scemama/qp_plugins_scemama
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184 Commits 1 Branch 0 Tags 26 MiB
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Commit Graph

9 Commits

Author SHA1 Message Date
Emmanuel Giner
bc2ecb8b2d minor modifs in casscf 2021-07-22 23:31:08 +02:00
Emmanuel Giner
14f4a79a4b added new stopping criterion in CASSCF 2021-07-21 11:30:05 +02:00
Emmanuel Giner
041a8fce54 moved from touch to soft_touch state_following_casscf in casscf.irp.f 2021-07-04 17:11:43 +02:00
Emmanuel Giner
501cc317d6 added the possibility to have a gradient based convergence in casscf 2021-07-02 18:04:05 +02:00
Emmanuel Giner
08b3f247f0 added the possibility to diagonalize the SXmatrix with Davidson 2021-07-02 17:46:24 +02:00
Emmanuel Giner
98c3948d6a changed hessian in order to better select the blocks 2021-07-02 16:02:33 +02:00
Emmanuel Giner
1edbd0b890 added the diagonal hessian 2021-07-01 18:16:23 +02:00
Emmanuel Giner
90e9d4bf7e casscf works with full integral transformation 2021-06-30 18:31:03 +02:00
Anthony Scemama
cf7601575a Added CASSCF 2020-10-26 13:45:08 +01:00