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

166 Commits

Author SHA1 Message Date
Abdallah Ammar
09cf7da815 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-08-08 11:40:02 +02:00
Abdallah Ammar
84445aa591 Combine calculation of Left & RIGHT MOs in r 2024-08-08 11:39:42 +02:00
AbdAmmar
4744fc7360 openmp issue solved 2024-08-05 14:50:37 +02:00
AbdAmmar
67a2f0eb0c openmp issue solved 2024-08-05 14:49:35 +02:00
Abdallah Ammar
dee440747f devide BH jast coeff by 2 direct 2024-08-04 11:58:19 +02:00
Abdallah Ammar
c4b19af2ec cuda tc-integrals tested 2024-08-03 18:08:23 +02:00
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
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
eginer
4af118c4e6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-16 17:44:58 +02:00
eginer
31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function 2024-07-16 17:44:48 +02:00
cbe4400a30 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-07-12 17:59:41 +02:00
4a9a11c630 GPU acceleration compute_tc_int 2024-07-12 17:32:41 +02:00
eginer
d7bf334fc0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-07-12 16:20:12 +02:00
eginer
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
44b8e22e7a Fixed sycl 2024-07-09 22:02:13 +02:00
dd9c6dcc03 Introducing dpcpp 2024-07-09 21:12:10 +02:00
7ceb8fdcca Finished r1 2024-07-03 18:24:13 +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
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
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
a9d2f0e188 Working on TC ints. Not well tested 2024-06-26 17:55:56 +02:00
Abdallah Ammar
1d0bac25d0 v0 2024-06-26 15:31:44 +02:00
Abdallah Ammar
646607ada4 1st commit 2024-06-26 11:15:30 +02:00
AbdAmmar
0c9245d1b3
Merge pull request #37 from QuantumPackage/dev-stable
Dev stable
2024-06-26 08:27:56 +02:00
09d9a814d2 Added stop in (T) 2024-05-27 11:38:57 +02:00
eginer
70745cbeaa added sparse cholesky mu_of_r 2024-05-23 14:45:33 +02:00
eginer
00a9fdc1b6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-23 10:17:48 +02:00
eginer
49a96d4400 added f_hf_cholesky without big storage in memory 2024-05-23 10:17:31 +02:00
eginer
70f8019960 removed stupid print in tc_keywords/EZFIO.cfg 2024-05-23 10:02:46 +02:00
Emmanuel Giner LCT
957dc8b502 removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f 2024-05-22 17:32:56 +02:00
eginer
4dd4762505 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-22 17:01:52 +02:00
eginer
fca30b9479 minor modifs 2024-05-21 13:01:48 +02:00
eginer
6fb0f2a58e modified scripts/get_fci_tc_conv.sh according to new printing 2024-05-21 12:53:55 +02:00
eginer
723ab06fe3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-21 12:27:40 +02:00
eginer
112f113ccb fixed forgotten stuffs in normal_order_old/NEED 2024-05-21 12:26:30 +02:00
Emmanuel Giner
a6824a4fe8
Merge pull request #336 from QuantumPackage/dev-stable
Dev stable
2024-05-21 12:02:42 +02:00
eginer
ce042fbd78 basis set correction with cholesky works for hf 2024-05-21 12:01:28 +02:00
eginer
8eea5d7f7f fixed a bug in cholesk_ao_transp 2024-05-15 15:41:35 +02:00
Abdallah Ammar
6e2f28b97f COLLAPSE(4) -> COLLAPSE(3) 2024-05-11 10:27:03 +02:00
eginer
812e75982b minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f 2024-05-10 17:23:51 +02:00