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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
|
phLR in GTeh
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2023-07-18 22:17:42 +02:00 |
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e150460d22
|
missing files
|
2023-07-18 15:07:39 +02:00 |
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7b06e8ea50
|
fix bug in dSigmaC
|
2023-07-18 15:07:07 +02:00 |
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a2c38aa03b
|
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
|
more renaming
|
2023-07-12 23:16:37 +02:00 |
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69faf94a4f
|
renaming again
|
2023-07-12 22:56:20 +02:00 |
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d6eb90df47
|
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
|
rename more files
|
2023-07-04 11:56:00 +02:00 |
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86ae96511b
|
rename GW routines
|
2023-07-04 10:51:03 +02:00 |
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f90a679f0c
|
rename GW routines
|
2023-07-04 10:44:20 +02:00 |
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|
490dd13c0d
|
remove SOSEX
|
2023-07-04 10:37:54 +02:00 |
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af5d4f4226
|
fixing antoine
|
2023-07-02 16:21:14 +02:00 |
|
Antoine Marie
|
545b5fb5e2
|
trying to fix diverging version
|
2023-06-30 16:47:26 +02:00 |
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f5d6971e1f
|
experimental files
|
2023-06-29 18:54:00 +02:00 |
|
Antoine Marie
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3941db73e3
|
fix conflict, nuclear energy fixed in previous commit
|
2023-04-20 17:03:23 +02:00 |
|
Antoine Marie
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c74579254d
|
save file before pull
|
2023-04-20 17:00:34 +02:00 |
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|
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0746f2110a
|
corrected
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2023-04-12 22:30:06 +02:00 |
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f998fb3a13
|
remove self-screening correction
|
2023-04-12 22:29:10 +02:00 |
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|
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6515773839
|
bug in ufGW and ufG0W0
|
2023-04-12 21:41:30 +02:00 |
|
Antoine Marie
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78cefb5759
|
fix conflicts
|
2023-03-14 14:15:00 +01:00 |
|
Antoine Marie
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7598446ed8
|
openMP for GW bis
|
2023-03-14 14:12:19 +01:00 |
|
Antoine Marie
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3a80069009
|
openMP for GW
|
2023-03-14 14:11:54 +01:00 |
|
Antoine Marie
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01b0a4d823
|
add SRG files
|
2023-03-14 14:11:01 +01:00 |
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|
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a1b4abf10a
|
fix bug in BSE2@GW
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2023-03-13 10:10:40 +01:00 |
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|
|
8c1dcd96e1
|
change ordering of some loop to increase speed of qsGW
|
2022-12-08 15:06:18 +01:00 |
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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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|
|
61b9b9472c
|
getting rid of G0W and GW0
|
2022-11-30 16:41:19 +01:00 |
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|
|
0b56f97398
|
update DIIS in HF and qsGW
|
2022-11-29 14:47:51 +01:00 |
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|
|
76a3b9cfff
|
SRG qsGW
|
2022-11-29 12:11:09 +01:00 |
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|
|
2a46cc4617
|
remove old methods and options
|
2022-11-29 09:54:18 +01:00 |
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|
|
99aa500483
|
missing files for BSE2@GW
|
2022-11-28 15:21:05 +01:00 |
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|
|
d2082f55f8
|
implementation of BSE2@GW
|
2022-11-28 15:05:29 +01:00 |
|
|
|
5a561e0ed9
|
update eDFT module
|
2022-11-28 10:52:06 +01:00 |
|
|
|
68d95544ae
|
clean up QuAcK
|
2022-11-08 15:38:46 +01:00 |
|
|
|
96621bd038
|
adding routines for MBPT vs CC
|
2022-09-28 16:09:09 +02:00 |
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|
|
1f2f6634bb
|
DIP- and DEA-EOM-CCD
|
2022-09-27 14:07:31 +02:00 |
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|
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68008e5738
|
working on ppBSE@GT
|
2022-09-09 21:48:50 +02:00 |
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|
|
13ed518704
|
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
|
ppBSE@G0W0
|
2022-08-17 14:32:14 +02:00 |
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20264ca56c
|
fix bug in iterative dynamic correction
|
2022-08-15 09:49:57 +02:00 |
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cb0054c441
|
changed cutoff in ufG0W0
|
2022-02-18 16:29:17 +01:00 |
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a878fc6e3b
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UG0T0
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2022-02-16 21:27:35 +01:00 |
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eca248d34d
|
remove print
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2022-01-31 13:41:07 +01:00 |
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f7718c8ab1
|
clean linear response and static BSE2 kernel
|
2022-01-31 13:19:42 +01:00 |
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df5345e570
|
spinorbital BSE@G0T0
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2022-01-26 13:05:16 +01:00 |
|
Pierre-Francois Loos
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16431bcd33
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ufG0W0
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2022-01-17 08:02:11 +01:00 |
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fc0f9bb5f0
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dynamic BSE@GT
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2022-01-11 15:23:43 +01:00 |
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d51f99671d
|
problem with rcond in DIIS fixed
|
2022-01-06 22:36:30 +01:00 |
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c93ae70805
|
fix bug in regularized self energy
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2022-01-06 22:13:45 +01:00 |
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baff46e4db
|
regularized self-energy in UGW
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2022-01-06 22:10:53 +01:00 |
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c21864c34c
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regularized self-energy in qsGW and evGW
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2022-01-06 22:02:10 +01:00 |
|
