Struct rest::ctrl_io::InputKeywords

source · [−]
pub struct InputKeywords {
Show 47 fields
    pub print_level: usize,
    pub basis_path: String,
    pub basis_type: String,
    pub auxbas_path: String,
    pub auxbas_type: String,
    pub use_auxbas: bool,
    pub eri_type: String,
    pub xc: String,
    pub charge: f64,
    pub spin: f64,
    pub spin_channel: usize,
    pub spin_polarization: bool,
    pub frozen_core_postscf: i32,
    pub frequency_points: usize,
    pub freq_grid_type: usize,
    pub freq_cut_off: f64,
    pub radial_precision: f64,
    pub min_num_angular_points: usize,
    pub max_num_angular_points: usize,
    pub grid_gen_level: usize,
    pub hardness: usize,
    pub pruning: String,
    pub rad_grid_method: String,
    pub external_grids: String,
    pub even_tempered_basis: String,
    pub etb_start_atom_number: usize,
    pub etb_beta: f64,
    pub mixer: String,
    pub mix_param: f64,
    pub num_max_diis: usize,
    pub start_diis_cycle: usize,
    pub max_scf_cycle: usize,
    pub scf_acc_rho: f64,
    pub scf_acc_eev: f64,
    pub scf_acc_etot: f64,
    pub chkfile: String,
    pub restart: bool,
    pub guessfile: String,
    pub external_init_guess: bool,
    pub initial_guess: String,
    pub noiter: bool,
    pub check_stab: bool,
    pub fciqmc_dump: bool,
    pub wfn_in_real_space: usize,
    pub cube: bool,
    pub molden: bool,
    pub num_threads: Option<usize>,

}

Fields

print_level: usizebasis_path: Stringbasis_type: Stringauxbas_path: Stringauxbas_type: Stringuse_auxbas: booleri_type: Stringxc: Stringcharge: f64spin: f64spin_channel: usizespin_polarization: boolfrozen_core_postscf: i32frequency_points: usizefreq_grid_type: usizefreq_cut_off: f64radial_precision: f64min_num_angular_points: usizemax_num_angular_points: usizegrid_gen_level: usizehardness: usizepruning: Stringrad_grid_method: Stringexternal_grids: Stringeven_tempered_basis: Stringetb_start_atom_number: usizeetb_beta: f64mixer: Stringmix_param: f64num_max_diis: usizestart_diis_cycle: usizemax_scf_cycle: usizescf_acc_rho: f64scf_acc_eev: f64scf_acc_etot: f64chkfile: Stringrestart: boolguessfile: Stringexternal_init_guess: boolinitial_guess: Stringnoiter: boolcheck_stab: boolfciqmc_dump: boolwfn_in_real_space: usizecube: boolmolden: boolnum_threads: Option<usize>

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