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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597c4a9885
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getting rid of G0W and GW0
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2022-11-30 16:41:43 +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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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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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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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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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
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ppBSE@G0W0
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2022-08-17 14:32:14 +02:00 |
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715c97a1e3
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guess read implementation
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2022-08-16 15:59:15 +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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31e9911797
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evUGT not working yet
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2022-02-16 22:24:43 +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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15a04fd253
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merge with Clotilde
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2022-02-07 10:48:46 +01:00 |
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036c8bda26
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merge with Clotilde
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2022-02-07 10:48:22 +01:00 |
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60e12c091a
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2022-02-07 10:47:03 +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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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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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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695b407335
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OK with BSE@GT
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2022-01-09 23:12:21 +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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Clotilde Marut
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3c39e0aa3a
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fix conflicts
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2022-01-06 11:20:49 +01:00 |
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94a4a2937c
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fix probleme HOMO/LUMO
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2022-01-06 11:18:34 +01:00 |
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Clotilde Marut
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2c86a41d0d
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safety commit
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2022-01-06 11:18:07 +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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c7d353de18
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rename files in GT
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2022-01-02 10:25:19 +01:00 |
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97c274a4f1
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rename files in GT
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2022-01-02 10:24:30 +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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de2c45ab70
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fix bug
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2021-12-17 15:42:16 +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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Clotilde Marut
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187c8a791c
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Merge branch 'master' of github.com:pfloos/quack
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2021-12-16 21:43:35 +01:00 |
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Clotilde Marut
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2b58358681
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eDFT code OK
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2021-12-16 21:42:58 +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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11703f2706
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fix bug in LZc
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2021-12-07 09:44:27 +01:00 |
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bbe1c4b2ff
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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Clotilde Marut
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c14f6c9aa1
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CC modifs
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2021-12-06 10:03:28 +01:00 |
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df0ee9e46f
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OK with eDFT
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2021-12-01 11:17:48 +01:00 |
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13185c8b64
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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1b6e7e9e0f
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looking for bug
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2021-11-30 13:43:37 +01:00 |
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329209cf9c
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commit before removing restricted obselete routines
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2021-11-30 09:29:23 +01:00 |
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bd8e827c1c
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individual energies seems to work
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2021-11-29 23:33:35 +01:00 |
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b9cf1fe6d5
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individual energies seems to work
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2021-11-29 23:32:49 +01:00 |
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851ac5eb46
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removing aCC_w
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2021-11-29 13:21:45 +01:00 |
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ed05965399
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commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
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Clotilde Marut
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73f1ffaad3
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CC functional
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2021-11-25 17:45:48 +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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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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