190 Commits

Author	SHA1	Message	Date
eginer	fe675fab92	fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis	2024-12-16 19:01:31 +01:00
eginer	3465065264	added transform basis	2024-12-13 17:35:24 +01:00
eginer	e4b9e4a901	fitting ok	2024-12-12 12:32:41 +01:00
eginer	67d2301fde	beginning the fit on 1s functions	2024-12-11 14:30:42 +01:00
eginer	bb8ecd90e8	all one-body potentials are OK	2024-12-06 15:47:48 +01:00
eginer	7bce3135aa	mixed one-e integrals work	2024-12-06 15:05:47 +01:00
eginer	210179e8a0	pot_ao_extra ints work	2024-12-06 14:55:44 +01:00
eginer	0fdaa03d99	added extra basis	2024-12-04 15:58:59 +01:00
eginer	8f54963655	moved ao_one_e_integrals_from_mo into mo_one_e_ints	2024-11-20 18:26:27 +01:00
eginer	d505c26c79	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-11-20 18:10:09 +01:00
eginer	c0941c5d1d	added print_n2_related_stuff.irp.f	2024-11-06 18:12:40 +01:00
Anthony Scemama	d8192df0ca	Add rm -f in uninstall plugin	2024-09-18 16:44:33 +02:00
eginer	9a284e7fcf	fixed dependencies in jastrow and mu_of_r	2024-09-09 12:23:18 +02:00
eginer	869efdd077	new jpsiking is working on He	2024-09-08 19:14:15 +02:00
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