AbdAmmar
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bb155c0dfd
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J_qmckl en & ee
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2023-09-15 11:30:10 +02:00 |
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eginer
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9b4082c235
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added OMP loops in H_tc_triple psi
continuous-integration/drone/push Build is failing
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2023-09-15 01:06:32 +02:00 |
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eginer
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73fc6078ca
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fixed stupid bug in purely parallel spin triple excitation term
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2023-09-14 19:55:41 +02:00 |
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eginer
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14edfa839b
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added full three body
continuous-integration/drone/push Build is failing
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2023-09-13 18:42:50 +02:00 |
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eginer
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6ba3f48acb
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added general Slater rules
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2023-09-13 18:28:52 +02:00 |
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eginer
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81cc21670a
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Merge commit '8b14a2b7' into dev-stable
continuous-integration/drone/push Build is failing
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2023-09-13 13:10:46 +02:00 |
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eginer
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8b14a2b7ab
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Added spin dependent two-rdm.
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2023-09-13 13:08:33 +02:00 |
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eginer
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3f95bf40ed
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tc-two-rdm broken ...
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2023-09-13 12:58:26 +02:00 |
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AbdAmmar
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a91de1ff03
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-09-12 21:01:42 +02:00 |
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AbdAmmar
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677b58ae61
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noL dredding
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2023-09-12 21:00:56 +02:00 |
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AbdAmmar
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19b9976d13
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noL dredding
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2023-09-12 20:43:54 +02:00 |
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AbdAmmar
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e288c40d8b
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NO: L1 & L2 added and tested
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2023-09-12 16:52:58 +02:00 |
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AbdAmmar
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a88730f10f
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NO-L0 V0
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2023-09-12 11:57:38 +02:00 |
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AbdAmmar
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3270602419
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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
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2023-09-07 21:13:57 +02:00 |
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AbdAmmar
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8739c26509
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OPTIMZATIONS IN 4-ind integ
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2023-09-06 21:03:22 +02:00 |
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AbdAmmar
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7076fcd202
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normal order V2 FROZEN CORE
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2023-09-06 19:52:53 +02:00 |
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AbdAmmar
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1f56b5d0f4
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num integ grad & grad squared
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2023-09-05 11:52:08 +02:00 |
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AbdAmmar
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38f8b96d41
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numerical integrals: 1 shot --> blocks over r2
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2023-09-04 22:27:18 +02:00 |
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AbdAmmar
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63f6404f8e
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added OPENMP on 1/r12
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2023-09-02 18:11:05 +02:00 |
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AbdAmmar
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90ff4af1a0
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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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Abdallah Ammar
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7d04a650b7
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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eginer
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2ff59e6869
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00 |
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eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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Abdallah Ammar
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8f0f4d3135
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alpha part: full OS
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2023-09-01 10:25:12 +02:00 |
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Abdallah Ammar
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e0a11ad21d
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alpha part: 1st and 2nd terms of OS
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2023-09-01 09:34:54 +02:00 |
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Abdallah Ammar
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024d9019bb
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F(3e) CS optim
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2023-08-31 17:45:12 +02:00 |
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Abdallah Ammar
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5ca864b7b0
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DGEMM for fock_3e_uhf_mo_cs: OK
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2023-08-30 18:49:09 +02:00 |
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2fe164af04
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-08-30 15:21:32 +02:00 |
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7670941650
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sleep
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2023-08-30 15:21:21 +02:00 |
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Abdallah Ammar
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53041958a6
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opt in v_ij_u_cst_mu_j1b_an: tested
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2023-08-29 19:21:54 +02:00 |
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Abdallah Ammar
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8f6df34283
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minor modif
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2023-08-29 14:26:07 +02:00 |
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bb80a3c2a2
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Minor fix in trexio import
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2023-08-25 09:37:05 +02:00 |
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a398fb332b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-08-22 16:00:40 +02:00 |
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eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-22 13:56:31 +02:00 |
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eginer
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50f2fb0bfa
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all gradients are OK !
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2023-08-22 13:48:01 +02:00 |
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c0b221f647
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Change defaults in mo_optimization
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2023-08-22 11:27:36 +02:00 |
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c1704e7841
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
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eginer
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99d856570a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00 |
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eginer
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
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2023-08-21 17:28:56 +02:00 |
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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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eginer
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30c238656f
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Gradient for inactive-->virtual work
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2023-08-21 10:06:58 +02:00 |
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e2416a2d68
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Fix openMP compilation in CCSD
continuous-integration/drone/push Build is failing
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2023-08-21 10:05:48 +02:00 |
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2201733dbe
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 09:56:09 +02:00 |
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a4d7648bb0
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Fix segfault in cholesky due to array syntax
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2023-08-21 09:56:07 +02:00 |
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eginer
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6b56e213d8
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right two-body inactive-virtual gradients implemented
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2023-08-17 18:17:46 +02:00 |
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eginer
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0ffaf820a2
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tc two rdm works for O CISD in biorthonormal basis
continuous-integration/drone/push Build is failing
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2023-08-16 18:10:00 +02:00 |
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eginer
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251a71ce23
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erge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-16 14:06:40 +02:00 |
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eginer
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5dc4fb2928
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naive two rdm in tc works for He in cisd and bi ortho orbitals
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2023-08-16 14:06:29 +02:00 |
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eginer
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a15055e964
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optimization of one-body TC-CASSCF gradients
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2023-08-10 17:26:33 +02:00 |
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