eginer
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974a4977ac
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starting jpsiking
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2024-09-08 18:45:15 +02:00 |
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eginer
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d9cd6e2b37
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-09-05 22:02:20 +02:00 |
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eginer
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1221d48395
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failure attempts in mu(r)
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2024-09-05 22:01:22 +02:00 |
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Yann Damour
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9ea46e4b42
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Merge pull request #345 from Ydrnan/dev-stable-properties
fix transition numbering
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2024-09-05 11:25:48 +02:00 |
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aa213eacf9
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fix transition numbering
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2024-09-05 11:00:01 +02:00 |
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AbdAmmar
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01331ff512
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Merge pull request #344 from AbdAmmar/dev-stable
Dev stable
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2024-08-27 15:36:21 +02:00 |
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AbdAmmar
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07c4db5ae0
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Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
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2024-08-27 15:25:04 +02:00 |
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eginer
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65bef0b266
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new attempt of mu(r)
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2024-08-27 15:24:46 +02:00 |
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Abdallah Ammar
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674635c057
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remove double counting of nuclear repulsion
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2024-08-27 15:23:42 +02:00 |
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AbdAmmar
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2e6df70e03
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cleaning in cpu vs gpu comparison
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2024-08-13 12:19:30 +02:00 |
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AbdAmmar
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bf15b68b0b
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add normal-ordering with CuTC
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2024-08-13 10:57:44 +02:00 |
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AbdAmmar
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4e9143133a
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added 1e-noL with CUDA
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2024-08-10 18:13:23 +02:00 |
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Abdallah Ammar
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2b24424891
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2e-noL with CUDA
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2024-08-08 23:41:03 +02:00 |
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Abdallah Ammar
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df1c27c767
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Optim in int2_grad1_u12_bimo_t
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2024-08-08 12:47:47 +02:00 |
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Abdallah Ammar
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09cf7da815
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-08-08 11:40:02 +02:00 |
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Abdallah Ammar
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84445aa591
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Combine calculation of Left & RIGHT MOs in r
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2024-08-08 11:39:42 +02:00 |
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AbdAmmar
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4744fc7360
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openmp issue solved
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2024-08-05 14:50:37 +02:00 |
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AbdAmmar
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67a2f0eb0c
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openmp issue solved
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2024-08-05 14:49:35 +02:00 |
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Abdallah Ammar
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dee440747f
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devide BH jast coeff by 2 direct
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2024-08-04 11:58:19 +02:00 |
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Abdallah Ammar
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e20d44c6af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-08-03 18:11:29 +02:00 |
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Abdallah Ammar
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672fdfd7f2
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cuda tc-integrals tested
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2024-08-03 18:10:57 +02:00 |
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Abdallah Ammar
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c4b19af2ec
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cuda tc-integrals tested
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2024-08-03 18:08:23 +02:00 |
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Abdallah Ammar
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8e0fe19ab4
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fixed path for install
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2024-08-03 12:32:35 +02:00 |
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Abdallah Ammar
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4bd8b710a5
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CuTC integrals: OK
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2024-08-02 21:16:27 +02:00 |
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Abdallah Ammar
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76ec02812e
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fix nb of blocks autom
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2024-08-02 12:19:05 +02:00 |
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Abdallah Ammar
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f43ee8cf61
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int2_grad1_u12_ao is computed correctly on CUDA
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2024-08-01 18:29:50 +02:00 |
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Abdallah Ammar
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b6b0ed5d22
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WORKING ON DEBUG CUDA-INTEG
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2024-08-01 10:05:47 +02:00 |
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4d5467218d
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Fix state following when N_states_diag is too small
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2024-07-31 17:51:54 +02:00 |
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Abdallah Ammar
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eb236e0112
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-07-29 17:22:53 +02:00 |
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AbdAmmar
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4d79bd135f
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Merge pull request #39 from QuantumPackage/dev-stable
Dev stable
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2024-07-29 17:20:48 +02:00 |
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edf3a27534
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rank_max
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2024-07-29 16:15:48 +02:00 |
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eginer
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cb8bef2ecd
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added gradients of mu_mf
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2024-07-24 12:43:20 +02:00 |
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eginer
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a0140b9b0a
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added mu_of_r_mean_field.irp.f
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2024-07-24 12:20:16 +02:00 |
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eginer
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4af118c4e6
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-16 17:44:58 +02:00 |
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eginer
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31028f8979
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fixed some weird dependencies in TC, introduced an AO cholesky 2e function
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2024-07-16 17:44:48 +02:00 |
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eginer
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6985d4d549
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the casscf does not work with mo optimization ...
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2024-07-12 18:25:17 +02:00 |
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cbe4400a30
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-07-12 17:59:41 +02:00 |
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eginer
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228796cff5
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split the mo_optimization into mo_optimizatio_utils and mo_optimization
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2024-07-12 17:41:15 +02:00 |
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4a9a11c630
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GPU acceleration compute_tc_int
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2024-07-12 17:32:41 +02:00 |
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eginer
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d7bf334fc0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-12 16:20:12 +02:00 |
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eginer
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505d10084c
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Choleskization of the CASSCF
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2024-07-12 16:19:53 +02:00 |
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d1ef3e178f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-12 15:05:17 +02:00 |
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eginer
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56450ed043
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introduced functions mimicking the arrays
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2024-07-11 19:09:20 +02:00 |
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eginer
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31ec3ace05
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correct transformation of cholesky vectors on the NO basis
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2024-07-11 14:22:27 +02:00 |
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eginer
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d219dc1026
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beginning to put cholesky in CASSCF
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2024-07-11 13:57:28 +02:00 |
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f5cf674d7b
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Fix link stage for intel gpus
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2024-07-09 23:04:22 +02:00 |
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e4ad73a87e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-07-09 22:28:08 +02:00 |
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6c275d54ef
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Fix intent
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2024-07-09 22:14:19 +02:00 |
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44b8e22e7a
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Fixed sycl
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2024-07-09 22:02:13 +02:00 |
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dd9c6dcc03
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Introducing dpcpp
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2024-07-09 21:12:10 +02:00 |
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