====== GetSlaterIntegrals ====== ### GetSlaterIntegrals(OrbitalNames,RadialWavefunctions1,RadialWavefunctions2) calculates all Slater integrals for the given orbitals. ### ===== Input ===== * OrbitalNames : table of strings * RadialWavefunctions1 : table of InterpolatingFunction objects which belong to the orbitals determined by OrbitalNames * RadialWavefunctions2 : optional - table of InterpolatingFunction objects - if given, the function calculates relativistic Slater integrals where RadialWavefunctions1 are the large parts and RadialWavefunctions2 the small ones ===== Output ===== * R["tau1 tau2 tau3 tau4"][k] : dictionary of Slater integrals indexed by a string corresponding to the orbitals as given by OrbitalNames (see example) ===== Example ===== ### Given a grid r for the radial coordinate and the radial wave function R3dVal evaluated at that grid we can create interpolating functions and use them to calculate slater integrals ### ==== Input ==== R3d = InterpolatingFunction.Spline(r,R3dVal) -- calculate Slater integrals for 3d shell Fk = GetSlaterIntegrals({"3d"},{R3d}) F0dd = Fk["3d 3d 3d 3d"][0]*EnergyUnits.Ha.value F2dd = Fk["3d 3d 3d 3d"][2]*EnergyUnits.Ha.value F4dd = Fk["3d 3d 3d 3d"][4]*EnergyUnits.Ha.value ==== Result ==== ===== Table of contents ===== {{indexmenu>.#1}}