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a1286af824
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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78cb8f30b4
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new molecules
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2023-11-11 23:03:11 +01:00 |
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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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733e2794ec
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BeO
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2022-11-29 16:01:02 +01:00 |
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f549c62d5c
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2T geometry
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2022-11-29 14:50:23 +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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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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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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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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a878fc6e3b
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UG0T0
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2022-02-16 21:27:35 +01:00 |
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d922666173
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UG0T0
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2022-02-08 11:57:15 +01:00 |
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Clotilde Marut
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82fd7c5fb4
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merge with T2
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2022-02-07 10:45:18 +01:00 |
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Clotilde Marut
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5b436558ed
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CC-B88 kappa in DD and many other things
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2022-02-07 10:40:50 +01:00 |
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21c1ceb975
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fix ACFDT for Tmatrix
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2022-02-03 10:05:58 +01:00 |
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03f41ef20c
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level shift and proper guess
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2022-02-02 15:06:51 +01:00 |
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a1e81ab7e5
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clean BSE2
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2022-02-01 11:42:31 +01:00 |
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0924ce1b3d
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clean ppURPA
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2022-01-29 11:47:35 +01:00 |
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df5345e570
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spinorbital BSE@G0T0
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2022-01-26 13:05:16 +01:00 |
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Pierre-Francois Loos
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0f7cde9766
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fix bug in eDFT rcond not initialized
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2022-01-24 10:29:27 +01:00 |
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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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41d160d1d6
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fix sign in GM@GT
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2022-01-07 15:14:00 +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 |
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e1f67c94d4
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GM in GT
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2022-01-06 13:48:15 +01:00 |
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f6270a0ba5
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CID and CISD
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2022-01-04 11:39:33 +01:00 |
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d6ee3863da
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ppURPA
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2021-12-31 12:49:13 +01:00 |
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2a5d6892b8
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BSE@GT potentially correct
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2021-12-21 13:49:41 +01:00 |
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203ce9541c
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regularized GW
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2021-12-17 11:41:40 +01:00 |
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55187b39c4
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ppURPA updates
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2021-12-16 12:28:28 +01:00 |
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5d5824ce14
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ppURPA
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2021-12-15 11:41:06 +01:00 |
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1dfee1e9fa
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set Fermi energy to zero in pp
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2021-12-13 11:40:16 +01:00 |
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aadf942f83
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curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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23d7d83091
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +01:00 |
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cec0fe9205
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working on RPA third channel
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2021-11-10 09:42:30 +01:00 |
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388db3ca6e
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HF individual energy working
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2021-11-08 09:55:39 +01:00 |
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ac5955ab27
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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954a33d07f
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fix bug
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2021-10-26 11:42:50 +02:00 |
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c4ac7f69e6
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safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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afdf87dc58
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OK for Hubbard
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2021-10-15 21:01:56 +02:00 |
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e66405fa6d
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making Hubbard works
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2021-10-15 19:30:00 +02:00 |
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35f1ba916b
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fix bug in evGT
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2021-09-27 15:57:26 +02:00 |
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ab45790280
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correcting printing error in G0W0
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2021-09-09 15:10:19 +02:00 |
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9eca749bce
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qsGW
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2021-06-25 10:19:42 +02:00 |
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5e6e95b887
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update before antoine mess
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2021-05-19 14:50:25 +02:00 |
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6d590f237f
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fix bug in URPA
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2021-04-01 22:04:23 +02:00 |
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114ac2d1d1
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debug qsGW and qsGF
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2021-03-27 15:03:54 +01:00 |
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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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ed2992bc85
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clean up qsGW print
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2021-03-23 22:35:46 +01:00 |
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