[threshold_davidson] type: Threshold doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false. interface: ezfio,provider,ocaml default: 1.e-10 [threshold_nonsym_davidson] type: Threshold doc: Thresholds of non-symetric Davidson's algorithm interface: ezfio,provider,ocaml default: 1.e-10 [davidson_sze_max] type: Strictly_positive_int doc: Number of micro-iterations before re-contracting default: 15 interface: ezfio,provider,ocaml [state_following] type: logical doc: If |true|, the states are re-ordered to match the input states default: False interface: ezfio,provider,ocaml [disk_based_davidson] type: logical doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is availabl default: True interface: ezfio,provider,ocaml [n_states_diag] type: States_number doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag default: 4 interface: ezfio,ocaml [n_det_max_full] type: Det_number_max doc: Maximum number of determinants where |H| is fully diagonalized interface: ezfio,provider,ocaml default: 1000 [threshold_davidson_from_pt2] type: logical doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2 interface: ezfio,provider,ocaml default: false [distributed_davidson] type: logical doc: If |true|, use the distributed algorithm default: True interface: ezfio,provider,ocaml