# Loop over all pairs of atom-type-sym-list and pick out relevant interactions # Whole matrix of atom types is covered, so we don't need to try order permutations variable atom_sym_i index ${kim_atom_type_sym_list} variable atom_type_i loop 10000 variable kim_atom_type_sym_list_mod string "" label loopi if "${atom_sym_i} == Ta" then & """ variable kim_atom_type_sym_list_mod string "${kim_atom_type_sym_list_mod} Ta" """ & else """ variable kim_atom_type_sym_list_mod string "${kim_atom_type_sym_list_mod} NULL" """ variable atom_sym_j index ${kim_atom_type_sym_list} variable atom_type_j loop 10000 label loopj if "(${atom_sym_i} == He) && (${atom_sym_j} == He)" then & "pair_coeff ${atom_type_i} ${atom_type_j} table ${kim_parameter_file_1} HeHe_Aziz" & elif "(${atom_sym_i} == He) && (${atom_sym_j} == Ta)" & "pair_coeff ${atom_type_i} ${atom_type_j} table ${kim_parameter_file_2} TaHe_Juslin" next atom_type_j next atom_sym_j jump SELF loopj variable atom_type_j delete next atom_type_i next atom_sym_i jump SELF loopi variable atom_type_i delete pair_coeff * * eam/alloy ${kim_parameter_file_3} ${kim_atom_type_sym_list_mod} variable kim_atom_type_sym_list_mod delete