AbdAmmar
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2ca8557cb3
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Merge pull request #8 from pfloos/master
impose biorthogonality in GT to be able to generate reference values for benchmarking
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2024-08-30 19:29:20 +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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Pierre-Francois Loos
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08bf6632df
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saving work in pCCD
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2024-08-30 16:26:59 +02:00 |
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9910e6e889
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working on pCCD
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2024-08-29 19:21:25 +02:00 |
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Abdallah Ammar
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8d7fb2a292
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few modifs in QuAck tests
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2024-08-29 15:19:16 +02:00 |
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Abdallah Ammar
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0b28512edc
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fixed small bugs
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2024-08-29 14:05:21 +02:00 |
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Abdallah Ammar
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c25e934e8b
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introduce nBas_MOs in RGT
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2024-08-29 00:47:12 +02:00 |
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Abdallah Ammar
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c06871a0ff
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introduce nBas_MOs in RGW
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2024-08-29 00:00:41 +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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d7403a946b
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introduce nBas_MOs in RCI
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2024-08-28 20:01:24 +02:00 |
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Abdallah Ammar
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e91ef9dfeb
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introduce nBas_MOs in RCC
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2024-08-28 19:52:07 +02:00 |
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Abdallah Ammar
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a4eb01b589
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introduce nBas_MOs in RHF_search
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2024-08-28 19:22:06 +02:00 |
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Abdallah Ammar
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56db8456b9
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introduce nBas_MOs in AOtoMO_ERI_RHF
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2024-08-28 18:59:55 +02:00 |
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Abdallah Ammar
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d823cdcd20
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introduce nBas_MOs in ROHF
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2024-08-28 18:39:51 +02:00 |
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Abdallah Ammar
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de867f2b54
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introduce nBas_MOs in RHF
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2024-08-28 17:27:46 +02:00 |
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Abdallah Ammar
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567e77dd4a
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ERI dat -> binary
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2024-08-28 15:07:20 +02:00 |
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Abdallah Ammar
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368cd7adf9
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OpenMP for tmp_m in GW_ppBSE_static_kernel_C
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2024-08-22 18:35:17 +02:00 |
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Abdallah Ammar
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675fc77acc
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rm timing
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2024-08-22 18:27:52 +02:00 |
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Abdallah Ammar
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adf05c13ee
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OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2
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2024-08-22 18:15:47 +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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Abdallah Ammar
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8e26c35826
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added Olympe comf
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2024-08-22 16:48:15 +02:00 |
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Abdallah Ammar
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af65a4d69c
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GW_ppBSE_static_kernel_C for ispin = 2
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2024-08-22 16:44:16 +02:00 |
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Abdallah Ammar
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bb4729192e
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GW_ppBSE_static_kernel_C for ispin = 1
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2024-08-22 15:23:08 +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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Abdallah Ammar
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a1786b2ade
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rm print ispin
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2024-08-21 09:13:25 +02:00 |
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Abdallah Ammar
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8e6b5ed103
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rm print ispin
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2024-08-21 09:12:22 +02:00 |
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Abdallah Ammar
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5a738f00b9
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OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
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2024-08-21 09:06:00 +02:00 |
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Abdallah Ammar
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4fadf5c1bb
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OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density
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2024-08-21 09:03:40 +02:00 |
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Abdallah Ammar
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c9fa0470aa
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rm time printing
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2024-08-19 19:32:33 +02:00 |
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Abdallah Ammar
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635e7ae457
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rho1 & rho2: use DGEMM instead of OpenMP
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2024-08-19 19:22:37 +02:00 |
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Abdallah Ammar
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50bfb261ca
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add OpenMP + Collapse
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2024-08-19 18:44:03 +02:00 |
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Abdallah Ammar
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989bd99f17
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saving tmp
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2024-08-19 18:11:39 +02:00 |
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7643ef3c2f
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debug grad and code hessian in pccd
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2024-08-18 22:44:58 +02:00 |
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68826076cc
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implement energy and gradient in pCCD
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2024-08-18 16:00:46 +02:00 |
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42565f95f1
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implement 1RDM and 2RDM for pCCD
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2024-08-16 19:05:11 +02:00 |
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0283032a52
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saving working in static ppBSE@GF2
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2024-07-11 09:51:44 +02:00 |
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74149ca15b
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saving work
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2024-07-04 15:32:38 +02:00 |
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Pierre-Francois Loos
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a972877eac
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looking for wrong sign
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2024-07-04 14:11:04 +02:00 |
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Pierre-Francois Loos
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719de655cc
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saving work in ppBSE
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2024-07-04 13:59:06 +02:00 |
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Pierre-Francois Loos
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6caba52805
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working on dBSE beyond TDA
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2024-07-04 13:21:45 +02:00 |
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Pierre-Francois Loos
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8db4d285f7
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ppBSE2 beyond TDA
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2024-07-04 11:22:41 +02:00 |
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Pierre-Francois Loos
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2a668b4d40
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pp-dBSE beyond TDA
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2024-07-04 10:41:57 +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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7a1238669d
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stop .dat print in GW
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2024-07-03 17:00:12 +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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6a7e7fb602
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debug TDAppBSEDynamicGW
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2024-07-03 16:43:41 +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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Pierre-Francois Loos
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a2a63862c1
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saving cRHF
