[cc_thresh_conv] type: double precision doc: Threshold for the convergence of the residual equations. interface: ezfio,ocaml,provider default: 1e-6 [cc_max_iter] type: integer doc: Maximum number of iterations. interface: ezfio,ocaml,provider default: 100 [cc_diis_depth] type: integer doc: Maximum depth of the DIIS, i.e., maximum number of iterations that the DIIS keeps in memory. Warning, we allocate matrices with the diis depth at the beginning without update. If you don't have enough memory it should crash in memory. interface: ezfio,ocaml,provider default: 8 [cc_level_shift] type: double precision doc: Level shift for the CC interface: ezfio,ocaml,provider default: 0.0 [cc_level_shift_guess] type: double precision doc: Level shift for the guess of the CC amplitudes interface: ezfio,ocaml,provider default: 0.0 [cc_update_method] type: character*(32) doc: Method used to update the CC amplitudes. none -> normal, diis -> with diis. interface: ezfio,ocaml,provider default: diis [cc_guess_t1] type: character*(32) doc: Guess used to initialize the T1 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk. interface: ezfio,ocaml,provider default: MP [cc_guess_t2] type: character*(32) doc: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk. interface: ezfio,ocaml,provider default: MP [io_amplitudes] type: Disk_access doc: Read/Write |CCSD| amplitudes from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None [cc_par_t] type: logical doc: If true, the CCSD(T) will be computed. interface: ezfio,ocaml,provider default: False [cc_dev] type: logical doc: Only for dev purposes. interface: ezfio,ocaml,provider default: False [cc_ref] type: integer doc: Index of the reference determinant in psi_det for CC calculation. interface: ezfio,ocaml,provider default: 1