29 Commits

Author	SHA1	Message	Date
Anthony Scemama	e7780804bf	CAS+EN OK	2019-03-18 23:38:01 +01:00
Anthony Scemama	2c8a303e40	Added MP2	2019-03-18 12:41:32 +01:00
Anthony Scemama	aec8128889	Better guess	2019-03-05 01:12:13 +01:00
Anthony Scemama	c9c039c2fe	Improved Huckel guess	2019-03-05 00:55:08 +01:00
Anthony Scemama	b72a1e251e	Added Hartree-Fock guess with projection	2019-03-04 19:01:54 +01:00
Anthony Scemama	6e68eef645	A lot of cleaning in HF	2019-03-01 21:56:46 +01:00
Anthony Scemama	bdb547c346	Cleaned RHF	2019-03-01 11:47:13 +01:00
Anthony Scemama	9a46fe36a4	Sparse vectors	2019-02-27 21:28:56 +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	47691d0a0a	Determinant space OK	2019-02-20 19:43:16 +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	4f41af9e31	Four-idx transformation	2018-07-20 16:10:20 +02:00
Anthony Scemama	955f9d014b	Added tests for AOBasis	2018-07-05 00:39:44 +02:00
Anthony Scemama	125e5dac4c	Introduced Alcotest	2018-07-04 20:24:57 +02:00
Anthony Scemama	4dec632e5a	Introduced difference of Fock matrices for SCF convergence	2018-07-04 19:23:19 +02:00
Anthony Scemama	871cb2b6d8	Accelerated SCF	2018-07-04 18:42:26 +02:00
Anthony Scemama	26bcd62db4	Added small_core function	2018-07-04 18:08:38 +02:00
Anthony Scemama	f94a5ac268	Nuclei for T2	2018-06-29 16:04:40 +02:00
Anthony Scemama	8ded68a447	Added stream in Four_idx	2018-06-28 14:43:24 +02:00
Anthony Scemama	e4a3e1da97	Fixed overflow in Boys function	2018-06-27 13:13:59 +02:00
Anthony Scemama	c1a53f40e8	Added MatrixOnBasis	2018-06-13 19:03:42 +02:00
Anthony Scemama	9e5933f0d0	Introduced AOBasis	2018-06-13 17:49:58 +02:00
Anthony Scemama	63f0b379de	Accelerated FourIdxStorage	2018-06-01 10:26:22 +02:00
Anthony Scemama	15390759f9	Accelerated RHF	2018-05-31 18:50:34 +02:00
Anthony Scemama	e81a48dc73	Huckel guess and DIIS OK	2018-05-31 17:48:54 +02:00
Anthony Scemama	3482e02695	Working on DIIS	2018-05-31 16:46:45 +02:00