AbdAmmar
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3c8f8291bd
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working on dRPA (with no TDA) on GPU: saving
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2024-11-29 13:58:52 +01:00 |
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AbdAmmar
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1235823334
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refact for GPU
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2024-11-29 03:07:18 +01:00 |
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Abdallah Ammar
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1a091a0707
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few modifs
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2024-11-28 18:41:00 +01:00 |
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Abdallah Ammar
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e43a56e042
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refact in GPU direct & fixed bug in read dipole integrals
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2024-11-28 16:10:05 +01:00 |
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Pierre-Francois Loos
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6ff3fc2905
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comment use
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2024-11-28 09:40:14 +01:00 |
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Abdallah Ammar
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10cb7f931d
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added & tested diagonalyzation with Cusolver!
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2024-11-27 18:29:30 +01:00 |
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Abdallah Ammar
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66566a8ce7
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added Aph_dRPA_sing kernel
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2024-11-26 23:00:15 +01:00 |
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Abdallah Ammar
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9c42437746
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linking with quack-cuda: OK
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2024-11-26 19:31:44 +01:00 |
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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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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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Abdallah Ammar
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0366561ce3
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introduce nBas_MOs in RGF
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2024-08-28 21:11:05 +02:00 |
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Abdallah Ammar
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992e3dff4b
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optim in AdAt
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2024-08-21 13:51:12 +02:00 |
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Antoine Marie
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e671874b5a
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comment old print in pprpa
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2024-07-03 16:48:39 +02:00 |
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Pierre-Francois Loos
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5c5c1aa6d6
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modifs with antoine
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2024-07-02 14:41:12 +02:00 |
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04c70f18d8
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minimal changes in many files
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2023-12-03 18:47:30 +01:00 |
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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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337a950172
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cleanup again in print
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2023-11-27 23:25:10 +01:00 |
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05d11b3f26
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fix bug in AOtoMO transform for UHF
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2023-11-22 14:54:05 +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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ff8557b684
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modify print in test
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2023-11-14 14:31:27 +01:00 |
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Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +01:00 |
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8a5e094278
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include test in many different things... work on progress
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2023-11-13 16:15:15 +01:00 |
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436231df11
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introduce test in MP and RPA
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2023-11-11 23:00:00 +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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Pierre-Francois Loos
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a60aa8d8ee
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GMP3 and GG0F2
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2023-10-27 13:35:10 +02:00 |
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c7093e0c2c
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BSE@GHF
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2023-10-26 23:28:53 +02:00 |
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Pierre-Francois Loos
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5b8c0d542c
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post-GHF methods
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2023-10-26 18:00:16 +02:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
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0dfa3b0071
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clean up in RPA
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2023-07-31 16:01:12 +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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ed08450661
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RPA module
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2023-07-23 11:16:42 +02:00 |
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3a18f3e28a
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rename UAC routines
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2023-07-22 19:41:45 +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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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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8c0a682aed
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rename ACFDT routines
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2023-07-17 15:17:25 +02:00 |
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1f8dcf8db5
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rename ACFDT routines
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2023-07-17 15:17:02 +02:00 |
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760e5ebb8d
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clean up ppACFDT
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2023-07-17 14:50:16 +02:00 |
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ae540679cd
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more renaming
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2023-07-12 23:16:37 +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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86ae96511b
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rename GW routines
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2023-07-04 10:51:03 +02:00 |
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