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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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733e2794ec
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BeO
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2022-11-29 16:01:02 +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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93564f350d
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ppBSE@G0W0
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2022-08-17 14:32:14 +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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a878fc6e3b
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UG0T0
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2022-02-16 21:27:35 +01:00 |
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0b4abc2d91
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fix merge
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2022-02-15 20:15:21 +01:00 |
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Pierre-Francois Loos
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1dea272863
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commit before enzo pull
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2022-02-15 20:14:01 +01:00 |
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ab27723b51
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UG0T0
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2022-02-15 14:08:11 +01:00 |
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86f501cb78
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ppURPA
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2022-02-15 13:51:18 +01:00 |
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d4c50fa39e
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print_UG0T0.f90
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2022-02-08 13:45:13 +01:00 |
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2325131fb0
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UG0T0
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2022-02-07 10:46:43 +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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eca248d34d
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remove print
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2022-01-31 13:41:07 +01:00 |
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f7718c8ab1
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clean linear response and static BSE2 kernel
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2022-01-31 13:19:42 +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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0196fc3a4e
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fix bug in UHF
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2022-01-17 15:12:45 +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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96e4f15aeb
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B part of dBSE@GT
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2022-01-12 09:17:39 +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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d790d95c4d
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fix bugs in print in UKS
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2022-01-08 13:59:45 +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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909777c458
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rename routine in HF
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2022-01-07 09:56:30 +01:00 |
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0cdf014817
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fix bug GM@GT
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2022-01-07 09:37:11 +01:00 |
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16066f96d8
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rename routines in eDFT
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2022-01-07 09:13:38 +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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3d4ef5bece
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fix bug in GF
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2022-01-06 21:41:12 +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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310f4ab132
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problem print HOMO/LUMO
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2022-01-06 10:23:48 +01:00 |
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3ecf94bbc9
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debugging BSE@GT
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2022-01-05 12:46:59 +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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3cf1159cf0
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unrestricted boolean in QuAcK
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2022-01-02 17:14:10 +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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02f7a03385
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regularized GF2
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2021-12-17 13:36:26 +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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d24b729fc3
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regularized GW
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2021-12-16 15:19:44 +01:00 |
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50d22777e9
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regularized MP2
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2021-12-16 14:25:09 +01:00 |
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e006fb5a01
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regularized MP2
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2021-12-16 14:24:02 +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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3d3806da64
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ppURPA
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2021-12-13 14:28:05 +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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Clotilde Marut
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363bc11fa8
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debugging ind energy for VWN
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2021-11-23 09:17:13 +01:00 |
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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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6f886a61a6
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crossed ring ACFDT
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2021-11-10 22:53:50 +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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3dfc2c3526
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crossed ring CC and RPA working
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2021-11-10 14:47:26 +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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e13c9866fb
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fix bug in T matrix
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2021-11-08 16:45:29 +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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dc2f8b054c
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fix bug in individual energies for VWN
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2021-11-01 21:51:02 +01:00 |
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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20281b2c8d
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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494204113b
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new version of SOSEX (need serious debugging)
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2021-10-22 21:10:31 +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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7fd40afee5
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ufBSE
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2021-10-19 18:07:44 +02:00 |
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22aeccb222
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TDA in pp-RPA and GT
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2021-10-18 22:05:26 +02:00 |
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6f11f0909f
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clean up pp-RPA
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2021-10-18 21:41:03 +02:00 |
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27181b85e4
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adding ufGW to methods
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2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
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adding Z in ufGW
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2021-10-18 15:05:01 +02:00 |
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58044a8a89
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OK for ufGW
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2021-10-18 14:14:46 +02:00 |
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90a3570323
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evGT
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2021-10-17 23:04:22 +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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b24950b706
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bug in UG0F2
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2021-10-08 15:18:21 +02:00 |
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19c8e44739
|
fix bug in UG0F2 and evUGF2
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2021-10-04 16:41:09 +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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378bfd9356
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RMOM
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2021-05-19 15:11:44 +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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4cd96d2aa4
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OK for RPA/RPAx/GW
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2021-04-02 09:53:23 +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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210314bcd0
|
fix bug in print qsUGF2
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2021-03-25 16:01:06 +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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