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code : hopping_from_wcmap.periodic.spinpol
(download) Keywords : (click on the keywords to go to their description) cell_param (compulsory) selected_orb_type_num (compulsory) selected_orb_types (compulsory) sys_morph (compulsory) num_electron num_seed_types seed_types zval_seed_types num_ref (compulsory) ref_dir (compulsory) zdev_tol (compulsory) dzval (compulsory) bond_toll (compulsory) dalpha_tol hop_range (compulsory) hop_range_min (compulsory) k_grid (compulsory) proj_todo (switchable) Description of keywords: cell_param(compulsory) x1(1) x1(2) x1(1) x2(2) x2(2) x2(2) x3(3) x3(3) x3(3) x1 x2 x3 are three lattice vectors selected_orb_type_num(compulsory) integer : number of types of orbitals to be considered as basis This can be less than orb_type_num used for basis generation or less than selected_orb_type_num used in a previous run. Used to construct Hamiltonian in a smaller subset of orbitals than originally considered. selected_orb_types(compulsory) character(1) character(2) ... character(n) n : number of types of orbitals supplied after selected_orb_type_num character(i) : character string to identify the i-th orbitals as used during basis generation sys_morph(compulsory) character : '1d' '2d' '3d' depending on system geometry. Denotes nature of the system morphology. Needed to decide reference for alignement of orbtials. '1d' for strictly 1D system. '2d' for 2D and quasi-1D systems. '3d' for 0D and 3D systems. no default set num_electron integer : number electron as per the valence electrons considered default : number of orbitals considered num_seed_types integer : number atomic entities(seed) considered in excess of H,C,C1,C2,B,N,O seed_types character(1) character(2) ... character(n) : symbols of atomic entities(seed) considered in excess of H,C,C1,C2,B,N,O n : num_seed_types zval_seed_types real(1) real(2) ... real(n) : Z value (similar to atomic number) for atomic entities(seed) considered in excess of H,C,C1,C2,B,N,O n : num_seed_types num_ref (compulsory) integer : number of reference systems ref_dir (compulsory) character(1) character(2) ... character(n) n : number of reference systems character(i) : path of directory where the TB parameter files of the i-th reference system exists zdev_tol(compulsory) real : tolerance for deviation of average zval (atomic nuumber, see zval_seed_type) of the neighbourhood of each atomic entity while mapping dzval(compulsory) real : tolerance for deviation of zval (atomic nuumber, see zval_seed_type) of each atomic entity while mapping NOTE: start with 0 then increase by 1 if mapping fails bond_toll (compulsory) real : tolerance for deviation of bond length in Angstrom hop_range(compulsory) real : range(Angstrom) of hopping to be considered for mapping hop_range_min (compulsory) real : range of hopping within which all bonds to be necessarily mapped k_grid(compulsory) integer1 integer2 integer3 : grid of k points in which electronic structure to be calculated in the mapped NHO basis proj_todo character : 'no'/'NO' if mapping NOT to be done default is yes |