Boundstate and Continuum WF

[Guadaloupe]

Dear Dr.Gu, I am currently using the wave function output from PFAC, but I am not quite sure about the units of the amplitude for the continuum radial wave functions.

According to the review of "the flexible atomic code" the orthogonality condition is Integral dr [P(E)P(E')+Q(E)Q(E')]=Pi*Delta(E-E'). Is that right? Does this mean that the Continuum wave function are dimensionless? What about the bound state wave functions? Is the energy of the amplitudes in terms of Hartree or eV or something different? Best Regards

[mfgu]

all in atomic units

[jazspid]

Sorry to disturb old thread. About bound state orthogonality. Is the ortohgonality condiction: ∫(P{n1κ1}(r)*P{n2κ2}(r)+Q{n1κ1}(r)Q{n2κ2}(r))dr=δ{n1n2}*δ{κ1κ2} correct?(Sorry bad at LATEX) If it is, then the following results confuses me. I tried to calculate ∫(P{n1=3,κ1=1}(r)*P{n2=3,κ2=-2}(r))dr of Si1+:1s2_2s2_2p5_3s2_3p2. If the above orthogonality condition is correct, then this should be approximately 0? Since Q functions are generally much smaller than P functions? Here's my code:

from pfac import fac
fac.SetAtom('Si')
fac.Config('g','1s2 2s2 2p5 3s2 3p2')
fac.ConfigEnergy(0)
fac.OptimizeRadial('g')
fac.ConfigEnergy(1)
fac.Structure('Si1+.lev.b', ['g'])
fac.MemENTable('Si1+.lev.b')
fac.PrintTable('Si1+.lev.b','Si1+.lev',1)
fac.WaveFuncTable("Si1+(3p-).wf",3,1)
fac.WaveFuncTable("Si1+(3p+).wf",3,2)

According to another issue, the data I need is the 5th column. Then the integral returns 0.999486, which is too much larger than "approximately 0", but it is very close to 1. I guess the orthogonality condition above may be wrong, may I know what is the correct orthogonality condition? Or does there even exist such a orthogonality condition for bound states that looks like what Guadaloupe mentioned? Or is the program somehow acting faulty?
Sorry for the disturbance.