31 Commits

Author	SHA1	Message	Date
eginer	5358bd9a61	working on the grad squared	2022-12-10 15:23:50 +01:00
eginer	7578ce3450	added test_int.irp.f	2022-12-09 18:19:10 +01:00
eginer	0f64565cc8	some conflicts fixed	2022-12-08 17:49:28 +01:00
eginer	7ce04cdd6a	minor modifs	2022-12-08 17:44:40 +01:00
eginer	5bd7b7ca6b	added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f	2022-12-05 12:49:38 +01:00
AbdAmmar	d889e67146	opt-g added	2022-12-05 00:08:00 +01:00
eginer	354ba6cb28	working on test_int in tc_scf	2022-12-02 18:35:03 +01:00
AbdAmmar	a11de84bcd	cycle + vec is slower	2022-11-26 00:45:10 +01:00
AbdAmmar	98f9592b8b	vec Anthony + fixed bugs + cycle	2022-11-25 23:54:33 +01:00
AbdAmmar	a048f1048a	fixed conflict	2022-11-21 14:37:04 +01:00
AbdAmmar	eb37b83763	cycle in integ added	2022-11-21 10:38:42 +01:00
Anthony Scemama	dddd409008	Vectorizing integrals.	2022-11-21 02:13:43 +01:00
Anthony Scemama	80b01d5947	Vectorized int2_u2_j1b2	2022-11-20 23:18:16 +01:00
Anthony Scemama	49cc53e919	Fixed OpenMP	2022-11-20 23:07:43 +01:00
Anthony Scemama	86b4ff44d9	Vectorized int2_grad1u2_grad2u2_j1b2	2022-11-20 22:50:14 +01:00
Anthony Scemama	768e1ac5d8	Vectorizing integrals	2022-11-20 22:29:58 +01:00
Anthony Scemama	76eeade4d5	Vectorizing integrals	2022-11-20 19:27:23 +01:00
Anthony Scemama	c1bdfe7e93	Starting to transpose	2022-11-20 17:23:07 +01:00
Anthony Scemama	b2f79e2581	Vectorizing numerical integrals	2022-11-20 14:17:41 +01:00
eginer	ba7ab7f8ee	beginning to optimize the 3-e potential	2022-11-17 16:46:58 +01:00
eginer	6c41a9f07d	threshold in new jastrow int	2022-11-10 17:02:36 +01:00
AbdAmmar	fccf2fe438	new jast added in QP	2022-10-21 23:27:51 +02:00
AbdAmmar	ad01d2b2e4	v0 of new Jast added	2022-10-20 12:00:06 +02:00
AbdAmmar	b13a315cc1	integrals over r2 tested	2022-10-17 17:51:46 +02:00
AbdAmmar	dbbae1f990	list2, list3, j1b, grad_j1, lapl_j1b ok	2022-10-17 10:55:53 +02:00
AbdAmmar	4f0a0f68fc	u grad u with j1b added	2022-10-13 22:02:22 +02:00
AbdAmmar	fce9db0fce	u^2 j1b^2 added	2022-10-13 20:48:26 +02:00
AbdAmmar	b913277daa	1st term of grad2 added	2022-10-13 19:22:12 +02:00
AbdAmmar	7a4f732e15	1st version of grad + lapl of Jmu_modif	2022-10-12 11:24:09 +02:00
eginer	996c09d220	beginning to work on new jastrow	2022-10-10 18:20:33 +02:00
eginer	bdce53d8b1	added many files and did a lot of documentation for bi-ortho scf	2022-10-05 00:05:22 +02:00