Abdallah Ammar
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4d8adcd6a2
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fixed bug in RMP call
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2024-09-01 15:07:01 +02:00 |
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AbdAmmar
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fe1abef827
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Merge pull request #10 from pfloos/mo_num
Mo num
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2024-09-01 14:33:53 +02:00 |
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Abdallah Ammar
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20875a51a4
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fixed conf in pCCD
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2024-09-01 14:33:36 +02:00 |
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AbdAmmar
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a532fe1063
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Merge pull request #9 from pfloos/utest
Utest
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2024-09-01 13:54:33 +02:00 |
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Abdallah Ammar
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5925fb73bc
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RHF in nOrb representation has been tested
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2024-09-01 13:50:29 +02:00 |
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Abdallah Ammar
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294ff753ac
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few modifs
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2024-08-31 13:30:34 +02:00 |
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AbdAmmar
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a44839e67d
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absolute path for bench
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2024-08-30 20:38:00 +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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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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Abdallah Ammar
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fadd1b3929
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added eval diff with ref
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2024-08-30 00:10:19 +02:00 |
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Abdallah Ammar
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76c797fa4a
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spinner simulation
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2024-08-29 23:18:44 +02:00 |
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Abdallah Ammar
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9aebbe74f0
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saving
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2024-08-29 20:48:16 +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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0262e73353
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saving (found BUG in RGWC)
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2024-08-29 09:45:30 +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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1a195f90cc
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add SQLite database
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2024-08-28 01:06:31 +02:00 |
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Abdallah Ammar
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4b03a45e58
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added class for RHF
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2024-08-27 23:32:11 +02:00 |
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AbdAmmar
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1de213dc89
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Merge pull request #7 from AbdAmmar/master
optimizations in pp-RPA & pp-BSE
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2024-08-26 15:28:40 +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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