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Commit Graph

17 Commits

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