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Commit Graph

8 Commits

Author SHA1 Message Date
Emmanuel Giner
188ccf0d06 removed bug in subroutine of dav_general_mat 2022-01-20 20:10:50 +01:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Emmanuel Giner
5b8580fe2d some cleaning 2021-01-02 15:40:03 +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
Emmanuel Giner
ee267e27e9 minor modifs 2020-09-21 15:38:26 +02:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00