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4d8b25dfea
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add QP search in UG0W0 and evUGW
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2023-10-25 13:19:21 +02:00 |
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1be31c72f4
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fix for real bug in AOtoMO transform for unrestricted case
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2023-10-25 10:38:29 +02:00 |
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5d0441e850
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fix bug in qsUGW and evUGW
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2023-10-25 00:05:17 +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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120377f611
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new LR convention in SRG-qsGW
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2023-10-04 16:07:29 +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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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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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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Pierre-Francois Loos
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9252fdd14c
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typo phBSE dynamic B block
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2023-09-14 14:37:37 +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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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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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
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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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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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Antoine Marie
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ddb24ecf99
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fixing openmp bugs and some warning
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2023-08-21 10:54:33 +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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f3f97a1daf
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kappa in reg
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2023-08-01 17:18:10 +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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01d8e28ca2
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fixing GW regularization
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2023-08-01 16:30:41 +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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49fedf3307
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more cleanup
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2023-07-28 15:00:17 +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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9c7725a0d9
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more UGW renaming
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2023-07-27 22:07:02 +02:00 |
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eee5f6bac8
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rename UGW routines
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2023-07-27 21:59:18 +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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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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412e49f643
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fix bug in ppBSE@GW
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2023-07-24 22:40:00 +02:00 |
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2ecc80a278
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dynamic ppBSE@GW
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2023-07-24 22:34:52 +02:00 |
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b53f18fa79
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ppBSE dynamic kernel B and D
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2023-07-24 21:46:03 +02:00 |
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c0da089370
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ppBSE dynamic kernel B and D
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2023-07-24 21:45:51 +02:00 |
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d601d16dc5
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ppBSE dynamic kernel C
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2023-07-24 15:21:21 +02:00 |
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f0dda32d67
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ppBSE kernel
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2023-07-24 15:01:54 +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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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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ed08450661
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RPA module
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2023-07-23 11:16:42 +02:00 |
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b5ccfb734a
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remove Vxc and SigX and rename routines in UGT
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2023-07-22 21:40:19 +02:00 |
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1ea1d49a4e
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rename UGF routines
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2023-07-22 21:02:59 +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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c476b258ff
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rename ULR routines
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2023-07-21 13:04:29 +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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4e7cb25352
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move exchange
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2023-07-20 21:54:09 +02:00 |
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5f0fad74d4
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remove QP_roots
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2023-07-20 21:51:58 +02:00 |
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600eb557b2
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remove plot_GW
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2023-07-20 21:50:41 +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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7d0541778b
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rename kernel routines
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2023-07-20 15:54:24 +02:00 |
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63ab549f6b
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ppLR in GTpp and GW
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2023-07-20 14:59:02 +02:00 |
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11794c6625
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ok with linear response
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2023-07-20 12:37:54 +02:00 |
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ba40c9bdb8
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remove XBSE
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2023-07-19 11:40:22 +02:00 |
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ac0b9336df
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clean up LR in GW mess
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2023-07-19 11:03:55 +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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e150460d22
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missing files
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2023-07-18 15:07:39 +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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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +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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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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69faf94a4f
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renaming again
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2023-07-12 22:56:20 +02:00 |
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d6eb90df47
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moving calculations of Z in Sig
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2023-07-12 14:13:45 +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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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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d704b367bc
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rename more files
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2023-07-04 11:56:00 +02:00 |
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86ae96511b
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rename GW routines
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2023-07-04 10:51:03 +02:00 |
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f90a679f0c
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rename GW routines
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2023-07-04 10:44:20 +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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af5d4f4226
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fixing antoine
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2023-07-02 16:21:14 +02:00 |
|
Antoine Marie
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545b5fb5e2
|
trying to fix diverging version
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2023-06-30 16:47:26 +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 |
|
Antoine Marie
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3941db73e3
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fix conflict, nuclear energy fixed in previous commit
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2023-04-20 17:03:23 +02:00 |
|
Antoine Marie
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c74579254d
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save file before pull
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2023-04-20 17:00:34 +02:00 |
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0746f2110a
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corrected
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2023-04-12 22:30:06 +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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6515773839
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bug in ufGW and ufG0W0
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2023-04-12 21:41:30 +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 |
|
Antoine Marie
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7598446ed8
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openMP for GW bis
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2023-03-14 14:12:19 +01:00 |
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Antoine Marie
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3a80069009
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openMP for GW
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2023-03-14 14:11:54 +01:00 |
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Antoine Marie
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01b0a4d823
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add SRG files
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2023-03-14 14:11:01 +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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8c1dcd96e1
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change ordering of some loop to increase speed of qsGW
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2022-12-08 15:06:18 +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 |
|
