22 Commits

Author	SHA1	Message	Date
Anthony Scemama	28e6241346	Working n multipole integrals	2020-04-19 18:38:14 +02:00
Anthony Scemama	a03cf66eab	Working on nb	2019-12-03 09:13:57 +01:00
Anthony Scemama	bb8654b17c	Debugging	2019-11-20 16:42:28 +01:00
Anthony Scemama	08e41378dd	Rephasing	2019-11-14 10:58:57 +01:00
Anthony Scemama	72307bcec8	[@tailcall] statements	2019-09-10 18:39:14 +02:00
Anthony Scemama	3874dd1d95	Moved 4-idx into FourIndex.mli	2019-03-21 00:44:10 +01:00
Anthony Scemama	e7780804bf	CAS+EN OK	2019-03-18 23:38:01 +01:00
Anthony Scemama	b72a1e251e	Added Hartree-Fock guess with projection	2019-03-04 19:01:54 +01:00
Anthony Scemama	58e1be95e5	Parallelized FCI and 4idx	2019-03-02 18:50:12 +01:00
Anthony Scemama	6e68eef645	A lot of cleaning in HF	2019-03-01 21:56:46 +01:00
Anthony Scemama	56e146f790	Open-shell FCI OK	2019-02-26 12:47:23 +01:00
Anthony Scemama	b83b23913e	ROHF OK	2019-02-26 12:05:14 +01:00
Anthony Scemama	4452d445f5	Working on parallelism	2019-02-25 14:37:20 +01:00
Anthony Scemama	ecf61058f9	S2 is programmed in CI	2019-02-22 19:19:11 +01:00
Anthony Scemama	f2794fa54e	FCI OK	2019-02-22 00:18:32 +01:00
Anthony Scemama	e634e84e87	Spindet_space ok with frozen core	2019-02-20 18:28:03 +01:00
Anthony Scemama	ccb4967993	Cleaned AO Basis	2019-02-20 18:24:44 +01:00
Anthony Scemama	8454863e91	Cleaned simulation	2019-02-20 18:15:15 +01:00
Anthony Scemama	b858e8a4b8	Added Anderson's algorithm	2019-02-19 17:36:07 +01:00
Anthony Scemama	883e369b4e	Fixed 4-idx	2018-08-05 00:31:48 +02:00
Anthony Scemama	9ff27d2639	Added sign in determinants	2018-07-20 19:02:56 +02:00
Anthony Scemama	4f41af9e31	Four-idx transformation	2018-07-20 16:10:20 +02:00