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c03e607ede
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ppBSE upfolded written
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2024-09-13 23:22:48 +02:00 |
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Pierre-Francois Loos
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767db708c9
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working on ufBSE
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2024-09-13 16:22:15 +02:00 |
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Pierre-Francois Loos
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180ed63d74
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fix bug
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2024-09-13 09:52:31 +02:00 |
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Pierre-Francois Loos
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77fea9a9bd
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redefine ppLR matrix
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2024-09-13 09:33:43 +02:00 |
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647f27fb62
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ok with RG0T0pp now
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2024-09-12 22:01:06 +02:00 |
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8ec7d3d170
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new routine to fix GTpp
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2024-09-12 20:10:02 +02:00 |
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Pierre-Francois Loos
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6290634d87
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fix bug in sort_ppRPA
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2024-09-12 17:14:04 +02:00 |
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Pierre-Francois Loos
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ff7cff0963
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fix bug in ppBSE dynamic kernel and subroutine names
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2024-09-12 15:46:11 +02:00 |
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90cc34c81a
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forget print file
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2024-09-11 22:14:30 +02:00 |
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568507a183
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ok for now with SRG
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2024-09-11 22:13:45 +02:00 |
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d1c29af200
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fix bug in SRG in U branch
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2024-09-11 21:58:25 +02:00 |
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d63472bb0b
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fix bug in SRG
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2024-09-11 21:40:38 +02:00 |
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bf77863d6c
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QP search for SRG done
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2024-09-11 20:35:07 +02:00 |
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04a42701e2
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working on SRG for GW
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2024-09-11 18:41:27 +02:00 |
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6a7b0337d9
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remove more SRG
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2024-09-11 17:59:28 +02:00 |
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9f98f7b856
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remove SRG-qsGW methods
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2024-09-11 17:58:36 +02:00 |
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c2d92e2299
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UGW_SRG
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2024-09-11 17:21:43 +02:00 |
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da7bdcd809
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fusion SRG into qsGW
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2024-09-11 15:09:40 +02:00 |
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9ce21a9d2b
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-09-11 11:39:13 +02:00 |
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eb6f35a799
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starting cleaning SRG
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2024-09-11 11:39:03 +02:00 |
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Abdallah Ammar
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ab4cca296e
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fixed openmp bug
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2024-09-11 10:51:37 +02:00 |
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Abdallah Ammar
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b329da2d1c
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2024-09-11 10:43:29 +02:00 |
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Abdallah Ammar
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abc74b8ced
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opt in RGW_excitation_density
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2024-09-11 10:43:07 +02:00 |
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c1107474ff
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more cleaning
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2024-09-11 10:13:11 +02:00 |
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Abdallah Ammar
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f04ea269da
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more optim in BSE (davidson) kernels
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2024-09-11 09:51:07 +02:00 |
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Abdallah Ammar
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ee2fa09dda
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optimized ppBSE kernels for Davidson: ispin = 2 + ERI access improv
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2024-09-11 01:36:42 +02:00 |
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Abdallah Ammar
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0deffa8638
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2024-09-11 00:25:47 +02:00 |
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Abdallah Ammar
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13d9ce5eda
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optimized ppBSE kernels for Davidson
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2024-09-11 00:25:42 +02:00 |
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Pierre-Francois Loos
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34fba9ed9c
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remove RMP3
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2024-09-10 17:08:16 +02:00 |
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Pierre-Francois Loos
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66c59f85a1
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remove unnecessary code in AOtoMO
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2024-09-10 17:05:03 +02:00 |
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Pierre-Francois Loos
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ba54a465a7
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-09-10 16:44:05 +02:00 |
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Pierre-Francois Loos
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66dfcd6ae7
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move orthogonalization matrix
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2024-09-10 16:43:58 +02:00 |
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Abdallah Ammar
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4f24625c9d
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2024-09-10 16:27:52 +02:00 |
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Abdallah Ammar
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0d8601d0e2
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Davidson refact + add BSEpp@GW kernels (naive version)
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2024-09-10 16:27:49 +02:00 |
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Pierre-Francois Loos
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d55584295d
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more cleanup (dity up)
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2024-09-10 15:11:06 +02:00 |
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Pierre-Francois Loos
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e01b6bedd1
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-09-10 14:35:52 +02:00 |
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Pierre-Francois Loos
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055fd3712a
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karlsruhe XBS version
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2024-09-10 14:35:45 +02:00 |
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Abdallah Ammar
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33439ca350
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2024-09-10 10:13:55 +02:00 |
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Abdallah Ammar
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bb337206eb
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refactoring in Davidson
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2024-09-10 10:13:50 +02:00 |
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Pierre-Francois Loos
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826d80d594
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more cleanup
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2024-09-10 09:40:22 +02:00 |
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Pierre-Francois Loos
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65ba14706c
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cleanup in RG0W0
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2024-09-10 09:34:46 +02:00 |
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e2617c1113
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debugging AC@BSE
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2024-09-09 20:49:35 +02:00 |
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0cbd4fb10f
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create G routines and remove duplicated code
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2024-09-08 17:23:23 +02:00 |
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b6652240d3
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GG0T0pp
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2024-09-08 17:15:27 +02:00 |
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d5a396200e
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remove redundant code
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2024-09-08 16:19:03 +02:00 |
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Abdallah Ammar
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8c01e47080
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reduce lines to <= 132 char
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2024-09-08 16:11:34 +02:00 |
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Abdallah Ammar
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9e5c2c629f
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rm olympe by default
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2024-09-07 14:02:43 +02:00 |
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Abdallah Ammar
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3142c59066
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2024-09-07 13:59:20 +02:00 |
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Abdallah Ammar
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178cf40214
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added Davidson for ppLR_RG0T0pp
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2024-09-07 13:59:15 +02:00 |
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f85bd15e03
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creating new routines gor G branch in RPA, LR, GF and GW
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2024-09-06 22:14:51 +02:00 |
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