 10:10:40 +01:00 |
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c130e3a352
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fix bug in CCGW
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2022-12-06 09:15:32 +01:00 |
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bdbd201d6c
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remove MP2F12
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2022-12-01 09:42:23 +01:00 |
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196e4c917a
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introduce SRG regularizer in GF, GW, and GT and add option for reg MP2
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2022-11-30 17:18:51 +01:00 |
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597c4a9885
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getting rid of G0W and GW0
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2022-11-30 16:41:43 +01:00 |
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733e2794ec
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BeO
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2022-11-29 16:01:02 +01:00 |
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0b56f97398
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update DIIS in HF and qsGW
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2022-11-29 14:47:51 +01:00 |
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76a3b9cfff
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SRG qsGW
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2022-11-29 12:11:09 +01:00 |
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2a46cc4617
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remove old methods and options
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2022-11-29 09:54:18 +01:00 |
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d2082f55f8
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implementation of BSE2@GW
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2022-11-28 15:05:29 +01:00 |
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5a561e0ed9
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update eDFT module
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2022-11-28 10:52:06 +01:00 |
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68d95544ae
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clean up QuAcK
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2022-11-08 15:38:46 +01:00 |
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b5499435ae
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numgrid install problem
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2022-10-20 16:20:59 +02:00 |
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37030fe797
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CCGW
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2022-10-13 21:20:37 +02:00 |
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f9497363b2
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CCGW
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2022-09-29 16:01:02 +02:00 |
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96621bd038
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adding routines for MBPT vs CC
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2022-09-28 16:09:09 +02:00 |
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69bab74d81
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EE-EOM-CCD
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2022-09-27 16:43:24 +02:00 |
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1f2f6634bb
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DIP- and DEA-EOM-CCD
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2022-09-27 14:07:31 +02:00 |
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68008e5738
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working on ppBSE@GT
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2022-09-09 21:48:50 +02:00 |
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13ed518704
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correct a few bugs in ppBSE
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2022-08-17 16:53:59 +02:00 |
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3acc640eee
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excitation vectors for ppRPA and ppBSE
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2022-08-17 15:52:13 +02:00 |
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68672a74b9
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adding option for ppBSE
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2022-08-17 14:38:00 +02:00 |
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93564f350d
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ppBSE@G0W0
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2022-08-17 14:32:14 +02:00 |
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715c97a1e3
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guess read implementation
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2022-08-16 15:59:15 +02:00 |
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20264ca56c
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fix bug in iterative dynamic correction
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2022-08-15 09:49:57 +02:00 |
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f8880b24e1
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qsUGT still not working
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2022-02-25 11:33:13 +01:00 |
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9f2bb3ba7d
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qsUGT
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2022-02-25 09:40:39 +01:00 |
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cb0054c441
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changed cutoff in ufG0W0
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2022-02-18 16:29:17 +01:00 |
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