GetSlaterIntegrals

GetSlaterIntegrals(OrbitalNames,RadialWavefunctions1,RadialWavefunctions2) calculates all Slater integrals for the given orbitals.

• 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

• R[“tau1 tau2 tau3 tau4”][k] : dictionary of Slater integrals indexed by a string corresponding to the orbitals as given by OrbitalNames (see 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

Example.Quanty

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