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2024-04-22 15:59:02 +02:00 |
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Pierre-Francois Loos
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7e633ed6da
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CAP integrals
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2024-04-22 15:35:15 +02:00 |
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6a00d176df
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start cRHF
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2024-04-21 22:29:18 +02:00 |
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cea30b737c
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start cRHF
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2024-04-21 22:29:07 +02:00 |
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1e06c7eb45
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ok with GW+C
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2024-02-21 21:57:48 +01:00 |
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c055cd8521
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fix bug in GW+C
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2024-02-21 20:55:10 +01:00 |
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Pierre-Francois Loos
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4f07be96f7
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RGWC
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2024-02-21 17:49:43 +01:00 |
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Pierre-Francois Loos
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6cff335591
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debugging GW+C
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2024-02-21 16:32:13 +01:00 |
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6027b12ce2
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GW+C
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2024-02-19 14:08:50 +01:00 |
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940544b16f
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save GWC
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2024-02-08 23:04:27 +01:00 |
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a40b49fe9e
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samll modifs in GW+C
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2024-02-08 19:21:29 +01:00 |
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Pierre-Francois Loos
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0e974dcfdb
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clean up RGWC
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2024-02-08 16:42:44 +01:00 |
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Pierre-Francois Loos
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959cc22535
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fix GW+C
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2024-02-02 17:23:26 +01:00 |
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5b704e91ea
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small changes in cumulant
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2024-01-31 23:15:13 +01:00 |
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990cf8462b
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cleaning up GW+C
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2024-01-30 12:06:21 +01:00 |
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437c5d19c1
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remove useless routine
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2024-01-30 10:16:42 +01:00 |
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5562c341f6
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fix GW+C spectral function
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2024-01-29 23:01:10 +01:00 |
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6680cc84dd
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GW+C spectral function
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2024-01-29 17:20:57 +01:00 |
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c2fc694fdb
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GW spectal function
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2024-01-29 15:23:34 +01:00 |
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7f4268a185
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GW_ImSigC.f90
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2024-01-29 15:19:30 +01:00 |
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a1286af824
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additional geometries
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2024-01-18 22:31:16 +01:00 |
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ff14632ddc
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add GW+C in evGW
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2024-01-18 17:38:05 +01:00 |
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26afce35ca
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adding SRG-qsGW+C
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2024-01-18 12:04:34 +01:00 |
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87245a33e2
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RGW+C
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2024-01-18 11:53:20 +01:00 |
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e277931d14
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RGW+C
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2024-01-18 11:53:02 +01:00 |
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3d5f60139e
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GW+C
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2024-01-17 18:40:21 +01:00 |
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1230938316
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fix HOMO LUMO print in GG0W0
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2023-12-31 11:35:56 +01:00 |
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e691860b7d
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SRG-qsUGW
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2023-12-26 19:54:04 +01:00 |
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39edb33dcb
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change print HOMO LUMO in UHF and G0W0
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2023-12-26 12:37:56 +01:00 |
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Antoine Marie
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ec9426005a
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zeroth order in ufGT
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2023-12-15 13:50:05 +01:00 |
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Pierre-Francois Loos
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d2462ce185
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fix length line problem
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2023-12-15 09:57:21 +01:00 |
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Antoine Marie
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c429748320
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meeting
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2023-12-15 09:53:29 +01:00 |
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Antoine Marie
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f8f857ed38
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trying to fix merge conflict
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2023-12-14 21:44:17 +01:00 |
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Pierre-Francois Loos
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1c7a98ba0e
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fix bug in PyDuck
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2023-12-14 11:16:44 +01:00 |
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Antoine Marie
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889ad27c20
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fixing nuclear energy
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2023-12-14 10:14:00 +01:00 |
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Antoine Marie
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21b1bbda5c
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fixing ufGF2
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2023-12-14 10:10:09 +01:00 |
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Antoine Marie
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a259c81fa3
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save worf unfoldGF2, still not working ...
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2023-12-13 17:36:38 +01:00 |
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6e8f1bb81c
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linking ufG0T0pp properly
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2023-12-03 22:12:41 +01:00 |
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857d36ee77
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missing file
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2023-12-03 21:40:28 +01:00 |
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dac467ede9
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-12-03 21:07:41 +01:00 |
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836e244d69
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working toward ufG0F02
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2023-12-03 21:07:30 +01:00 |
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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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9076855abe
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OK with ufG0T0pp
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2023-11-30 21:21:05 +01:00 |
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66fa14687d
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moving screening calculation in ufG routines
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2023-11-30 09:21:21 +01:00 |
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43d3198381
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trying to spin adapt ufG0T0
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2023-11-29 22:57:50 +01:00 |
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55e23a004d
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OK with ufG0T0pp
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2023-11-29 17:21:36 +01:00 |
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d8950051e8
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working on ufG0T0pp
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2023-11-29 17:16:33 +01:00 |
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83c1e8de49
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fix bug in sort_ppRPA
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2023-11-29 16:23:49 +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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8469a6b91c
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ufG0T0pp
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2023-11-28 19:15:39 +01:00 |
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Pierre-Francois Loos
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370ddf6c16
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modified print again
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2023-11-28 14:44:26 +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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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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