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 |
|
eginer
|
2af293fd29
|
minor modifs in BH jastrows
|
2024-05-08 17:38:54 +02:00 |
|
eginer
|
a38bf00975
|
updated default keywords in tc_keywords and ao_twoe_e_ints
|
2024-05-08 17:26:48 +02:00 |
|
eginer
|
22241d5b33
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-07 21:07:33 +02:00 |
|
eginer
|
42fdb3c435
|
it works with new routines for pt2 tc
|
2024-05-07 21:00:19 +02:00 |
|
eginer
|
687259c25f
|
working on the matrix elements both
|
2024-05-07 20:32:48 +02:00 |
|
