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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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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9ad69bb27d
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GPU accelerated CCSD
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2024-07-09 03:27:54 +02:00 |
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f09e91cb22
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Working on CCSD GPU
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2024-07-09 02:59:26 +02:00 |
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5b1e5f84e6
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Working on r2
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2024-07-04 14:52:09 +02:00 |
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a788426aa5
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Working on r2
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2024-07-04 12:01:16 +02:00 |
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7ceb8fdcca
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Finished r1
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2024-07-03 18:24:13 +02:00 |
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d686972988
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-03 16:13:17 +02:00 |
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2f8e7bd4f7
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Updated to read CHolesky MO integrals from TREXIO
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2024-07-03 15:32:38 +02:00 |
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cc09f8c61a
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Minor changes in Cholesky
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2024-07-03 14:52:20 +02:00 |
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6dfa8f8b32
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-07-03 14:50:14 +02:00 |
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92fe3a6f84
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Working on r1
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2024-07-02 18:36:19 +02:00 |
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447cdcd907
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Working on r1
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2024-07-02 17:22:41 +02:00 |
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2bead959d0
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Fxied GPU interface for gfortran
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2024-07-02 13:58:19 +02:00 |
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44a7729f65
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H_ finished in CCSD
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2024-07-01 19:00:27 +02:00 |
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d3c1994c64
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H_vv
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2024-07-01 18:04:48 +02:00 |
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