183 Commits

Author	SHA1	Message	Date
eginer	974a4977ac	starting jpsiking	2024-09-08 18:45:15 +02:00
eginer	d9cd6e2b37	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-09-05 22:02:20 +02:00
eginer	1221d48395	failure attempts in mu(r)	2024-09-05 22:01:22 +02:00
eginer	65bef0b266	new attempt of mu(r)	2024-08-27 15:24:46 +02:00
Abdallah Ammar	674635c057	remove double counting of nuclear repulsion	2024-08-27 15:23:42 +02:00
AbdAmmar	2e6df70e03	cleaning in cpu vs gpu comparison	2024-08-13 12:19:30 +02:00
AbdAmmar	bf15b68b0b	add normal-ordering with CuTC	2024-08-13 10:57:44 +02:00
AbdAmmar	4e9143133a	added 1e-noL with CUDA	2024-08-10 18:13:23 +02:00
Abdallah Ammar	2b24424891	2e-noL with CUDA	2024-08-08 23:41:03 +02:00
Abdallah Ammar	df1c27c767	Optim in int2_grad1_u12_bimo_t	2024-08-08 12:47:47 +02:00
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
Anthony Scemama	cbe4400a30	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-07-12 17:59:41 +02:00
Anthony Scemama	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
Anthony Scemama	f5cf674d7b	Fix link stage for intel gpus	2024-07-09 23:04:22 +02:00
Anthony Scemama	44b8e22e7a	Fixed sycl	2024-07-09 22:02:13 +02:00
Anthony Scemama	dd9c6dcc03	Introducing dpcpp	2024-07-09 21:12:10 +02:00
Anthony Scemama	7ceb8fdcca	Finished r1	2024-07-03 18:24:13 +02:00
Anthony Scemama	447cdcd907	Working on r1	2024-07-02 17:22:41 +02:00
Anthony Scemama	2bead959d0	Fxied GPU interface for gfortran	2024-07-02 13:58:19 +02:00
Anthony Scemama	d3c1994c64	H_vv	2024-07-01 18:04:48 +02:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	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