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.

• 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

• 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

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.

Example.Quanty

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")