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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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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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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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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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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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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27f14363c7
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phGLR subroutines
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2024-09-06 21:35:42 +02:00 |
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Antoine Marie
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3111666d15
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openMP implementation of the VV block for ppBSE@GF2
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2024-09-06 11:26:47 +02:00 |
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Abdallah Ammar
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2c312cfc57
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v0 of FeatherBench
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2024-08-30 20:15:39 +02:00 |
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AbdAmmar
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eb6e0bcc02
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added non-sym diag with biorthog condition
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2024-08-30 19:10:54 +02:00 |
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Abdallah Ammar
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14e95287f6
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OpenMP in ppLR_C for ispin = 1
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2024-08-22 18:15:11 +02:00 |
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Antoine Marie
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38a83e4a1d
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change one print in ppLR to allow for more decimals
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2024-07-03 17:06:54 +02:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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f89d54c59b
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correct big bug in HF search
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2023-11-28 10:40:15 +01:00 |
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3950
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59789d873c
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commit RG0W0
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2023-11-27 10:02:33 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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f30c5a9cb1
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there is a bug in UG0W0
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2023-11-20 21:34:08 +01:00 |
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Pierre-Francois Loos
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717138f363
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starting cleaning up the unrestricted branch
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2023-11-10 14:37:49 +01:00 |
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83e5c9b07c
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fix bug in UG0W0
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2023-10-23 21:36:07 +02:00 |
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68e6f02ae2
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clean print excitations
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2023-07-28 14:35:14 +02:00 |
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4576ee06c3
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rename LR routines
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2023-07-28 14:14:35 +02:00 |
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eee5f6bac8
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rename UGW routines
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2023-07-27 21:59:18 +02:00 |
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866ed94153
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add S2
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2023-07-27 11:38:56 +02:00 |
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d738e335ba
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clean up
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2023-07-27 11:38:38 +02:00 |
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ed08450661
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RPA module
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2023-07-23 11:16:42 +02:00 |
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c476b258ff
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rename ULR routines
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2023-07-21 13:04:29 +02:00 |
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752edf29bf
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cleanup LR
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2023-07-20 22:01:11 +02:00 |
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63ab549f6b
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ppLR in GTpp and GW
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2023-07-20 14:59:02 +02:00 |
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11794c6625
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ok with linear response
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2023-07-20 12:37:54 +02:00 |
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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +02:00 |
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092a3f5e6d
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OK with LR in RPA routines
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2023-07-18 11:53:38 +02:00 |
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266be65f2e
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OK for ppLR
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2023-07-18 09:59:25 +02:00 |
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608a62dd6a
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remove construction of matrices in ppRPA
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2023-07-17 23:05:49 +02:00 |
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91954dba8d
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remove so GT routines
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2023-07-17 22:31:28 +02:00 |
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69faf94a4f
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renaming again
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2023-07-12 22:56:20 +02:00 |
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76bc19504d
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rename LR matrices
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2023-07-12 22:37:04 +02:00 |
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d207fb5173
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renaming LR routines and fix bug in Z GW
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2023-07-12 13:34:10 +02:00 |
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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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Antoine Marie
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3a80069009
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openMP for GW
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2023-03-14 14:11:54 +01:00 |
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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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93564f350d
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ppBSE@G0W0
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2022-08-17 14:32:14 +02:00 |
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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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d922666173
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UG0T0
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2022-02-08 11:57:15 +01:00 |
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