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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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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
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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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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
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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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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
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2023-07-31 09:23:43 +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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54adecd2a5
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more cleanup
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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
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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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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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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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34fb993302
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clean up GTeh
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2023-07-21 20:38:49 +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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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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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
|
ppLR in GTpp and GW
|
2023-07-20 14:59:02 +02:00 |
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11794c6625
|
ok with linear response
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2023-07-20 12:37:54 +02:00 |
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0b72047ab3
|
phLR in GTeh
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2023-07-18 22:17:42 +02:00 |
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e150460d22
|
missing files
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2023-07-18 15:07:39 +02:00 |
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266be65f2e
|
OK for ppLR
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2023-07-18 09:59:25 +02:00 |
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608a62dd6a
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remove construction of matrices in ppRPA
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2023-07-17 23:05:49 +02:00 |
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91954dba8d
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remove so GT routines
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2023-07-17 22:31:28 +02:00 |
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2c7653b7bc
|
add HF module
|
2023-07-17 13:35:24 +02:00 |
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69faf94a4f
|
renaming again
|
2023-07-12 22:56:20 +02:00 |
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76bc19504d
|
rename LR matrices
|
2023-07-12 22:37:04 +02:00 |
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d6eb90df47
|
moving calculations of Z in Sig
|
2023-07-12 14:13:45 +02:00 |
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d207fb5173
|
renaming LR routines and fix bug in Z GW
|
2023-07-12 13:34:10 +02:00 |
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06df6109fa
|
add optimization in GT
|
2023-07-10 11:53:42 +02:00 |
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|
d704b367bc
|
rename more files
|
2023-07-04 11:56:00 +02:00 |
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|
812721e5d9
|
rename GTpp routines
|
2023-07-04 10:32:47 +02:00 |
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|
2fc348ebe4
|
qsGTeh
|
2023-07-04 09:27:35 +02:00 |
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b701886e5c
|
fix 2 bugs en GTeh
|
2023-07-04 08:29:16 +02:00 |
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1110cd6319
|
evGTeh
|
2023-07-03 23:15:07 +02:00 |
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989e0b9bd8
|
remove qcaml for pyscf
|
2023-07-03 14:33:48 +02:00 |
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af5d4f4226
|
fixing antoine
|
2023-07-02 16:21:14 +02:00 |
|
Antoine Marie
|
4334ce3ee6
|
missing files
|
2023-06-30 19:17:35 +02:00 |
|
Antoine Marie
|
545b5fb5e2
|
trying to fix diverging version
|
2023-06-30 16:47:26 +02:00 |
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a8a8218798
|
ok with ehGT
|
2023-06-29 20:46:47 +02:00 |
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3bab883de1
|
missing file
|
2023-06-29 18:56:01 +02:00 |
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f5d6971e1f
|
experimental files
|
2023-06-29 18:54:00 +02:00 |
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|
196e4c917a
|
introduce SRG regularizer in GF, GW, and GT and add option for reg MP2
|
2022-11-30 17:18:51 +01:00 |
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|
5a561e0ed9
|
update eDFT module
|
2022-11-28 10:52:06 +01:00 |
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1f2f6634bb
|
DIP- and DEA-EOM-CCD
|
2022-09-27 14:07:31 +02:00 |
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68008e5738
|
working on ppBSE@GT
|
2022-09-09 21:48:50 +02:00 |
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|
|
f8880b24e1
|
qsUGT still not working
|
2022-02-25 11:33:13 +01:00 |
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|
|
9f2bb3ba7d
|
qsUGT
|
2022-02-25 09:40:39 +01:00 |
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|
4ab817e39d
|
evUGT working
|
2022-02-17 08:51:35 +01:00 |
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|
|
31e9911797
|
evUGT not working yet
|
2022-02-16 22:24:43 +01:00 |
|
|
|
a878fc6e3b
|
UG0T0
|
2022-02-16 21:27:35 +01:00 |
|
|
|
907bb2aa78
|
evUGT
|
2022-02-16 13:29:22 +01:00 |
|
|
|
0b4abc2d91
|
fix merge
|
2022-02-15 20:15:21 +01:00 |
|
Pierre-Francois Loos
|
1dea272863
|
commit before enzo pull
|
2022-02-15 20:14:01 +01:00 |
|
|
|
ab27723b51
|
UG0T0
|
2022-02-15 14:08:11 +01:00 |
|
|
|
d4c50fa39e
|
print_UG0T0.f90
|
2022-02-08 13:45:13 +01:00 |
|
|
|
d922666173
|
UG0T0
|
2022-02-08 11:57:15 +01:00 |
|
|
|
15a04fd253
|
merge with Clotilde
|
2022-02-07 10:48:46 +01:00 |
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|
|
036c8bda26
|
merge with Clotilde
|
2022-02-07 10:48:22 +01:00 |
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|
|
2325131fb0
|
UG0T0
|
2022-02-07 10:46:43 +01:00 |
|
