Antoine Marie
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21e5b55641
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-10-31 16:07:52 +01:00 |
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Antoine Marie
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5b5d3376c9
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T matrix kernel of the ppBSE working in TDA in RHF and GHF
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2024-10-31 16:07:25 +01:00 |
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Abdallah Ammar
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52894ba30e
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absolute PATH in Fortran I/O
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2024-10-31 15:42:22 +01:00 |
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Pierre-Francois Loos
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6667fb79c1
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debuging UACFDT
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2024-10-31 12:15:01 +01:00 |
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127aeabf72
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more cleaning
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2024-10-30 10:44:39 +01:00 |
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1a4ad3e225
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cleaning
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2024-10-30 10:08:39 +01:00 |
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Antoine Marie
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df7f38b7b5
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ppBSE GT
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2024-10-30 09:41:25 +01:00 |
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Antoine Marie
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1ca40c25c4
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-10-30 09:37:06 +01:00 |
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Antoine Marie
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6c37311e38
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ppBSE GT
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2024-10-30 09:36:36 +01:00 |
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9b32dbd749
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fix stupid bug in UGW static kernel
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2024-10-30 09:28:39 +01:00 |
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Antoine Marie
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61288e474d
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ppBSE dynamic correction for the block D is working
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2024-10-25 14:44:35 +02:00 |
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Antoine Marie
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7c972806a0
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-10-23 18:07:04 +02:00 |
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ba01dd71fa
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looking for a bug in UGW_phBSE
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2024-10-15 02:14:51 +08:00 |
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2472e632f8
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fixing UGW_phBSE and UGW_phACFDT
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2024-10-14 04:11:48 +02:00 |
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96100f5cfd
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remove ccGW for now
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2024-10-11 15:34:35 +02:00 |
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Antoine Marie
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eca55bbcd8
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save modified file to pull
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2024-10-10 09:53:32 +02:00 |
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Pierre-Francois Loos
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da6dada877
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clean GTpp in progress but unfinished
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2024-10-01 16:14:33 +02:00 |
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Pierre-Francois Loos
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75479f07f2
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proper spin adaptation in GTpp
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2024-10-01 14:42:37 +02:00 |
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19be97355d
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saving
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2024-10-01 09:42:25 +02:00 |
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172ca40f37
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saving worj in ccGW
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2024-09-30 23:06:00 +02:00 |
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Pierre-Francois Loos
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80f393ded2
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typo flow RG0W0
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2024-09-27 15:31:38 +02:00 |
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ccd4ad570b
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saving work in ppBSE@GW
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2024-09-26 23:04:45 +02:00 |
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Pierre-Francois Loos
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b103364b76
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mess
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2024-09-26 20:06:23 +02:00 |
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Pierre-Francois Loos
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3494a6605a
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missing file
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2024-09-26 19:54:04 +02:00 |
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Pierre-Francois Loos
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26fde9363c
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debugging uf ppBSE
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2024-09-26 17:55:06 +02:00 |
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Pierre-Francois Loos
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88b0424cd3
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GGW ppBSE dyn
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2024-09-26 14:26:52 +02:00 |
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Pierre-Francois Loos
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dc0f77d525
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uf ppBSE
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2024-09-24 17:18:45 +02:00 |
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27a1aaa5e9
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cleanup
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2024-09-19 20:38:18 +02:00 |
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Pierre-Francois Loos
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486fde26d5
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new logo
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2024-09-19 17:09:20 +02:00 |
