122 Commits

Author	SHA1	Message	Date
Pierre-Francois Loos	1dea272863	commit before enzo pull	2022-02-15 20:14:01 +01:00
Clotilde Marut	82fd7c5fb4	merge with T2	2022-02-07 10:45:18 +01:00
Clotilde Marut	5b436558ed	CC-B88 kappa in DD and many other things	2022-02-07 10:40:50 +01:00
Pierre-Francois Loos	03f41ef20c	level shift and proper guess	2022-02-02 15:06:51 +01:00
Pierre-Francois Loos	f7718c8ab1	clean linear response and static BSE2 kernel	2022-01-31 13:19:42 +01:00
Pierre-Francois Loos	0f7cde9766	fix bug in eDFT rcond not initialized	2022-01-24 10:29:27 +01:00
Pierre-Francois Loos	e1f67c94d4	GM in GT	2022-01-06 13:48:15 +01:00
Pierre-Francois Loos	94a4a2937c	fix probleme HOMO/LUMO	2022-01-06 11:18:34 +01:00
Clotilde Marut	2c86a41d0d	safety commit	2022-01-06 11:18:07 +01:00
Clotilde Marut	2b58358681	eDFT code OK	2021-12-16 21:42:58 +01:00
Pierre-Francois Loos	11703f2706	fix bug in LZc	2021-12-07 09:44:27 +01:00
Pierre-Francois Loos	bbe1c4b2ff	fix N-centered	2021-12-06 15:27:39 +01:00
Clotilde Marut	c14f6c9aa1	CC modifs	2021-12-06 10:03:28 +01:00
Pierre-Francois Loos	df0ee9e46f	OK with eDFT	2021-12-01 11:17:48 +01:00
Pierre-Francois Loos	13185c8b64	individual energies are working	2021-12-01 10:54:51 +01:00
Pierre-Francois Loos	1b6e7e9e0f	looking for bug	2021-11-30 13:43:37 +01:00
Pierre-Francois Loos	329209cf9c	commit before removing restricted obselete routines	2021-11-30 09:29:23 +01:00
Pierre-Francois Loos	bd8e827c1c	individual energies seems to work	2021-11-29 23:33:35 +01:00
Pierre-Francois Loos	b9cf1fe6d5	individual energies seems to work	2021-11-29 23:32:49 +01:00
Pierre-Francois Loos	851ac5eb46	removing aCC_w	2021-11-29 13:21:45 +01:00
Pierre-Francois Loos	ed05965399	commit b4 indiv energy	2021-11-29 13:11:01 +01:00
Clotilde Marut	73f1ffaad3	CC functional	2021-11-25 17:45:48 +01:00
Pierre-Francois Loos	aadf942f83	curvature corrected functional revisited	2021-11-24 10:25:48 +01:00
Pierre-Francois Loos	388db3ca6e	HF individual energy working	2021-11-08 09:55:39 +01:00
Pierre-Francois Loos	52c224416f	fix problem with threshold	2021-11-02 11:07:34 +01:00
Pierre-Francois Loos	f95e0d4dfc	forgot initialization	2021-11-02 10:57:41 +01:00
Pierre-Francois Loos	dc2f8b054c	fix bug in individual energies for VWN	2021-11-01 21:51:02 +01:00
Pierre-Francois Loos	95ae0073ee	properly included SOSEX (still probably bugged)	2021-10-26 18:45:49 +02:00
Pierre-Francois Loos	954a33d07f	fix bug	2021-10-26 11:42:50 +02:00
Pierre-Francois Loos	20281b2c8d	4-state eDFT	2021-10-25 12:20:25 +02:00
Pierre-Francois Loos	494204113b	new version of SOSEX (need serious debugging)	2021-10-22 21:10:31 +02:00
Pierre-Francois Loos	87d4c8ac9a	fixing bug in BSE@GT	2021-10-19 14:09:33 +02:00
Pierre-Francois Loos	e6ae8b0001	adding Ncentered for correlation	2021-10-14 10:38:53 +02:00
Pierre-Francois Loos	ba0e0c1731	ispinloop	2021-10-12 14:40:40 +02:00
Pierre-Francois Loos	b24950b706	bug in UG0F2	2021-10-08 15:18:21 +02:00
Pierre-Francois Loos	5e6e95b887	update before antoine mess	2021-05-19 14:50:25 +02:00
Pierre-Francois Loos	6d590f237f	fix bug in URPA	2021-04-01 22:04:23 +02:00
Pierre-Francois Loos	372a1a3b0e	dipole in UKS	2021-03-25 11:05:56 +01:00
Pierre-Francois Loos	d01e7c248c	debug qsGF2/qsUGF2	2021-03-23 19:50:46 +01:00
Pierre-Francois Loos	5f55c1af4d	fixing up qsGW Ec	2021-03-01 14:55:29 +01:00
Pierre-Francois Loos	622cf19331	potental PW92	2021-02-25 15:02:16 +01:00
Pierre-Francois Loos	272e47ed27	UVWN3 for Gaussian B3LYP	2021-02-25 10:55:08 +01:00
Pierre-Francois Loos	6e82622670	make UKS easier	2021-02-15 22:31:41 +01:00
Pierre-Francois Loos	144b5904cb	fix small bug	2021-02-15 21:44:24 +01:00
Pierre-Francois Loos	0f28af6d50	Vxc in GW	2021-02-15 17:27:06 +01:00
Pierre-Francois Loos	de4927aad4	hybrids	2021-02-14 22:52:17 +01:00
Pierre-Francois Loos	da8c1c691e	B3LYP works	2021-02-14 21:54:10 +01:00
Pierre-Francois Loos	692962fac2	fix bug	2021-02-13 22:48:32 +01:00
Pierre-Francois Loos	337e801ecd	LYP done	2021-02-13 22:31:46 +01:00
Pierre-Francois Loos	e505d6d1a2	potential for LYP done	2021-02-13 16:06:38 +01:00