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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Commit Graph

2466 Commits

Author SHA1 Message Date
Abdallah Ammar
8e0fe19ab4 fixed path for install 2024-08-03 12:32:35 +02:00
Abdallah Ammar
4bd8b710a5 CuTC integrals: OK 2024-08-02 21:16:27 +02:00
Abdallah Ammar
76ec02812e fix nb of blocks autom 2024-08-02 12:19:05 +02:00
Abdallah Ammar
f43ee8cf61 int2_grad1_u12_ao is computed correctly on CUDA 2024-08-01 18:29:50 +02:00
Abdallah Ammar
b6b0ed5d22 WORKING ON DEBUG CUDA-INTEG 2024-08-01 10:05:47 +02:00
4d5467218d Fix state following when N_states_diag is too small 2024-07-31 17:51:54 +02:00
Abdallah Ammar
eb236e0112 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-07-29 17:22:53 +02:00
AbdAmmar
4d79bd135f
Merge pull request #39 from QuantumPackage/dev-stable
Dev stable
2024-07-29 17:20:48 +02:00
edf3a27534 rank_max 2024-07-29 16:15:48 +02:00
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cb8bef2ecd added gradients of mu_mf 2024-07-24 12:43:20 +02:00
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a0140b9b0a added mu_of_r_mean_field.irp.f 2024-07-24 12:20:16 +02:00
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4af118c4e6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-16 17:44:58 +02:00
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31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function 2024-07-16 17:44:48 +02:00
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6985d4d549 the casscf does not work with mo optimization ... 2024-07-12 18:25:17 +02:00
cbe4400a30 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-07-12 17:59:41 +02:00
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228796cff5 split the mo_optimization into mo_optimizatio_utils and mo_optimization 2024-07-12 17:41:15 +02:00
4a9a11c630 GPU acceleration compute_tc_int 2024-07-12 17:32:41 +02:00
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d7bf334fc0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-12 16:20:12 +02:00
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505d10084c Choleskization of the CASSCF 2024-07-12 16:19:53 +02:00
d1ef3e178f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-12 15:05:17 +02:00
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56450ed043 introduced functions mimicking the arrays 2024-07-11 19:09:20 +02:00
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31ec3ace05 correct transformation of cholesky vectors on the NO basis 2024-07-11 14:22:27 +02:00
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d219dc1026 beginning to put cholesky in CASSCF 2024-07-11 13:57:28 +02:00
f5cf674d7b Fix link stage for intel gpus 2024-07-09 23:04:22 +02:00
e4ad73a87e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-07-09 22:28:08 +02:00
6c275d54ef Fix intent 2024-07-09 22:14:19 +02:00
44b8e22e7a Fixed sycl 2024-07-09 22:02:13 +02:00
dd9c6dcc03 Introducing dpcpp 2024-07-09 21:12:10 +02:00
9ad69bb27d GPU accelerated CCSD 2024-07-09 03:27:54 +02:00
f09e91cb22 Working on CCSD GPU 2024-07-09 02:59:26 +02:00
5b1e5f84e6 Working on r2 2024-07-04 14:52:09 +02:00
a788426aa5 Working on r2 2024-07-04 12:01:16 +02:00
7ceb8fdcca Finished r1 2024-07-03 18:24:13 +02:00
d686972988 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-03 16:13:17 +02:00
2f8e7bd4f7 Updated to read CHolesky MO integrals from TREXIO 2024-07-03 15:32:38 +02:00
cc09f8c61a Minor changes in Cholesky 2024-07-03 14:52:20 +02:00
6dfa8f8b32 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-07-03 14:50:14 +02:00
92fe3a6f84 Working on r1 2024-07-02 18:36:19 +02:00
447cdcd907 Working on r1 2024-07-02 17:22:41 +02:00
2bead959d0 Fxied GPU interface for gfortran 2024-07-02 13:58:19 +02:00
44a7729f65 H_ finished in CCSD 2024-07-01 19:00:27 +02:00
d3c1994c64 H_vv 2024-07-01 18:04:48 +02:00
860121d404 H_oo on GPU 2024-06-29 02:59:51 +02:00
Abdallah Ammar
73066b4ac5 issue with linking with CUDA 2024-06-29 01:16:48 +02:00
b467bef6dd Forgot file 2024-06-28 21:37:14 +02:00
c7df9a72cc Fixing again actions 2024-06-28 21:32:04 +02:00
a5f4f0516e Fixing compile 2024-06-28 17:40:01 +02:00
85b1035cfb Working on CCSD 2024-06-28 17:33:08 +02:00
d3d89022bc Move GPU modules to plugins 2024-06-28 16:51:23 +02:00
Abdallah Ammar
461e2164f8 few modif in TC int 2024-06-28 15:04:34 +02:00