220 Commits

Author	SHA1	Message	Date
eginer	29603f9d91	adapted rs_ks_scf	2025-04-03 17:31:08 +02:00
eginer	160468e99f	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2025-04-02 11:18:32 +02:00
eginer	c993891378	added test_e_pol_grid.irp.f	2025-04-02 11:17:54 +02:00
eginer	e2550f6d99	added the possibility to read/write the extra grid and modified the script to copy the grid	2025-04-01 16:18:07 +02:00
Anthony Scemama	989fcb81b0	Symmetrize pseudo one_e integrals	2025-03-25 17:17:37 +01:00
eginer	7a2e24765c	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2025-03-20 15:35:40 +01:00
eginer	b1fa902513	added test_extra_basis	2025-03-20 15:35:13 +01:00
Anthony Scemama	8ca5bc68da	Fix basis correction	2025-03-20 11:49:21 +01:00
Anthony Scemama	854b917735	Fixed guess	2025-03-19 17:15:26 +01:00
eginer	2037939abb	corrected a bug in qp2/plugins/local/tuto_plugins/tuto_I/traces_one_e.irp.f	2025-03-12 12:29:29 +01:00
eginer	ffe7a8485f	added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis	2025-03-12 12:25:09 +01:00
eginer	52fdf18e74	added exchange integrals	2025-03-12 11:25:27 +01:00
eginer	a6091ef989	two_e_int.irp.f is OK	2025-03-12 11:18:35 +01:00
eginer	a9a91f5a9f	modified fit_1s_basis.irp.f	2025-03-11 23:51:57 +01:00
eginer	8770bf2bf3	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2025-03-11 18:37:12 +01:00
eginer	3552856ca7	working on extra_basis_int	2025-03-11 18:37:00 +01:00
Anthony Scemama	61ddf14ab9	Added average mu(r) with rho^2	2025-02-28 18:04:16 +01:00
Anthony Scemama	ed1253f629	Sort indices for faster access in RDM	2025-02-25 18:09:57 +01:00
eginer	6611722d32	put more explicit print in print_su_pbe_ot.irp.f	2025-02-04 11:31:11 +01:00
eginer	0f6caa3ac0	fixed a stupid bug in f_psi_i_a_v_utils.irp.f	2024-12-30 14:31:02 +01:00
eginer	cf64024884	minor modifs	2024-12-20 16:08:43 +01:00
eginer	e0d93d193b	ao_extra_one_e_dm works	2024-12-18 10:42:26 +01:00
Anthony Scemama	a61f6291da	Removed dupicate provider	2024-12-17 10:47:31 +01:00
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