20 Commits

Author	SHA1	Message	Date
Anthony Scemama	5fb6ed0180	Added JSON in FCI	2023-04-24 00:50:07 +02:00
Anthony Scemama	5039bb674d	Fixed need for JSON	2023-04-21 18:08:54 +02:00
Anthony Scemama	94662d3da0	Introduced JSON	2023-04-21 15:11:50 +02:00
Anthony Scemama	610304c37a	Accelerate HF	2021-03-22 09:25:36 +01:00
Anthony Scemama	2465b1b91d	Comment to optimize DIIS	2021-03-21 10:26:03 +01:00
Anthony Scemama	8c4e5a3b15	HF	2021-03-01 13:15:21 +01:00
Anthony Scemama	18e0818e9d	Fixed tests	2020-11-11 16:54:41 +01:00
Anthony Scemama	6b2020d40d	Orthogonalize MOs	2020-11-11 10:26:36 +01:00
Anthony Scemama	6c930b70f5	Added restoration of symmetry	2020-11-11 01:12:52 +01:00
Anthony Scemama	202d00ca3a	minor change	2020-09-02 17:09:19 +02:00
Anthony Scemama	13abddef2d	Orthogonalized PT2	2020-08-31 23:31:10 +02:00
Anthony Scemama	614cf3b318	Fixed NaN bug in DIIS	2020-08-31 11:37:00 +02:00
Anthony Scemama	811cdf86a6	updated tests	2020-05-26 11:00:35 +02:00
Anthony Scemama	465737c85a	DIIS stability	2020-05-25 23:34:51 +02:00
Anthony Scemama	a460863632	DIIS stability	2020-05-25 23:32:23 +02:00
Anthony Scemama	5803482a60	Fixed NaN in SCF	2020-05-25 23:27:38 +02:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	2d81db3911	More stable SCF	2020-03-06 13:55:37 +01:00
Anthony Scemama	f4bff28cd1	Warnings in documentation	2019-01-29 17:09:08 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00