====== ReadFPLOBasisFunctions ====== ### ReadFPLOBasisFunctions(orbitals,file1,file2) reads the files specified by file1 and file2 that contain the wavefunctions obtained from the FPLO DFT calculation and returns interpolating functions corresponding to the names given by orbitals. ### ===== Input ===== * orbitals : list of string * file1 : string * file2 : string - optional - if given, relativistic wave functions are assumed where the large part is contained in file1 and the small part in file2 ===== Output ===== * list of InterpolatingFunction : large part of the wavefunctions if file2 is given, otherwise non-relativistic wave functions * list of InterpolatingFunction : small part of the wavefunctions if file2 is given, otherwise NULL ===== Example ===== ### For non-relativistic wave functions the orbitals are labeled "nl" where n is the principle quantum number and l is the letter corresponding to the angular momentum quantum number. For relativistic wave functions the orbitals are labeled "nlj" where j is the total angular momentum quantum number. ### ==== Input ==== orbs = {"3s","3p","3d","4d"} f = ReadFPLOBasisFunctions(orbs,"+fval.001.1") orbs = {"3d3/2","3d5/2"} G, F = ReadFPLOBasisFunctions(orbs,"+fval.001.1","+fval.001.2") ===== Table of contents ===== {{indexmenu>.#1}}