Continuum wave-functions are abruptly truncated

[Kneec-Ap]

Hi,

as expressed already in Issue #188, the continuum wavefunction is calculated up to a certain fraction of the Bohr Radius.
After that it remains at a constant value as in the attached image.
The code I'm trying is very simple

fac.Config('grd.0','1s1')
fac.ConfigEnergy(0)
fac.OptimizeRadial(['grd.0'])
fac.ConfigEnergy(1)
fac.WaveFuncTable('cont.txt', 0, 2, 1000)

Any idea of what I'm doing wrong?

Thanks.

[mfgu]

these are one electron radial wavefunctions. it only depends on the configurations specified in the OptimizeRadial function. multi-electron wavefunctions can not be expressed as a single radial function. they are linear combinations of many slater determinants combining all electrons.

for the continuum wavefunction, the radial grid is divided into two regions, the first from 0 - ilast rows, the table is the same as for bound orbitals, from ilast+1 up, the table gives the the amplitudes and phases of the wavefunction, with columns in this order:
radial index, radii, amplitude (A) of the large component, phase (phi) of the large component, amplitude1 (A1) of the small component, amplitude2 (A2) of the small component.
the wavefunction in this region can be reconstructed as
P(r) = Asin(phi)
Q(r) = A1cos(phi) + A2*sin(phi)