Abdallah Ammar
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9c459583bd
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added torus modif in 2e-integrals
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2024-08-31 20:30:48 +02:00 |
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Abdallah Ammar
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5d96362250
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NAI + KI added
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2024-08-31 17:47:06 +02:00 |
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AbdAmmar
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dd79aac20a
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Merge pull request #343 from QuantumPackage/dev-stable
Dev stable
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2024-08-24 22:03:54 +02:00 |
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Abdallah Ammar
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b37256e6c6
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added & tested torus overlap
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2024-08-24 20:44:47 +02:00 |
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Abdallah Ammar
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d6a0dfa1f6
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Merge branch 'torus' of https://github.com/QuantumPackage/qp2 into torus
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2024-08-24 14:54:22 +02:00 |
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Abdallah Ammar
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886ed20290
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added Torus param
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2024-08-24 14:54:08 +02:00 |
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Abdallah Ammar
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04f1b38b5f
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added Torus param
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2024-08-24 14:52:35 +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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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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860121d404
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H_oo on GPU
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2024-06-29 02:59:51 +02:00 |
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b467bef6dd
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Forgot file
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2024-06-28 21:37:14 +02:00 |
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c7df9a72cc
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Fixing again actions
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2024-06-28 21:32:04 +02:00 |
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a5f4f0516e
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Fixing compile
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2024-06-28 17:40:01 +02:00 |
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85b1035cfb
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Working on CCSD
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2024-06-28 17:33:08 +02:00 |
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d3d89022bc
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Move GPU modules to plugins
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2024-06-28 16:51:23 +02:00 |
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caec518384
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Added Nvidia module
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2024-06-28 14:53:48 +02:00 |
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fa6d141949
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Introducing GPU in CCSD
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2024-06-27 15:45:52 +02:00 |
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