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Author	SHA1	Message	Date
eginer	86cc1690e3	fixed mu_of_r NEED	2024-09-09 12:10:26 +02:00
eginer	d07fb685cd	added mu_of_r.irp.f	2024-09-09 12:02:00 +02:00
eginer	316d81e8cf	fixed termination bug in cholesky for small basis	2024-09-09 11:49:19 +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
Yann Damour	9ea46e4b42	Merge pull request #345 from Ydrnan/dev-stable-properties ... fix transition numbering	2024-09-05 11:25:48 +02:00
ydamour	aa213eacf9	fix transition numbering	2024-09-05 11:00:01 +02:00
AbdAmmar	01331ff512	Merge pull request #344 from AbdAmmar/dev-stable ... Dev stable	2024-08-27 15:36:21 +02:00
AbdAmmar	07c4db5ae0	Merge pull request #40 from QuantumPackage/dev-stable ... Fix state following when N_states_diag is too small	2024-08-27 15:25:04 +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	e20d44c6af	Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable	2024-08-03 18:11:29 +02:00
Abdallah Ammar	672fdfd7f2	cuda tc-integrals tested	2024-08-03 18:10:57 +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
Anthony Scemama	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
Anthony Scemama	edf3a27534	rank_max	2024-07-29 16:15:48 +02:00
eginer	cb8bef2ecd	added gradients of mu_mf	2024-07-24 12:43:20 +02:00
eginer	a0140b9b0a	added mu_of_r_mean_field.irp.f	2024-07-24 12:20:16 +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
eginer	6985d4d549	the casscf does not work with mo optimization ...	2024-07-12 18:25:17 +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
eginer	228796cff5	split the mo_optimization into mo_optimizatio_utils and mo_optimization	2024-07-12 17:41:15 +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	505d10084c	Choleskization of the CASSCF	2024-07-12 16:19:53 +02:00
Anthony Scemama	d1ef3e178f	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-07-12 15:05:17 +02:00
eginer	56450ed043	introduced functions mimicking the arrays	2024-07-11 19:09:20 +02:00
eginer	31ec3ace05	correct transformation of cholesky vectors on the NO basis	2024-07-11 14:22:27 +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