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f6b18f3c2a
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eomGW
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2024-09-18 18:08:24 +02:00 |
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8f94e0abdd
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clean up in ccG0W0
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2024-09-17 20:15:06 +02:00 |
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0e43294211
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clean up in ccG0W0
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2024-09-17 20:13:18 +02:00 |
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42f5439924
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ccG0W0 with minimal memory and DIIS
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2024-09-17 19:12:45 +02:00 |
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Pierre-Francois Loos
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2fd282fcce
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saving wok in ccGW
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2024-09-17 17:17:57 +02:00 |
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Pierre-Francois Loos
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8b7c715811
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more efficient ccG0W0
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2024-09-17 16:39:38 +02:00 |
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Pierre-Francois Loos
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4fa5706b90
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ccRG0W0
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2024-09-17 14:31:48 +02:00 |
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5fa70be11e
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ok with ccGW
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2024-09-17 09:10:16 +02:00 |
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6ad0cedc6e
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saving work in CCGW
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2024-09-16 23:32:38 +02:00 |
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94f5fd416f
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CC-based GW
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2024-09-16 22:30:23 +02:00 |
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Pierre-Francois Loos
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81257ad362
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working in CCGW
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2024-09-16 16:00:04 +02:00 |
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Pierre-Francois Loos
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4d66fbc20d
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working in CCGW
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2024-09-16 15:59:16 +02:00 |
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Pierre-Francois Loos
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37d312c789
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ppBSE upfolded
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2024-09-16 11:00:19 +02:00 |
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32998c8a32
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symmetrized upfolded phBSE scheme
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2024-09-14 23:25:38 +02:00 |
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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
|
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
|
0deffa8638
|
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
|
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
|
remove unnecessary code in AOtoMO
|
2024-09-10 17:05:03 +02:00 |
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Pierre-Francois Loos
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ba54a465a7
|
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
|
move orthogonalization matrix
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2024-09-10 16:43:58 +02:00 |
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Abdallah Ammar
|
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
|
0d8601d0e2
|
Davidson refact + add BSEpp@GW kernels (naive version)
|
2024-09-10 16:27:49 +02:00 |
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Pierre-Francois Loos
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d55584295d
|
more cleanup (dity up)
|
2024-09-10 15:11:06 +02:00 |
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Pierre-Francois Loos
|
e01b6bedd1
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-10 14:35:52 +02:00 |
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Pierre-Francois Loos
|
055fd3712a
|
karlsruhe XBS version
|
2024-09-10 14:35:45 +02:00 |
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Abdallah Ammar
|
33439ca350
|
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
|
bb337206eb
|
refactoring in Davidson
|
2024-09-10 10:13:50 +02:00 |
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Pierre-Francois Loos
|
826d80d594
|
more cleanup
|
2024-09-10 09:40:22 +02:00 |
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Pierre-Francois Loos
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65ba14706c
|
cleanup in RG0W0
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2024-09-10 09:34:46 +02:00 |
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e2617c1113
|
debugging AC@BSE
|
2024-09-09 20:49:35 +02:00 |
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0cbd4fb10f
|
create G routines and remove duplicated code
|
2024-09-08 17:23:23 +02:00 |
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b6652240d3
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GG0T0pp
|
2024-09-08 17:15:27 +02:00 |
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d5a396200e
|
remove redundant code
|
2024-09-08 16:19:03 +02:00 |
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Abdallah Ammar
|
8c01e47080
|
reduce lines to <= 132 char
|
2024-09-08 16:11:34 +02:00 |
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Abdallah Ammar
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9e5c2c629f
|
rm olympe by default
|
2024-09-07 14:02:43 +02:00 |
|
Abdallah Ammar
|
3142c59066
|
Merge branch 'master' of https://github.com/pfloos/QuAcK
|
2024-09-07 13:59:20 +02:00 |
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Abdallah Ammar
|
178cf40214
|
added Davidson for ppLR_RG0T0pp
|
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
|
2024-09-06 22:14:51 +02:00 |
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27f14363c7
|
phGLR subroutines
|
2024-09-06 21:35:42 +02:00 |
|
Antoine Marie
|
b9da29a020
|
openmp in ppbse@gf2
|
2024-09-06 20:54:12 +02:00 |
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Antoine Marie
|
4134aadac5
|
fixed ppBSE@GF2, still need to add openMP on loops
|
2024-09-06 20:40:54 +02:00 |
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Pierre-Francois Loos
|
cd25d07f6f
|
ebugging GF2 ppBSE spin adaptation
|
2024-09-06 16:16:16 +02:00 |
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Pierre-Francois Loos
|
c9a269cbb6
|
ppBSE@GF2@GHF
|
2024-09-06 15:54:24 +02:00 |
|
Antoine Marie
|
07a625d854
|
Merge branch 'master' of github.com:pfloos/QuAcK
|
2024-09-06 15:22:51 +02:00 |
|
Pierre-Francois Loos
|
fa69888f48
|
ppBSE@GW@GHF
|
2024-09-06 13:47:15 +02:00 |
|
