swsym package

This package deals with symmetry operators of crystallographic space groups. It can read the standard space group definitions stored in symmetry.dat, generate all symmmetry elements, determine all symmetry equivalent positions, etc.

All symmetry operators symOp are defined by a matrix with dimensions of \([3\times 4\times n_{op}]\), where symOp(1:3,1:3,:) stores the \([3\times 3]\) rotation matrices while the symOp(1:3,4,:) holds the corresponding translation vectors.

Files

• swsym.add saves user defined symmetry operators
• swsym.bond generates all symmetry equivalent bonds
• swsym.generator returns symmetry operators of a given space group
• swsym.genreduce reduces symmetry operators to the generators
• swsym.isop determines if a matrix is symmetry operator
• swsym.operator generates all symmetry elements from given space group
• swsym.oporder determine the order of the symmetry operator
• swsym.point determines local point group symmetry in a space group
• swsym.position generates symmetry equivalent positions
• swsym.str generates a string equivalent of symmetry operators